2-chloro-1-methyl-4-propan-2-ylbenzene;cumene;1,3-difluoro-2-methyl-5-propan-2-ylbenzene;1,3-difluoro-5-propan-2-ylbenzene;bis(2-fluoro-1-methyl-4-propan-2-ylbenzene);methane;2-methylbutane;3-methylbutylbenzene;2-methylpropane;tris(1-methyl-4-propan-2-ylbenzene);1-phenyl-3-propan-2-ylbenzene;5-propan-2-ylbicyclo[2.2.1]hept-2-ene;propan-2-ylcyclohexane;1-propan-2-ylnaphthalene;(2-propan-2-ylphenyl)methanol;3-propan-2-ylpyridine;2-propan-2-ylthiophene;1-propan-2-yl-3-(trifluoromethoxy)benzene

C212H327ClF9NO2S — CID 162100577

IUPAC2-chloro-1-methyl-4-propan-2-ylbenzene;cumene;1,3-difluoro-2-methyl-5-propan-2-ylbenzene;1,3-difluoro-5-propan-2-ylbenzene;bis(2-fluoro-1-methyl-4-propan-2-ylbenzene);methane;2-methylbutane;3-methylbutylbenzene;2-methylpropane;tris(1-methyl-4-propan-2-ylbenzene);1-phenyl-3-propan-2-ylbenzene;5-propan-2-ylbicyclo[2.2.1]hept-2-ene;propan-2-ylcyclohexane;1-propan-2-ylnaphthalene;(2-propan-2-ylphenyl)methanol;3-propan-2-ylpyridine;2-propan-2-ylthiophene;1-propan-2-yl-3-(trifluoromethoxy)benzene
SMILESC.C.C.C.C.C.C.C.C.C.C.C.C.CC(C)C.CC(C)C1CC2C=CC1C2.CC(C)C1CCCCC1.CC(C)CCc1ccccc1.CC(C)c1cc(F)cc(F)c1.CC(C)c1cccc(-c2ccccc2)c1.CC(C)c1cccc(OC(F)(F)F)c1.CC(C)c1cccc2ccccc12.CC(C)c1ccccc1.CC(C)c1ccccc1.CC(C)c1ccccc1CO.CC(C)c1cccnc1.CC(C)c1cccs1.CCC(C)C.Cc1c(F)cc(C(C)C)cc1F.Cc1ccc(C(C)C)cc1.Cc1ccc(C(C)C)cc1.Cc1ccc(C(C)C)cc1.Cc1ccc(C(C)C)cc1Cl.Cc1ccc(C(C)C)cc1F.Cc1ccc(C(C)C)cc1F
InChIInChI=1S/C15H16.C13H14.C11H16.C10H13Cl.C10H11F3O.C10H12F2.2C10H13F.C10H14O.C10H16.3C10H14.C9H10F2.C9H18.2C9H12.C8H11N.C7H10S.C5H12.C4H10.13CH4/c1-12(2)14-9-6-10-15(11-14)13-7-4-3-5-8-13;1-10(2)12-9-5-7-11-6-3-4-8-13(11)12;1-10(2)8-9-11-6-4-3-5-7-11;1-7(2)9-5-4-8(3)10(11)6-9;1-7(2)8-4-3-5-9(6-8)14-10(11,12)13;1-6(2)8-4-9(11)7(3)10(12)5-8;2*1-7(2)9-5-4-8(3)10(11)6-9;1-8(2)10-6-4-3-5-9(10)7-11;1-7(2)10-6-8-3-4-9(10)5-8;3*1-8(2)10-6-4-9(3)5-7-10;1-6(2)7-3-8(10)5-9(11)4-7;3*1-8(2)9-6-4-3-5-7-9;1-7(2)8-4-3-5-9-6-8;1-6(2)7-4-3-5-8-7;1-4-5(2)3;1-4(2)3;;;;;;;;;;;;;/h3-12H,1-2H3;3-10H,1-2H3;3-7,10H,8-9H2,1-2H3;4-7H,1-3H3;3-7H,1-2H3;4-6H,1-3H3;2*4-7H,1-3H3;3-6,8,11H,7H2,1-2H3;3-4,7-10H,5-6H2,1-2H3;3*4-8H,1-3H3;3-6H,1-2H3;8-9H,3-7H2,1-2H3;2*3-8H,1-2H3;3-7H,1-2H3;3-6H,1-2H3;5H,4H2,1-3H3;4H,1-3H3;13*1H4
InChIKeyZEVDBZKZPHNIAV-UHFFFAOYSA-N
MW3160.45 g/mol
LogP72.61
Rot. Bonds25

About 2-chloro-1-methyl-4-propan-2-ylbenzene;cumene;1,3-difluoro-2-methyl-5-propan-2-ylbenzene;1,3-difluoro-5-propan-2-ylbenzene;bis(2-fluoro-1-methyl-4-propan-2-ylbenzene);methane;2-methylbutane;3-methylbutylbenzene;2-methylpropane;tris(1-methyl-4-propan-2-ylbenzene);1-phenyl-3-propan-2-ylbenzene;5-propan-2-ylbicyclo[2.2.1]hept-2-ene;propan-2-ylcyclohexane;1-propan-2-ylnaphthalene;(2-propan-2-ylphenyl)methanol;3-propan-2-ylpyridine;2-propan-2-ylthiophene;1-propan-2-yl-3-(trifluoromethoxy)benzene

2-chloro-1-methyl-4-propan-2-ylbenzene;cumene;1,3-difluoro-2-methyl-5-propan-2-ylbenzene;1,3-difluoro-5-propan-2-ylbenzene;bis(2-fluoro-1-methyl-4-propan-2-ylbenzene);methane;2-methylbutane;3-methylbutylbenzene;2-methylpropane;tris(1-methyl-4-propan-2-ylbenzene);1-phenyl-3-propan-2-ylbenzene;5-propan-2-ylbicyclo[2.2.1]hept-2-ene;propan-2-ylcyclohexane;1-propan-2-ylnaphthalene;(2-propan-2-ylphenyl)methanol;3-propan-2-ylpyridine;2-propan-2-ylthiophene;1-propan-2-yl-3-(trifluoromethoxy)benzene (PubChem CID 162100577) has the molecular formula C212H327ClF9NO2S and a molecular weight of 3160.45 g/mol. Its IUPAC name is 2-chloro-1-methyl-4-propan-2-ylbenzene;cumene;1,3-difluoro-2-methyl-5-propan-2-ylbenzene;1,3-difluoro-5-propan-2-ylbenzene;bis(2-fluoro-1-methyl-4-propan-2-ylbenzene);methane;2-methylbutane;3-methylbutylbenzene;2-methylpropane;tris(1-methyl-4-propan-2-ylbenzene);1-phenyl-3-propan-2-ylbenzene;5-propan-2-ylbicyclo[2.2.1]hept-2-ene;propan-2-ylcyclohexane;1-propan-2-ylnaphthalene;(2-propan-2-ylphenyl)methanol;3-propan-2-ylpyridine;2-propan-2-ylthiophene;1-propan-2-yl-3-(trifluoromethoxy)benzene.

Molecular Properties

Compound Name2-chloro-1-methyl-4-propan-2-ylbenzene;cumene;1,3-difluoro-2-methyl-5-propan-2-ylbenzene;1,3-difluoro-5-propan-2-ylbenzene;bis(2-fluoro-1-methyl-4-propan-2-ylbenzene);methane;2-methylbutane;3-methylbutylbenzene;2-methylpropane;tris(1-methyl-4-propan-2-ylbenzene);1-phenyl-3-propan-2-ylbenzene;5-propan-2-ylbicyclo[2.2.1]hept-2-ene;propan-2-ylcyclohexane;1-propan-2-ylnaphthalene;(2-propan-2-ylphenyl)methanol;3-propan-2-ylpyridine;2-propan-2-ylthiophene;1-propan-2-yl-3-(trifluoromethoxy)benzene
PubChem CID162100577
Molecular FormulaC212H327ClF9NO2S
Molecular Weight3160.45 g/mol
Exact Mass3157.48
IUPAC Name2-chloro-1-methyl-4-propan-2-ylbenzene;cumene;1,3-difluoro-2-methyl-5-propan-2-ylbenzene;1,3-difluoro-5-propan-2-ylbenzene;bis(2-fluoro-1-methyl-4-propan-2-ylbenzene);methane;2-methylbutane;3-methylbutylbenzene;2-methylpropane;tris(1-methyl-4-propan-2-ylbenzene);1-phenyl-3-propan-2-ylbenzene;5-propan-2-ylbicyclo[2.2.1]hept-2-ene;propan-2-ylcyclohexane;1-propan-2-ylnaphthalene;(2-propan-2-ylphenyl)methanol;3-propan-2-ylpyridine;2-propan-2-ylthiophene;1-propan-2-yl-3-(trifluoromethoxy)benzene
SMILESC.C.C.C.C.C.C.C.C.C.C.C.C.CC(C)C.CC(C)C1CC2C=CC1C2.CC(C)C1CCCCC1.CC(C)CCc1ccccc1.CC(C)c1cc(F)cc(F)c1.CC(C)c1cccc(-c2ccccc2)c1.CC(C)c1cccc(OC(F)(F)F)c1.CC(C)c1cccc2ccccc12.CC(C)c1ccccc1.CC(C)c1ccccc1.CC(C)c1ccccc1CO.CC(C)c1cccnc1.CC(C)c1cccs1.CCC(C)C.Cc1c(F)cc(C(C)C)cc1F.Cc1ccc(C(C)C)cc1.Cc1ccc(C(C)C)cc1.Cc1ccc(C(C)C)cc1.Cc1ccc(C(C)C)cc1Cl.Cc1ccc(C(C)C)cc1F.Cc1ccc(C(C)C)cc1F
InChIInChI=1S/C15H16.C13H14.C11H16.C10H13Cl.C10H11F3O.C10H12F2.2C10H13F.C10H14O.C10H16.3C10H14.C9H10F2.C9H18.2C9H12.C8H11N.C7H10S.C5H12.C4H10.13CH4/c1-12(2)14-9-6-10-15(11-14)13-7-4-3-5-8-13;1-10(2)12-9-5-7-11-6-3-4-8-13(11)12;1-10(2)8-9-11-6-4-3-5-7-11;1-7(2)9-5-4-8(3)10(11)6-9;1-7(2)8-4-3-5-9(6-8)14-10(11,12)13;1-6(2)8-4-9(11)7(3)10(12)5-8;2*1-7(2)9-5-4-8(3)10(11)6-9;1-8(2)10-6-4-3-5-9(10)7-11;1-7(2)10-6-8-3-4-9(10)5-8;3*1-8(2)10-6-4-9(3)5-7-10;1-6(2)7-3-8(10)5-9(11)4-7;3*1-8(2)9-6-4-3-5-7-9;1-7(2)8-4-3-5-9-6-8;1-6(2)7-4-3-5-8-7;1-4-5(2)3;1-4(2)3;;;;;;;;;;;;;/h3-12H,1-2H3;3-10H,1-2H3;3-7,10H,8-9H2,1-2H3;4-7H,1-3H3;3-7H,1-2H3;4-6H,1-3H3;2*4-7H,1-3H3;3-6,8,11H,7H2,1-2H3;3-4,7-10H,5-6H2,1-2H3;3*4-8H,1-3H3;3-6H,1-2H3;8-9H,3-7H2,1-2H3;2*3-8H,1-2H3;3-7H,1-2H3;3-6H,1-2H3;5H,4H2,1-3H3;4H,1-3H3;13*1H4
InChIKeyZEVDBZKZPHNIAV-UHFFFAOYSA-N
XLogP72.61
TPSA42.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds25
Heavy Atoms226
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5003160.45
LogP ≤ 572.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 2-chloro-1-methyl-4-propan-2-ylbenzene;cumene;1,3-difluoro-2-methyl-5-propan-2-ylbenzene;1,3-difluoro-5-propan-2-ylbenzene;bis(2-fluoro-1-methyl-4-propan-2-ylbenzene);methane;2-methylbutane;3-methylbutylbenzene;2-methylpropane;tris(1-methyl-4-propan-2-ylbenzene);1-phenyl-3-propan-2-ylbenzene;5-propan-2-ylbicyclo[2.2.1]hept-2-ene;propan-2-ylcyclohexane;1-propan-2-ylnaphthalene;(2-propan-2-ylphenyl)methanol;3-propan-2-ylpyridine;2-propan-2-ylthiophene;1-propan-2-yl-3-(trifluoromethoxy)benzene with MolForge

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Related Compounds

2-Chloro-1-methyl-4-propan-2-ylbenzene;cumene;1,3-difluoro-2-methyl-5-propan-2-ylbenzene;1,3-difluoro-5-propan-2-ylbenzene;bis(2-fluoro-1-methyl-4-propan-2-ylbenzene);2-methylbutane;3-methylbutylbenzene;2-methylpropane;tris(1-methyl-4-propan-2-ylbenzene);1-phenyl-3-propan-2-ylbenzene;5-propan-2-ylbicyclo[2.2.1]hept-2-ene;propan-2-ylcyclohexane;1-propan-2-ylnaphthalene;(2-propan-2-ylphenyl)methanol;3-propan-2-ylpyridine;2-propan-2-ylthiophene;1-propan-2-yl-3-(trifluoromethoxy)benzene
CID 157480403
1-Tert-butyl-2-chlorobenzene;1-tert-butyl-3-chlorobenzene;1-tert-butyl-4-chlorobenzene;1-tert-butyl-2-chloro-4-fluorobenzene;1-tert-butyl-2-chloro-4-methoxybenzene;1-tert-butyl-4-chloro-2-methylbenzene;2-tert-butyl-5-chlorothiophene;1-tert-butyl-2,4-difluorobenzene;1-tert-butyl-4-fluorobenzene;1-tert-butyl-4-methoxybenzene;1-tert-butyl-2-methylbenzene;1-tert-butyl-4-methylbenzene;3-tert-butylpyridine;2-tert-butylthiophene;1-tert-butyl-3-(trifluoromethyl)benzene;toluene
CID 157790726
1-Chloro-4-methylbenzene;2,4-difluoro-1-methylbenzene;2,2-dimethylpropane;1-fluoro-2-methylbenzene;1-fluoro-4-methylbenzene;1-methoxy-4-methylbenzene;1-methoxypropane;4-methylbenzonitrile;methylcyclohexane;4-methylcyclohexan-1-ol;methylcyclopentane;2-methylnaphthalene;4-methyloxane;3-methyloxetane;3-methyloxolane;2-methylpyridine;2-methylthiophene;pentane;toluene;1,3,5-trifluoro-2-methylbenzene;1,1,1-trifluoropropane
CID 157963483
2-Chloro-4-[4-(2,2-dimethylpropyl)phenyl]thiophene;2-chloro-5-[4-(2,2-dimethylpropyl)phenyl]thiophene;1-(2,2-dimethylpropyl)-4-(3-ethylphenyl)benzene;1-(2,2-dimethylpropyl)-4-(4-ethylphenyl)benzene;1-(2,2-dimethylpropyl)-4-[3-(methoxymethyl)phenyl]benzene;1-(2,2-dimethylpropyl)-4-(3-methoxyphenyl)benzene;1-(2,2-dimethylpropyl)-4-(4-methoxyphenyl)benzene;[3-[4-(2,2-dimethylpropyl)phenyl]phenyl]methanol;3-[4-(2,2-dimethylpropyl)phenyl]pyridine;4-[4-(2,2-dimethylpropyl)phenyl]pyridine;1-(2,2-dimethylpropyl)-4-[3-(trifluoromethyl)phenyl]benzene;1-(2,2-dimethylpropyl)-4-[4-(trifluoromethyl)phenyl]benzene
CID 158847347
1-Chloro-3-[4-(2,2-dimethylpropyl)phenyl]benzene;1-chloro-4-[4-(2,2-dimethylpropyl)phenyl]benzene;2-chloro-4-[4-(2,2-dimethylpropyl)phenyl]thiophene;2-chloro-5-[4-(2,2-dimethylpropyl)phenyl]thiophene;1-(2,2-dimethylpropyl)-4-(3-ethylphenyl)benzene;1-(2,2-dimethylpropyl)-4-(4-ethylphenyl)benzene;1-(2,2-dimethylpropyl)-4-[3-(methoxymethyl)phenyl]benzene;1-(2,2-dimethylpropyl)-4-(3-methoxyphenyl)benzene;1-(2,2-dimethylpropyl)-4-(4-methoxyphenyl)benzene;4-(2,2-dimethylpropyl)-2-methyl-1-phenylbenzene;[3-[4-(2,2-dimethylpropyl)phenyl]phenyl]methanol;3-[4-(2,2-dimethylpropyl)phenyl]pyridine;4-[4-(2,2-dimethylpropyl)phenyl]pyridine;1-(2,2-dimethylpropyl)-4-[3-(trifluoromethyl)phenyl]benzene;1-(2,2-dimethylpropyl)-4-[4-(trifluoromethyl)phenyl]benzene
CID 160033737
1-Tert-butyl-3-chlorobenzene;2-tert-butyl-1,4-dichlorobenzene;1-tert-butyl-3-fluorobenzene;4-tert-butyl-2-fluoro-1-methylbenzene;(2-tert-butyl-4-methylphenyl)methanol;(5-tert-butyl-2-methylphenyl)methanol;5-tert-butyl-2-methylpyridine;4-tert-butyl-1-methyl-2-(trifluoromethyl)benzene;2-tert-butyl-1,3-thiazole;1-tert-butyl-3-(trifluoromethoxy)benzene;1-tert-butyl-3-(trifluoromethyl)benzene;1-tert-butyl-4-(trifluoromethyl)benzene;2-methylpyridine
CID 160284391
2-Chloro-1-fluoro-3-propan-2-ylbenzene;1-chloro-3-methyl-2-propan-2-ylbenzene;1-chloro-2-propan-2-ylbenzene;1-(difluoromethyl)-2-propan-2-ylbenzene;1,4-difluoro-2-propan-2-ylbenzene;1,4-dimethoxy-2-propan-2-ylbenzene;2,4-dimethoxy-1-propan-2-ylbenzene;1,2-dimethyl-3-propan-2-ylbenzene;1,3-dimethyl-2-propan-2-ylbenzene;1-ethoxy-2-propan-2-ylbenzene;1-ethyl-2-propan-2-ylbenzene;4-fluoro-1-methoxy-2-propan-2-ylbenzene;1-fluoro-2-methyl-3-propan-2-ylbenzene;1-fluoro-3-methyl-2-propan-2-ylbenzene;4-fluoro-1-methyl-2-propan-2-ylbenzene;4-fluoro-2-methyl-1-propan-2-ylbenzene;1-(methoxymethyl)-2-propan-2-ylbenzene;1-methoxy-2-propan-2-ylbenzene;2-methoxy-3-propan-2-ylpyridine;1-methyl-2-propan-2-ylbenzene;3-methyl-4-propan-2-ylthiophene;1-phenyl-2-propan-2-ylbenzene;2-propan-2-ylphenol;1-propan-2-yl-2-(trifluoromethyl)benzene
CID 160356053
5-tert-butyl-2,3-difluoropyridine;bis(1-tert-butyl-4-methylbenzene);2-tert-butyl-5-methylthiophene;(3-tert-butylphenoxy)-pentafluoro-lambda6-sulfane;(3-tert-butylphenyl)-pentafluoro-lambda6-sulfane;1-chloro-2,4-difluoro-5-propan-2-ylbenzene;1,3-difluoro-5-methyl-2-propan-2-ylbenzene;2-fluoro-1-methyl-4-propan-2-ylbenzene;2-fluoro-4-methyl-1-propan-2-ylbenzene;methane;1-methyl-4-propan-2-ylbenzene;7-methyl-5-propan-2-yl-3,4-dihydro-2H-chromene
CID 158440167
tert-butylbenzene;1-tert-butyl-3-fluorobenzene;1-tert-butyl-3-fluoro-5-methylbenzene;5-tert-butyl-3-fluoro-2-methylpyridine;1-tert-butyl-4-methylbenzene;2-tert-butyl-5-methylthiophene;1-chloro-3-methyl-5-propan-2-ylbenzene;1,2-difluoro-3-methyl-5-propan-2-ylbenzene;1-fluoro-2-methyl-4-propan-2-ylbenzene;1-fluoro-3-methyl-5-propan-2-ylbenzene;methane;3-methyl-2-(4-methylphenyl)butan-1-ol;1-methyl-4-(2-methylpropyl)benzene;3-methyl-2-[3-(pentafluoro-lambda6-sulfanyl)oxyphenyl]butan-1-ol;1-methyl-4-propan-2-ylbenzene;7-methyl-5-propan-2-yl-3,4-dihydro-2H-chromene;pentafluoro-[3-methyl-2-(4-methylphenyl)butoxy]-lambda6-sulfane
CID 158706892
1-chloro-3-fluoro-5-(2-methylpropyl)benzene;1-chloro-3-methyl-5-(2-methylpropyl)benzene;2-chloro-5-(2-methylpropyl)thiophene;1,3-difluoro-5-(3-methylbutan-2-yl)benzene;2-(3,4-difluoro-5-methylphenyl)-3-methylbutan-1-ol;1-fluoro-3-methyl-5-(2-methylpropyl)benzene;2-fluoro-1-methyl-4-(2-methylpropyl)benzene;3-fluoro-2-methyl-5-(2-methylpropyl)pyridine;2-(3-fluoro-5-methylphenyl)-3-methylbutan-1-ol;3-fluoro-5-(2-methylpropyl)pyridine;6-fluoro-4-propan-2-yl-3,4-dihydro-2H-chromene;1-methyl-4-(2-methylpropyl)benzene
CID 159297949
1-chloro-3-methyl-5-(3-methylbutan-2-yl)benzene;1,3-difluoro-2-methyl-5-(3-methylbutan-2-yl)benzene;2-(3,4-difluoro-5-methylphenyl)-3-methylbutan-1-ol;1-fluoro-3-(3-methylbutan-2-yl)benzene;1-fluoro-2-methyl-4-(3-methylbutan-2-yl)benzene;bis(1-fluoro-3-methyl-5-(3-methylbutan-2-yl)benzene);3-fluoro-2-methyl-5-(3-methylbutan-2-yl)pyridine;2-(3-fluoro-5-methylphenyl)-3-methylbutan-1-ol;6-fluoro-4-propan-2-yl-3,4-dihydro-2H-chromene;methane;3-methylbutan-2-ylbenzene;bis(1-methyl-4-(3-methylbutan-2-yl)benzene);2-methyl-5-(3-methylbutan-2-yl)thiophene;1-methyl-4-(2-methylpropyl)benzene;2-methylpropylbenzene
CID 159882898
tert-butylbenzene;5-tert-butyl-2,3-difluoropyridine;1-tert-butyl-3-fluorobenzene;1-tert-butyl-3-fluoro-5-methylbenzene;tris(1-tert-butyl-4-methylbenzene);2-tert-butyl-5-methylthiophene;(3-tert-butylphenyl)-pentafluoro-lambda6-sulfane;1-chloro-3-methyl-5-propan-2-ylbenzene;1,3-difluoro-2-methyl-5-propan-2-ylbenzene;1-fluoro-2-methyl-4-propan-2-ylbenzene;1-fluoro-3-methyl-5-propan-2-ylbenzene;7-fluoro-5-propan-2-yl-3,4-dihydro-2H-chromene;methane;1-methyl-4-propan-2-ylbenzene;pentafluoro-[2-(4-fluorophenyl)-3-methylbutoxy]-lambda6-sulfane
CID 160045758

Frequently Asked Questions

What is the IUPAC name of 2-chloro-1-methyl-4-propan-2-ylbenzene;cumene;1,3-difluoro-2-methyl-5-propan-2-ylbenzene;1,3-difluoro-5-propan-2-ylbenzene;bis(2-fluoro-1-methyl-4-propan-2-ylbenzene);methane;2-methylbutane;3-methylbutylbenzene;2-methylpropane;tris(1-methyl-4-propan-2-ylbenzene);1-phenyl-3-propan-2-ylbenzene;5-propan-2-ylbicyclo[2.2.1]hept-2-ene;propan-2-ylcyclohexane;1-propan-2-ylnaphthalene;(2-propan-2-ylphenyl)methanol;3-propan-2-ylpyridine;2-propan-2-ylthiophene;1-propan-2-yl-3-(trifluoromethoxy)benzene?
The IUPAC name of 2-chloro-1-methyl-4-propan-2-ylbenzene;cumene;1,3-difluoro-2-methyl-5-propan-2-ylbenzene;1,3-difluoro-5-propan-2-ylbenzene;bis(2-fluoro-1-methyl-4-propan-2-ylbenzene);methane;2-methylbutane;3-methylbutylbenzene;2-methylpropane;tris(1-methyl-4-propan-2-ylbenzene);1-phenyl-3-propan-2-ylbenzene;5-propan-2-ylbicyclo[2.2.1]hept-2-ene;propan-2-ylcyclohexane;1-propan-2-ylnaphthalene;(2-propan-2-ylphenyl)methanol;3-propan-2-ylpyridine;2-propan-2-ylthiophene;1-propan-2-yl-3-(trifluoromethoxy)benzene (CID 162100577) is 2-chloro-1-methyl-4-propan-2-ylbenzene;cumene;1,3-difluoro-2-methyl-5-propan-2-ylbenzene;1,3-difluoro-5-propan-2-ylbenzene;bis(2-fluoro-1-methyl-4-propan-2-ylbenzene);methane;2-methylbutane;3-methylbutylbenzene;2-methylpropane;tris(1-methyl-4-propan-2-ylbenzene);1-phenyl-3-propan-2-ylbenzene;5-propan-2-ylbicyclo[2.2.1]hept-2-ene;propan-2-ylcyclohexane;1-propan-2-ylnaphthalene;(2-propan-2-ylphenyl)methanol;3-propan-2-ylpyridine;2-propan-2-ylthiophene;1-propan-2-yl-3-(trifluoromethoxy)benzene.
What is the SMILES notation for 2-chloro-1-methyl-4-propan-2-ylbenzene;cumene;1,3-difluoro-2-methyl-5-propan-2-ylbenzene;1,3-difluoro-5-propan-2-ylbenzene;bis(2-fluoro-1-methyl-4-propan-2-ylbenzene);methane;2-methylbutane;3-methylbutylbenzene;2-methylpropane;tris(1-methyl-4-propan-2-ylbenzene);1-phenyl-3-propan-2-ylbenzene;5-propan-2-ylbicyclo[2.2.1]hept-2-ene;propan-2-ylcyclohexane;1-propan-2-ylnaphthalene;(2-propan-2-ylphenyl)methanol;3-propan-2-ylpyridine;2-propan-2-ylthiophene;1-propan-2-yl-3-(trifluoromethoxy)benzene?
The canonical SMILES for 2-chloro-1-methyl-4-propan-2-ylbenzene;cumene;1,3-difluoro-2-methyl-5-propan-2-ylbenzene;1,3-difluoro-5-propan-2-ylbenzene;bis(2-fluoro-1-methyl-4-propan-2-ylbenzene);methane;2-methylbutane;3-methylbutylbenzene;2-methylpropane;tris(1-methyl-4-propan-2-ylbenzene);1-phenyl-3-propan-2-ylbenzene;5-propan-2-ylbicyclo[2.2.1]hept-2-ene;propan-2-ylcyclohexane;1-propan-2-ylnaphthalene;(2-propan-2-ylphenyl)methanol;3-propan-2-ylpyridine;2-propan-2-ylthiophene;1-propan-2-yl-3-(trifluoromethoxy)benzene is C.C.C.C.C.C.C.C.C.C.C.C.C.CC(C)C.CC(C)C1CC2C=CC1C2.CC(C)C1CCCCC1.CC(C)CCc1ccccc1.CC(C)c1cc(F)cc(F)c1.CC(C)c1cccc(-c2ccccc2)c1.CC(C)c1cccc(OC(F)(F)F)c1.CC(C)c1cccc2ccccc12.CC(C)c1ccccc1.CC(C)c1ccccc1.CC(C)c1ccccc1CO.CC(C)c1cccnc1.CC(C)c1cccs1.CCC(C)C.Cc1c(F)cc(C(C)C)cc1F.Cc1ccc(C(C)C)cc1.Cc1ccc(C(C)C)cc1.Cc1ccc(C(C)C)cc1.Cc1ccc(C(C)C)cc1Cl.Cc1ccc(C(C)C)cc1F.Cc1ccc(C(C)C)cc1F.
What is the InChIKey of 2-chloro-1-methyl-4-propan-2-ylbenzene;cumene;1,3-difluoro-2-methyl-5-propan-2-ylbenzene;1,3-difluoro-5-propan-2-ylbenzene;bis(2-fluoro-1-methyl-4-propan-2-ylbenzene);methane;2-methylbutane;3-methylbutylbenzene;2-methylpropane;tris(1-methyl-4-propan-2-ylbenzene);1-phenyl-3-propan-2-ylbenzene;5-propan-2-ylbicyclo[2.2.1]hept-2-ene;propan-2-ylcyclohexane;1-propan-2-ylnaphthalene;(2-propan-2-ylphenyl)methanol;3-propan-2-ylpyridine;2-propan-2-ylthiophene;1-propan-2-yl-3-(trifluoromethoxy)benzene?
The InChIKey is ZEVDBZKZPHNIAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16.C13H14.C11H16.C10H13Cl.C10H11F3O.C10H12F2.2C10H13F.C10H14O.C10H16.3C10H14.C9H10F2.C9H18.2C9H12.C8H11N.C7H10S.C5H12.C4H10.13CH4/c1-12(2)14-9-6-10-15(11-14)13-7-4-3-5-8-13;1-10(2)12-9-5-7-11-6-3-4-8-13(11)12;1-10(2)8-9-11-6-4-3-5-7-11;1-7(2)9-5-4-8(3)10(11)6-9;1-7(2)8-4-3-5-9(6-8)14-10(11,12)13;1-6(2)8-4-9(11)7(3)10(12)5-8;2*1-7(2)9-5-4-8(3)10(11)6-9;1-8(2)10-6-4-3-5-9(10)7-11;1-7(2)10-6-8-3-4-9(10)5-8;3*1-8(2)10-6-4-9(3)5-7-10;1-6(2)7-3-8(10)5-9(11)4-7;3*1-8(2)9-6-4-3-5-7-9;1-7(2)8-4-3-5-9-6-8;1-6(2)7-4-3-5-8-7;1-4-5(2)3;1-4(2)3;;;;;;;;;;;;;/h3-12H,1-2H3;3-10H,1-2H3;3-7,10H,8-9H2,1-2H3;4-7H,1-3H3;3-7H,1-2H3;4-6H,1-3H3;2*4-7H,1-3H3;3-6,8,11H,7H2,1-2H3;3-4,7-10H,5-6H2,1-2H3;3*4-8H,1-3H3;3-6H,1-2H3;8-9H,3-7H2,1-2H3;2*3-8H,1-2H3;3-7H,1-2H3;3-6H,1-2H3;5H,4H2,1-3H3;4H,1-3H3;13*1H4.
What are the key properties of 2-chloro-1-methyl-4-propan-2-ylbenzene;cumene;1,3-difluoro-2-methyl-5-propan-2-ylbenzene;1,3-difluoro-5-propan-2-ylbenzene;bis(2-fluoro-1-methyl-4-propan-2-ylbenzene);methane;2-methylbutane;3-methylbutylbenzene;2-methylpropane;tris(1-methyl-4-propan-2-ylbenzene);1-phenyl-3-propan-2-ylbenzene;5-propan-2-ylbicyclo[2.2.1]hept-2-ene;propan-2-ylcyclohexane;1-propan-2-ylnaphthalene;(2-propan-2-ylphenyl)methanol;3-propan-2-ylpyridine;2-propan-2-ylthiophene;1-propan-2-yl-3-(trifluoromethoxy)benzene?
2-chloro-1-methyl-4-propan-2-ylbenzene;cumene;1,3-difluoro-2-methyl-5-propan-2-ylbenzene;1,3-difluoro-5-propan-2-ylbenzene;bis(2-fluoro-1-methyl-4-propan-2-ylbenzene);methane;2-methylbutane;3-methylbutylbenzene;2-methylpropane;tris(1-methyl-4-propan-2-ylbenzene);1-phenyl-3-propan-2-ylbenzene;5-propan-2-ylbicyclo[2.2.1]hept-2-ene;propan-2-ylcyclohexane;1-propan-2-ylnaphthalene;(2-propan-2-ylphenyl)methanol;3-propan-2-ylpyridine;2-propan-2-ylthiophene;1-propan-2-yl-3-(trifluoromethoxy)benzene has a molecular weight of 3160.45 g/mol, XLogP of 72.61, 25 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1-methyl-4-propan-2-ylbenzene;cumene;1,3-difluoro-2-methyl-5-propan-2-ylbenzene;1,3-difluoro-5-propan-2-ylbenzene;bis(2-fluoro-1-methyl-4-propan-2-ylbenzene);methane;2-methylbutane;3-methylbutylbenzene;2-methylpropane;tris(1-methyl-4-propan-2-ylbenzene);1-phenyl-3-propan-2-ylbenzene;5-propan-2-ylbicyclo[2.2.1]hept-2-ene;propan-2-ylcyclohexane;1-propan-2-ylnaphthalene;(2-propan-2-ylphenyl)methanol;3-propan-2-ylpyridine;2-propan-2-ylthiophene;1-propan-2-yl-3-(trifluoromethoxy)benzene is sourced from PubChem (CID 162100577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).