1-tert-butyl-3-chloro-2-fluorobenzene;2-tert-butyl-1-chloro-3-fluorobenzene;2-tert-butyl-4-chloro-1-fluorobenzene;2-tert-butyl-1,3-difluorobenzene;2-tert-butyl-1,4-difluorobenzene;1-tert-butyl-2-(difluoromethoxy)benzene;1-tert-butyl-3,5-dimethylbenzene;1-tert-butyl-2-fluorobenzene;1-tert-butyl-4-fluoro-2-(trifluoromethyl)benzene;1-tert-butyl-2-methylbenzene;1-tert-butyl-4-methylbenzene;4-tert-butyl-1-oxidopyridin-1-ium;1-tert-butyl-2-(trifluoromethoxy)benzene;4-tert-butyl-3-(trifluoromethyl)pyridine

C146H187Cl3F20N2O3 — CID 159187304

IUPAC1-tert-butyl-3-chloro-2-fluorobenzene;2-tert-butyl-1-chloro-3-fluorobenzene;2-tert-butyl-4-chloro-1-fluorobenzene;2-tert-butyl-1,3-difluorobenzene;2-tert-butyl-1,4-difluorobenzene;1-tert-butyl-2-(difluoromethoxy)benzene;1-tert-butyl-3,5-dimethylbenzene;1-tert-butyl-2-fluorobenzene;1-tert-butyl-4-fluoro-2-(trifluoromethyl)benzene;1-tert-butyl-2-methylbenzene;1-tert-butyl-4-methylbenzene;4-tert-butyl-1-oxidopyridin-1-ium;1-tert-butyl-2-(trifluoromethoxy)benzene;4-tert-butyl-3-(trifluoromethyl)pyridine
SMILESCC(C)(C)c1c(F)cccc1Cl.CC(C)(C)c1c(F)cccc1F.CC(C)(C)c1cc(Cl)ccc1F.CC(C)(C)c1cc(F)ccc1F.CC(C)(C)c1cc[n+]([O-])cc1.CC(C)(C)c1ccc(F)cc1C(F)(F)F.CC(C)(C)c1cccc(Cl)c1F.CC(C)(C)c1ccccc1F.CC(C)(C)c1ccccc1OC(F)(F)F.CC(C)(C)c1ccccc1OC(F)F.CC(C)(C)c1ccncc1C(F)(F)F.Cc1cc(C)cc(C(C)(C)C)c1.Cc1ccc(C(C)(C)C)cc1.Cc1ccccc1C(C)(C)C
InChIInChI=1S/C12H18.C11H12F4.C11H13F3O.C11H14F2O.2C11H16.3C10H12ClF.C10H12F3N.2C10H12F2.C10H13F.C9H13NO/c1-9-6-10(2)8-11(7-9)12(3,4)5;1-10(2,3)8-5-4-7(12)6-9(8)11(13,14)15;1-10(2,3)8-6-4-5-7-9(8)15-11(12,13)14;1-11(2,3)8-6-4-5-7-9(8)14-10(12)13;1-9-5-7-10(8-6-9)11(2,3)4;1-9-7-5-6-8-10(9)11(2,3)4;1-10(2,3)8-6-7(11)4-5-9(8)12;1-10(2,3)9-7(11)5-4-6-8(9)12;1-10(2,3)7-5-4-6-8(11)9(7)12;1-9(2,3)7-4-5-14-6-8(7)10(11,12)13;1-10(2,3)8-6-7(11)4-5-9(8)12;1-10(2,3)9-7(11)5-4-6-8(9)12;1-10(2,3)8-6-4-5-7-9(8)11;1-9(2,3)8-4-6-10(11)7-5-8/h6-8H,1-5H3;4-6H,1-3H3;4-7H,1-3H3;4-7,10H,1-3H3;2*5-8H,1-4H3;3*4-6H,1-3H3;4-6H,1-3H3;2*4-6H,1-3H3;2*4-7H,1-3H3
InChIKeyKNQLYEHYTCPZTO-UHFFFAOYSA-N
MW2504.43 g/mol
LogP47.79
Rot. Bonds3

About 1-tert-butyl-3-chloro-2-fluorobenzene;2-tert-butyl-1-chloro-3-fluorobenzene;2-tert-butyl-4-chloro-1-fluorobenzene;2-tert-butyl-1,3-difluorobenzene;2-tert-butyl-1,4-difluorobenzene;1-tert-butyl-2-(difluoromethoxy)benzene;1-tert-butyl-3,5-dimethylbenzene;1-tert-butyl-2-fluorobenzene;1-tert-butyl-4-fluoro-2-(trifluoromethyl)benzene;1-tert-butyl-2-methylbenzene;1-tert-butyl-4-methylbenzene;4-tert-butyl-1-oxidopyridin-1-ium;1-tert-butyl-2-(trifluoromethoxy)benzene;4-tert-butyl-3-(trifluoromethyl)pyridine

1-tert-butyl-3-chloro-2-fluorobenzene;2-tert-butyl-1-chloro-3-fluorobenzene;2-tert-butyl-4-chloro-1-fluorobenzene;2-tert-butyl-1,3-difluorobenzene;2-tert-butyl-1,4-difluorobenzene;1-tert-butyl-2-(difluoromethoxy)benzene;1-tert-butyl-3,5-dimethylbenzene;1-tert-butyl-2-fluorobenzene;1-tert-butyl-4-fluoro-2-(trifluoromethyl)benzene;1-tert-butyl-2-methylbenzene;1-tert-butyl-4-methylbenzene;4-tert-butyl-1-oxidopyridin-1-ium;1-tert-butyl-2-(trifluoromethoxy)benzene;4-tert-butyl-3-(trifluoromethyl)pyridine (PubChem CID 159187304) has the molecular formula C146H187Cl3F20N2O3 and a molecular weight of 2504.43 g/mol. Its IUPAC name is 1-tert-butyl-3-chloro-2-fluorobenzene;2-tert-butyl-1-chloro-3-fluorobenzene;2-tert-butyl-4-chloro-1-fluorobenzene;2-tert-butyl-1,3-difluorobenzene;2-tert-butyl-1,4-difluorobenzene;1-tert-butyl-2-(difluoromethoxy)benzene;1-tert-butyl-3,5-dimethylbenzene;1-tert-butyl-2-fluorobenzene;1-tert-butyl-4-fluoro-2-(trifluoromethyl)benzene;1-tert-butyl-2-methylbenzene;1-tert-butyl-4-methylbenzene;4-tert-butyl-1-oxidopyridin-1-ium;1-tert-butyl-2-(trifluoromethoxy)benzene;4-tert-butyl-3-(trifluoromethyl)pyridine.

Molecular Properties

Compound Name1-tert-butyl-3-chloro-2-fluorobenzene;2-tert-butyl-1-chloro-3-fluorobenzene;2-tert-butyl-4-chloro-1-fluorobenzene;2-tert-butyl-1,3-difluorobenzene;2-tert-butyl-1,4-difluorobenzene;1-tert-butyl-2-(difluoromethoxy)benzene;1-tert-butyl-3,5-dimethylbenzene;1-tert-butyl-2-fluorobenzene;1-tert-butyl-4-fluoro-2-(trifluoromethyl)benzene;1-tert-butyl-2-methylbenzene;1-tert-butyl-4-methylbenzene;4-tert-butyl-1-oxidopyridin-1-ium;1-tert-butyl-2-(trifluoromethoxy)benzene;4-tert-butyl-3-(trifluoromethyl)pyridine
PubChem CID159187304
Molecular FormulaC146H187Cl3F20N2O3
Molecular Weight2504.43 g/mol
Exact Mass2501.33
IUPAC Name1-tert-butyl-3-chloro-2-fluorobenzene;2-tert-butyl-1-chloro-3-fluorobenzene;2-tert-butyl-4-chloro-1-fluorobenzene;2-tert-butyl-1,3-difluorobenzene;2-tert-butyl-1,4-difluorobenzene;1-tert-butyl-2-(difluoromethoxy)benzene;1-tert-butyl-3,5-dimethylbenzene;1-tert-butyl-2-fluorobenzene;1-tert-butyl-4-fluoro-2-(trifluoromethyl)benzene;1-tert-butyl-2-methylbenzene;1-tert-butyl-4-methylbenzene;4-tert-butyl-1-oxidopyridin-1-ium;1-tert-butyl-2-(trifluoromethoxy)benzene;4-tert-butyl-3-(trifluoromethyl)pyridine
SMILESCC(C)(C)c1c(F)cccc1Cl.CC(C)(C)c1c(F)cccc1F.CC(C)(C)c1cc(Cl)ccc1F.CC(C)(C)c1cc(F)ccc1F.CC(C)(C)c1cc[n+]([O-])cc1.CC(C)(C)c1ccc(F)cc1C(F)(F)F.CC(C)(C)c1cccc(Cl)c1F.CC(C)(C)c1ccccc1F.CC(C)(C)c1ccccc1OC(F)(F)F.CC(C)(C)c1ccccc1OC(F)F.CC(C)(C)c1ccncc1C(F)(F)F.Cc1cc(C)cc(C(C)(C)C)c1.Cc1ccc(C(C)(C)C)cc1.Cc1ccccc1C(C)(C)C
InChIInChI=1S/C12H18.C11H12F4.C11H13F3O.C11H14F2O.2C11H16.3C10H12ClF.C10H12F3N.2C10H12F2.C10H13F.C9H13NO/c1-9-6-10(2)8-11(7-9)12(3,4)5;1-10(2,3)8-5-4-7(12)6-9(8)11(13,14)15;1-10(2,3)8-6-4-5-7-9(8)15-11(12,13)14;1-11(2,3)8-6-4-5-7-9(8)14-10(12)13;1-9-5-7-10(8-6-9)11(2,3)4;1-9-7-5-6-8-10(9)11(2,3)4;1-10(2,3)8-6-7(11)4-5-9(8)12;1-10(2,3)9-7(11)5-4-6-8(9)12;1-10(2,3)7-5-4-6-8(11)9(7)12;1-9(2,3)7-4-5-14-6-8(7)10(11,12)13;1-10(2,3)8-6-7(11)4-5-9(8)12;1-10(2,3)9-7(11)5-4-6-8(9)12;1-10(2,3)8-6-4-5-7-9(8)11;1-9(2,3)8-4-6-10(11)7-5-8/h6-8H,1-5H3;4-6H,1-3H3;4-7H,1-3H3;4-7,10H,1-3H3;2*5-8H,1-4H3;3*4-6H,1-3H3;4-6H,1-3H3;2*4-6H,1-3H3;2*4-7H,1-3H3
InChIKeyKNQLYEHYTCPZTO-UHFFFAOYSA-N
XLogP47.79
TPSA58.29 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms174
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5002504.43
LogP ≤ 547.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 1-tert-butyl-3-chloro-2-fluorobenzene;2-tert-butyl-1-chloro-3-fluorobenzene;2-tert-butyl-4-chloro-1-fluorobenzene;2-tert-butyl-1,3-difluorobenzene;2-tert-butyl-1,4-difluorobenzene;1-tert-butyl-2-(difluoromethoxy)benzene;1-tert-butyl-3,5-dimethylbenzene;1-tert-butyl-2-fluorobenzene;1-tert-butyl-4-fluoro-2-(trifluoromethyl)benzene;1-tert-butyl-2-methylbenzene;1-tert-butyl-4-methylbenzene;4-tert-butyl-1-oxidopyridin-1-ium;1-tert-butyl-2-(trifluoromethoxy)benzene;4-tert-butyl-3-(trifluoromethyl)pyridine with MolForge

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Related Compounds

4-[[3-(3-Chloro-4-fluorophenyl)-4-(3,4-difluorophenyl)-2-(4-methoxyphenyl)phenoxy]methyl]pyridine
CID 141002662
3-chloro-2-fluoro-N-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl]-N-[(3-methyl-4-pyridinyl)methyl]aniline
CID 156762706
1-Chloro-4-fluoro-2-methyl-5-propan-2-ylbenzene;2-chloro-3-fluoro-1-methyl-4-propan-2-ylbenzene;2-chloro-1-methyl-4-propan-2-ylbenzene;3-chloro-2-methyl-5-propan-2-ylpyridine;1,2-dimethyl-4-propan-2-ylbenzene;2-fluoro-1-methyl-4-propan-2-ylbenzene;2-methoxy-1-methyl-4-propan-2-ylbenzene;1-methyl-4-propan-2-ylbenzene;bis(1-methyl-4-propan-2-yl-2-(trifluoromethyl)benzene);2-methyl-5-propan-2-yl-3-(trifluoromethyl)pyridine
CID 157098408
1-chloro-3-(3,3-dimethylbutan-2-yl)benzene;1-chloro-2-[(1S)-2-methyl-1-phenylpropyl]benzene;1-chloro-2-[(1R)-2-methyl-1-phenylpropyl]benzene;1,3-dichloro-5-(2,2-dimethylpentan-3-yl)benzene;1,2-dichloro-4-(2,2-dimethylpropyl)benzene;1,3-dichloro-5-[(1S)-1-phenylethyl]benzene;1,3-dichloro-5-[(1R)-1-phenylethyl]benzene;1-(3,3-dimethylbutan-2-yl)-4-(trifluoromethoxy)benzene;1-(2,2-dimethyl-1-phenylpropyl)-3-fluorobenzene;2-(2,2-dimethylpropyl)benzonitrile;1-fluoro-4-[(1R)-2-methyl-1-phenylpropyl]benzene;1-fluoro-4-[(1S)-1-phenylethyl]benzene;3-methylbutan-2-ylbenzene;4-[(1S)-2-methyl-1-phenylpropyl]pyridine;4-[(1R)-2-methyl-1-phenylpropyl]pyridine;propane
CID 157116956
1-chloro-2-methylbenzene;1-chloro-3-methylbenzene;1-chloro-4-methylbenzene;2,4-dichloro-1-methylbenzene;1-fluoro-3-methylbenzene;methane;1-methoxy-3-methylbenzene;1-methoxy-4-methylbenzene;3-methylphenol;4-methylphenol;3-methylpyridine;4-methylpyridine;1-methyl-3-(trifluoromethyl)benzene;toluene;N,N,4-trimethylaniline;1,2-xylene;1,3-xylene;1,4-xylene
CID 157218310
1-Chloro-2,4-dimethylbenzene;1-(1,1-difluoroethyl)-4-methylbenzene;1,2-difluoro-3-methylbenzene;1-fluoro-2,4-dimethylbenzene;1-fluoro-2-methyl-4-(trifluoromethoxy)benzene;2-methylpyridine;3-methylpyridine;1-methyl-3-(trifluoromethoxy)benzene;toluene;1,4-xylene
CID 157262153
1-tert-butyl-4-methylbenzene;1-chloro-2-methylbenzene;1-chloro-3-methylbenzene;1-(1,1-difluoroethyl)-4-methylbenzene;1,4-dimethylpyridin-1-ium;1-hydroxy-3-methylpyridin-1-ium;1-methoxy-4-methylbenzene;3-methylbenzonitrile;methylcyclohexane;2-methyl-2,3-dihydro-1H-indene;1-methylnaphthalene;2-methylnaphthalene;1-methyl-4-phenylbenzene;3-methylpyridine;1-methyl-4-(trifluoromethoxy)benzene;toluene;tris(1,4-xylene)
CID 157315613
2-Chloro-1-methyl-4-propan-2-ylbenzene;3-chloro-2-methyl-5-propan-2-ylpyridine;1,2-dimethyl-4-propan-2-ylbenzene;2-fluoro-1-methyl-4-propan-2-ylbenzene;2-methoxy-1-methyl-4-propan-2-ylbenzene;1-methyl-4-propan-2-ylbenzene;2-methyl-4-propan-2-ylbenzonitrile;2-methyl-5-propan-2-ylbenzonitrile;1-methyl-4-propan-2-yl-2-(trifluoromethyl)benzene;2-methyl-5-propan-2-yl-3-(trifluoromethyl)pyridine
CID 157428279
2-Chloro-3-fluoro-1-methyl-4-propan-2-ylbenzene;2-chloro-5-fluoro-4-propan-2-ylbenzonitrile;2-chloro-1-methyl-4-propan-2-ylbenzene;3-chloro-5-propan-2-ylpyridine-2-carbonitrile;1,2-dimethyl-4-propan-2-ylbenzene;2-fluoro-1-methyl-4-propan-2-ylbenzene;methane;2-methoxy-1-methyl-4-propan-2-ylbenzene;bis(1-methyl-4-propan-2-yl-2-(trifluoromethyl)benzene);2-methyl-5-propan-2-yl-3-(trifluoromethyl)pyridine;4-propan-2-ylbenzonitrile
CID 157515403
Bis(1-chloro-3-fluoro-2,5-dimethylbenzene);bis(1,3-dichloro-2,5-dimethylbenzene);bis(1,3-difluoro-2,5-dimethylbenzene);2,5-dimethylpyridine;bis(1,4-dimethyl-2-(trifluoromethoxy)benzene);bis(2-fluoro-1,4-dimethylbenzene);1,2,4,5-tetrafluoro-3,6-dimethylbenzene
CID 157520100
1-Tert-butyl-2-chlorobenzene;1-tert-butyl-2-cyclopropylbenzene;1-tert-butyl-2-(1,1-difluoroethyl)benzene;2-tert-butyl-3-(1,1-difluoroethyl)pyridine;2-tert-butyl-1,3-dimethoxybenzene;1-tert-butyl-2-ethylbenzene;2-tert-butyl-1-fluoro-3-methoxybenzene;bis(1-tert-butyl-2-methoxybenzene);1-tert-butyl-2-(trifluoromethyl)benzene;2-tert-butyl-3-(trifluoromethyl)pyridine;3-tert-butyl-4-(trifluoromethyl)pyridine
CID 157535473
tert-butylcyclohexane;2-tert-butyl-2,3-dihydro-1H-indene;2-tert-butyl-5-methylpyridine;1-chloro-2-(2,2-dimethylpropyl)benzene;1-(2,2-dimethylpropyl)adamantane;2,2-dimethylpropylbenzene;1-(2,2-dimethylpropyl)-3,5-bis(trifluoromethyl)benzene;1-(2,2-dimethylpropyl)-3-fluoro-5-(trifluoromethyl)benzene;1-(2,2-dimethylpropyl)-2-methoxybenzene;1-(2,2-dimethylpropyl)-4-methylbenzene;1-(2,2-dimethylpropyl)-2-(trifluoromethyl)benzene;2,2,3-trimethylbutane
CID 157579240

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-3-chloro-2-fluorobenzene;2-tert-butyl-1-chloro-3-fluorobenzene;2-tert-butyl-4-chloro-1-fluorobenzene;2-tert-butyl-1,3-difluorobenzene;2-tert-butyl-1,4-difluorobenzene;1-tert-butyl-2-(difluoromethoxy)benzene;1-tert-butyl-3,5-dimethylbenzene;1-tert-butyl-2-fluorobenzene;1-tert-butyl-4-fluoro-2-(trifluoromethyl)benzene;1-tert-butyl-2-methylbenzene;1-tert-butyl-4-methylbenzene;4-tert-butyl-1-oxidopyridin-1-ium;1-tert-butyl-2-(trifluoromethoxy)benzene;4-tert-butyl-3-(trifluoromethyl)pyridine?
The IUPAC name of 1-tert-butyl-3-chloro-2-fluorobenzene;2-tert-butyl-1-chloro-3-fluorobenzene;2-tert-butyl-4-chloro-1-fluorobenzene;2-tert-butyl-1,3-difluorobenzene;2-tert-butyl-1,4-difluorobenzene;1-tert-butyl-2-(difluoromethoxy)benzene;1-tert-butyl-3,5-dimethylbenzene;1-tert-butyl-2-fluorobenzene;1-tert-butyl-4-fluoro-2-(trifluoromethyl)benzene;1-tert-butyl-2-methylbenzene;1-tert-butyl-4-methylbenzene;4-tert-butyl-1-oxidopyridin-1-ium;1-tert-butyl-2-(trifluoromethoxy)benzene;4-tert-butyl-3-(trifluoromethyl)pyridine (CID 159187304) is 1-tert-butyl-3-chloro-2-fluorobenzene;2-tert-butyl-1-chloro-3-fluorobenzene;2-tert-butyl-4-chloro-1-fluorobenzene;2-tert-butyl-1,3-difluorobenzene;2-tert-butyl-1,4-difluorobenzene;1-tert-butyl-2-(difluoromethoxy)benzene;1-tert-butyl-3,5-dimethylbenzene;1-tert-butyl-2-fluorobenzene;1-tert-butyl-4-fluoro-2-(trifluoromethyl)benzene;1-tert-butyl-2-methylbenzene;1-tert-butyl-4-methylbenzene;4-tert-butyl-1-oxidopyridin-1-ium;1-tert-butyl-2-(trifluoromethoxy)benzene;4-tert-butyl-3-(trifluoromethyl)pyridine.
What is the SMILES notation for 1-tert-butyl-3-chloro-2-fluorobenzene;2-tert-butyl-1-chloro-3-fluorobenzene;2-tert-butyl-4-chloro-1-fluorobenzene;2-tert-butyl-1,3-difluorobenzene;2-tert-butyl-1,4-difluorobenzene;1-tert-butyl-2-(difluoromethoxy)benzene;1-tert-butyl-3,5-dimethylbenzene;1-tert-butyl-2-fluorobenzene;1-tert-butyl-4-fluoro-2-(trifluoromethyl)benzene;1-tert-butyl-2-methylbenzene;1-tert-butyl-4-methylbenzene;4-tert-butyl-1-oxidopyridin-1-ium;1-tert-butyl-2-(trifluoromethoxy)benzene;4-tert-butyl-3-(trifluoromethyl)pyridine?
The canonical SMILES for 1-tert-butyl-3-chloro-2-fluorobenzene;2-tert-butyl-1-chloro-3-fluorobenzene;2-tert-butyl-4-chloro-1-fluorobenzene;2-tert-butyl-1,3-difluorobenzene;2-tert-butyl-1,4-difluorobenzene;1-tert-butyl-2-(difluoromethoxy)benzene;1-tert-butyl-3,5-dimethylbenzene;1-tert-butyl-2-fluorobenzene;1-tert-butyl-4-fluoro-2-(trifluoromethyl)benzene;1-tert-butyl-2-methylbenzene;1-tert-butyl-4-methylbenzene;4-tert-butyl-1-oxidopyridin-1-ium;1-tert-butyl-2-(trifluoromethoxy)benzene;4-tert-butyl-3-(trifluoromethyl)pyridine is CC(C)(C)c1c(F)cccc1Cl.CC(C)(C)c1c(F)cccc1F.CC(C)(C)c1cc(Cl)ccc1F.CC(C)(C)c1cc(F)ccc1F.CC(C)(C)c1cc[n+]([O-])cc1.CC(C)(C)c1ccc(F)cc1C(F)(F)F.CC(C)(C)c1cccc(Cl)c1F.CC(C)(C)c1ccccc1F.CC(C)(C)c1ccccc1OC(F)(F)F.CC(C)(C)c1ccccc1OC(F)F.CC(C)(C)c1ccncc1C(F)(F)F.Cc1cc(C)cc(C(C)(C)C)c1.Cc1ccc(C(C)(C)C)cc1.Cc1ccccc1C(C)(C)C.
What is the InChIKey of 1-tert-butyl-3-chloro-2-fluorobenzene;2-tert-butyl-1-chloro-3-fluorobenzene;2-tert-butyl-4-chloro-1-fluorobenzene;2-tert-butyl-1,3-difluorobenzene;2-tert-butyl-1,4-difluorobenzene;1-tert-butyl-2-(difluoromethoxy)benzene;1-tert-butyl-3,5-dimethylbenzene;1-tert-butyl-2-fluorobenzene;1-tert-butyl-4-fluoro-2-(trifluoromethyl)benzene;1-tert-butyl-2-methylbenzene;1-tert-butyl-4-methylbenzene;4-tert-butyl-1-oxidopyridin-1-ium;1-tert-butyl-2-(trifluoromethoxy)benzene;4-tert-butyl-3-(trifluoromethyl)pyridine?
The InChIKey is KNQLYEHYTCPZTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18.C11H12F4.C11H13F3O.C11H14F2O.2C11H16.3C10H12ClF.C10H12F3N.2C10H12F2.C10H13F.C9H13NO/c1-9-6-10(2)8-11(7-9)12(3,4)5;1-10(2,3)8-5-4-7(12)6-9(8)11(13,14)15;1-10(2,3)8-6-4-5-7-9(8)15-11(12,13)14;1-11(2,3)8-6-4-5-7-9(8)14-10(12)13;1-9-5-7-10(8-6-9)11(2,3)4;1-9-7-5-6-8-10(9)11(2,3)4;1-10(2,3)8-6-7(11)4-5-9(8)12;1-10(2,3)9-7(11)5-4-6-8(9)12;1-10(2,3)7-5-4-6-8(11)9(7)12;1-9(2,3)7-4-5-14-6-8(7)10(11,12)13;1-10(2,3)8-6-7(11)4-5-9(8)12;1-10(2,3)9-7(11)5-4-6-8(9)12;1-10(2,3)8-6-4-5-7-9(8)11;1-9(2,3)8-4-6-10(11)7-5-8/h6-8H,1-5H3;4-6H,1-3H3;4-7H,1-3H3;4-7,10H,1-3H3;2*5-8H,1-4H3;3*4-6H,1-3H3;4-6H,1-3H3;2*4-6H,1-3H3;2*4-7H,1-3H3.
What are the key properties of 1-tert-butyl-3-chloro-2-fluorobenzene;2-tert-butyl-1-chloro-3-fluorobenzene;2-tert-butyl-4-chloro-1-fluorobenzene;2-tert-butyl-1,3-difluorobenzene;2-tert-butyl-1,4-difluorobenzene;1-tert-butyl-2-(difluoromethoxy)benzene;1-tert-butyl-3,5-dimethylbenzene;1-tert-butyl-2-fluorobenzene;1-tert-butyl-4-fluoro-2-(trifluoromethyl)benzene;1-tert-butyl-2-methylbenzene;1-tert-butyl-4-methylbenzene;4-tert-butyl-1-oxidopyridin-1-ium;1-tert-butyl-2-(trifluoromethoxy)benzene;4-tert-butyl-3-(trifluoromethyl)pyridine?
1-tert-butyl-3-chloro-2-fluorobenzene;2-tert-butyl-1-chloro-3-fluorobenzene;2-tert-butyl-4-chloro-1-fluorobenzene;2-tert-butyl-1,3-difluorobenzene;2-tert-butyl-1,4-difluorobenzene;1-tert-butyl-2-(difluoromethoxy)benzene;1-tert-butyl-3,5-dimethylbenzene;1-tert-butyl-2-fluorobenzene;1-tert-butyl-4-fluoro-2-(trifluoromethyl)benzene;1-tert-butyl-2-methylbenzene;1-tert-butyl-4-methylbenzene;4-tert-butyl-1-oxidopyridin-1-ium;1-tert-butyl-2-(trifluoromethoxy)benzene;4-tert-butyl-3-(trifluoromethyl)pyridine has a molecular weight of 2504.43 g/mol, XLogP of 47.79, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-3-chloro-2-fluorobenzene;2-tert-butyl-1-chloro-3-fluorobenzene;2-tert-butyl-4-chloro-1-fluorobenzene;2-tert-butyl-1,3-difluorobenzene;2-tert-butyl-1,4-difluorobenzene;1-tert-butyl-2-(difluoromethoxy)benzene;1-tert-butyl-3,5-dimethylbenzene;1-tert-butyl-2-fluorobenzene;1-tert-butyl-4-fluoro-2-(trifluoromethyl)benzene;1-tert-butyl-2-methylbenzene;1-tert-butyl-4-methylbenzene;4-tert-butyl-1-oxidopyridin-1-ium;1-tert-butyl-2-(trifluoromethoxy)benzene;4-tert-butyl-3-(trifluoromethyl)pyridine is sourced from PubChem (CID 159187304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).