2-chloro-3-fluoro-1-methyl-4-propan-2-ylbenzene;2-chloro-5-fluoro-4-propan-2-ylbenzonitrile;2-chloro-4-propan-2-ylbenzonitrile;3-chloro-5-propan-2-ylpyridine-2-carbonitrile;2-fluoro-4-propan-2-ylbenzonitrile;methane;2-methoxy-4-propan-2-ylbenzonitrile;2-methyl-4-propan-2-ylbenzonitrile;2-methyl-5-propan-2-yl-3-(trifluoromethyl)pyridine;1-nitro-4-propan-2-yl-2-(trifluoromethyl)benzene;4-propan-2-ylbenzonitrile;4-propan-2-yl-2-(trifluoromethyl)benzonitrile

C113H123Cl4F12N11O3 — CID 158142045

IUPAC2-chloro-3-fluoro-1-methyl-4-propan-2-ylbenzene;2-chloro-5-fluoro-4-propan-2-ylbenzonitrile;2-chloro-4-propan-2-ylbenzonitrile;3-chloro-5-propan-2-ylpyridine-2-carbonitrile;2-fluoro-4-propan-2-ylbenzonitrile;methane;2-methoxy-4-propan-2-ylbenzonitrile;2-methyl-4-propan-2-ylbenzonitrile;2-methyl-5-propan-2-yl-3-(trifluoromethyl)pyridine;1-nitro-4-propan-2-yl-2-(trifluoromethyl)benzene;4-propan-2-ylbenzonitrile;4-propan-2-yl-2-(trifluoromethyl)benzonitrile
SMILESC.CC(C)c1cc(Cl)c(C#N)cc1F.CC(C)c1ccc(C#N)c(C(F)(F)F)c1.CC(C)c1ccc(C#N)c(Cl)c1.CC(C)c1ccc(C#N)c(F)c1.CC(C)c1ccc(C#N)cc1.CC(C)c1ccc([N+](=O)[O-])c(C(F)(F)F)c1.CC(C)c1cnc(C#N)c(Cl)c1.COc1cc(C(C)C)ccc1C#N.Cc1cc(C(C)C)ccc1C#N.Cc1ccc(C(C)C)c(F)c1Cl.Cc1ncc(C(C)C)cc1C(F)(F)F
InChIInChI=1S/C11H10F3N.C11H13NO.C11H13N.C10H9ClFN.C10H12ClF.C10H10ClN.C10H10F3NO2.C10H12F3N.C10H10FN.C10H11N.C9H9ClN2.CH4/c1-7(2)8-3-4-9(6-15)10(5-8)11(12,13)14;1-8(2)9-4-5-10(7-12)11(6-9)13-3;1-8(2)10-4-5-11(7-12)9(3)6-10;1-6(2)8-4-9(11)7(5-13)3-10(8)12;1-6(2)8-5-4-7(3)9(11)10(8)12;1-7(2)8-3-4-9(6-12)10(11)5-8;1-6(2)7-3-4-9(14(15)16)8(5-7)10(11,12)13;1-6(2)8-4-9(10(11,12)13)7(3)14-5-8;1-7(2)8-3-4-9(6-12)10(11)5-8;1-8(2)10-5-3-9(7-11)4-6-10;1-6(2)7-3-8(10)9(4-11)12-5-7;/h3-5,7H,1-2H3;4-6,8H,1-3H3;4-6,8H,1-3H3;3-4,6H,1-2H3;4-6H,1-3H3;3-5,7H,1-2H3;3-6H,1-2H3;4-6H,1-3H3;3-5,7H,1-2H3;3-6,8H,1-2H3;3,5-6H,1-2H3;1H4
InChIKeyFUBFLWHKKPQYIF-UHFFFAOYSA-N
MW2053.09 g/mol
LogP36.24
Rot. Bonds13

About 2-chloro-3-fluoro-1-methyl-4-propan-2-ylbenzene;2-chloro-5-fluoro-4-propan-2-ylbenzonitrile;2-chloro-4-propan-2-ylbenzonitrile;3-chloro-5-propan-2-ylpyridine-2-carbonitrile;2-fluoro-4-propan-2-ylbenzonitrile;methane;2-methoxy-4-propan-2-ylbenzonitrile;2-methyl-4-propan-2-ylbenzonitrile;2-methyl-5-propan-2-yl-3-(trifluoromethyl)pyridine;1-nitro-4-propan-2-yl-2-(trifluoromethyl)benzene;4-propan-2-ylbenzonitrile;4-propan-2-yl-2-(trifluoromethyl)benzonitrile

2-chloro-3-fluoro-1-methyl-4-propan-2-ylbenzene;2-chloro-5-fluoro-4-propan-2-ylbenzonitrile;2-chloro-4-propan-2-ylbenzonitrile;3-chloro-5-propan-2-ylpyridine-2-carbonitrile;2-fluoro-4-propan-2-ylbenzonitrile;methane;2-methoxy-4-propan-2-ylbenzonitrile;2-methyl-4-propan-2-ylbenzonitrile;2-methyl-5-propan-2-yl-3-(trifluoromethyl)pyridine;1-nitro-4-propan-2-yl-2-(trifluoromethyl)benzene;4-propan-2-ylbenzonitrile;4-propan-2-yl-2-(trifluoromethyl)benzonitrile (PubChem CID 158142045) has the molecular formula C113H123Cl4F12N11O3 and a molecular weight of 2053.09 g/mol. Its IUPAC name is 2-chloro-3-fluoro-1-methyl-4-propan-2-ylbenzene;2-chloro-5-fluoro-4-propan-2-ylbenzonitrile;2-chloro-4-propan-2-ylbenzonitrile;3-chloro-5-propan-2-ylpyridine-2-carbonitrile;2-fluoro-4-propan-2-ylbenzonitrile;methane;2-methoxy-4-propan-2-ylbenzonitrile;2-methyl-4-propan-2-ylbenzonitrile;2-methyl-5-propan-2-yl-3-(trifluoromethyl)pyridine;1-nitro-4-propan-2-yl-2-(trifluoromethyl)benzene;4-propan-2-ylbenzonitrile;4-propan-2-yl-2-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name2-chloro-3-fluoro-1-methyl-4-propan-2-ylbenzene;2-chloro-5-fluoro-4-propan-2-ylbenzonitrile;2-chloro-4-propan-2-ylbenzonitrile;3-chloro-5-propan-2-ylpyridine-2-carbonitrile;2-fluoro-4-propan-2-ylbenzonitrile;methane;2-methoxy-4-propan-2-ylbenzonitrile;2-methyl-4-propan-2-ylbenzonitrile;2-methyl-5-propan-2-yl-3-(trifluoromethyl)pyridine;1-nitro-4-propan-2-yl-2-(trifluoromethyl)benzene;4-propan-2-ylbenzonitrile;4-propan-2-yl-2-(trifluoromethyl)benzonitrile
PubChem CID158142045
Molecular FormulaC113H123Cl4F12N11O3
Molecular Weight2053.09 g/mol
Exact Mass2049.84
IUPAC Name2-chloro-3-fluoro-1-methyl-4-propan-2-ylbenzene;2-chloro-5-fluoro-4-propan-2-ylbenzonitrile;2-chloro-4-propan-2-ylbenzonitrile;3-chloro-5-propan-2-ylpyridine-2-carbonitrile;2-fluoro-4-propan-2-ylbenzonitrile;methane;2-methoxy-4-propan-2-ylbenzonitrile;2-methyl-4-propan-2-ylbenzonitrile;2-methyl-5-propan-2-yl-3-(trifluoromethyl)pyridine;1-nitro-4-propan-2-yl-2-(trifluoromethyl)benzene;4-propan-2-ylbenzonitrile;4-propan-2-yl-2-(trifluoromethyl)benzonitrile
SMILESC.CC(C)c1cc(Cl)c(C#N)cc1F.CC(C)c1ccc(C#N)c(C(F)(F)F)c1.CC(C)c1ccc(C#N)c(Cl)c1.CC(C)c1ccc(C#N)c(F)c1.CC(C)c1ccc(C#N)cc1.CC(C)c1ccc([N+](=O)[O-])c(C(F)(F)F)c1.CC(C)c1cnc(C#N)c(Cl)c1.COc1cc(C(C)C)ccc1C#N.Cc1cc(C(C)C)ccc1C#N.Cc1ccc(C(C)C)c(F)c1Cl.Cc1ncc(C(C)C)cc1C(F)(F)F
InChIInChI=1S/C11H10F3N.C11H13NO.C11H13N.C10H9ClFN.C10H12ClF.C10H10ClN.C10H10F3NO2.C10H12F3N.C10H10FN.C10H11N.C9H9ClN2.CH4/c1-7(2)8-3-4-9(6-15)10(5-8)11(12,13)14;1-8(2)9-4-5-10(7-12)11(6-9)13-3;1-8(2)10-4-5-11(7-12)9(3)6-10;1-6(2)8-4-9(11)7(5-13)3-10(8)12;1-6(2)8-5-4-7(3)9(11)10(8)12;1-7(2)8-3-4-9(6-12)10(11)5-8;1-6(2)7-3-4-9(14(15)16)8(5-7)10(11,12)13;1-6(2)8-4-9(10(11,12)13)7(3)14-5-8;1-7(2)8-3-4-9(6-12)10(11)5-8;1-8(2)10-5-3-9(7-11)4-6-10;1-6(2)7-3-8(10)9(4-11)12-5-7;/h3-5,7H,1-2H3;4-6,8H,1-3H3;4-6,8H,1-3H3;3-4,6H,1-2H3;4-6H,1-3H3;3-5,7H,1-2H3;3-6H,1-2H3;4-6H,1-3H3;3-5,7H,1-2H3;3-6,8H,1-2H3;3,5-6H,1-2H3;1H4
InChIKeyFUBFLWHKKPQYIF-UHFFFAOYSA-N
XLogP36.24
TPSA268.47 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds13
Heavy Atoms143
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002053.09
LogP ≤ 536.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-chloro-3-fluoro-1-methyl-4-propan-2-ylbenzene;2-chloro-5-fluoro-4-propan-2-ylbenzonitrile;2-chloro-4-propan-2-ylbenzonitrile;3-chloro-5-propan-2-ylpyridine-2-carbonitrile;2-fluoro-4-propan-2-ylbenzonitrile;methane;2-methoxy-4-propan-2-ylbenzonitrile;2-methyl-4-propan-2-ylbenzonitrile;2-methyl-5-propan-2-yl-3-(trifluoromethyl)pyridine;1-nitro-4-propan-2-yl-2-(trifluoromethyl)benzene;4-propan-2-ylbenzonitrile;4-propan-2-yl-2-(trifluoromethyl)benzonitrile with MolForge

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Launch Full Analysis

Related Compounds

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
5-Tert-butyl-2-(trifluoromethyl)pyridine;2-chloro-1-fluoro-4-propan-2-ylbenzene;1-chloro-2-fluoro-3-propan-2-yl-5-(trifluoromethyl)benzene;1,2-dichloro-4-propan-2-ylbenzene;1,3-difluoro-4-methyl-2-propan-2-ylbenzene;1,2-difluoro-4-propan-2-ylbenzene;1,3-difluoro-5-propan-2-ylbenzene;1,2-dimethyl-4-propan-2-ylbenzene;2-fluoro-1-methoxy-4-propan-2-ylbenzene;1-fluoro-2-methyl-4-propan-2-ylbenzene;2-fluoro-1-methyl-4-propan-2-ylbenzene;2-fluoro-5-propan-2-ylbenzonitrile;1-fluoro-3-propan-2-yl-5-(trifluoromethyl)benzene;1-fluoro-4-propan-2-yl-2-(trifluoromethyl)benzene;2-methoxy-4-propan-2-yl-1-(trifluoromethyl)benzene;1-methyl-2-nitro-4-propan-2-ylbenzene;1-methyl-4-propan-2-yl-2-(trifluoromethyl)benzene;1,3,5-trifluoro-2-propan-2-ylbenzene
CID 157336322
5-Tert-butyl-2-(trifluoromethyl)pyridine;2-chloro-1-fluoro-4-propan-2-ylbenzene;1-chloro-2-fluoro-3-propan-2-yl-5-(trifluoromethyl)benzene;1,2-dichloro-4-propan-2-ylbenzene;1,3-difluoro-4-methyl-2-propan-2-ylbenzene;1,2-difluoro-4-propan-2-ylbenzene;1,3-difluoro-5-propan-2-ylbenzene;1,2-dimethyl-4-propan-2-ylbenzene;2-fluoro-1-methoxy-4-propan-2-ylbenzene;1-fluoro-2-methyl-4-propan-2-ylbenzene;2-fluoro-1-methyl-4-propan-2-ylbenzene;2-fluoro-5-propan-2-ylbenzonitrile;1-fluoro-4-propan-2-yl-2-(trifluoromethyl)benzene;2-fluoro-1-propan-2-yl-4-(trifluoromethyl)benzene;2-methoxy-4-propan-2-yl-1-(trifluoromethyl)benzene;1-methyl-2-nitro-4-propan-2-ylbenzene;1-methyl-4-propan-2-yl-2-(trifluoromethyl)benzene;1,3,5-trifluoro-2-propan-2-ylbenzene
CID 157401988
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
5-Chloro-2-methoxy-3-propan-2-ylpyridine;1-chloro-2-propan-2-ylbenzene;1-chloro-4-propan-2-ylbenzene;cumene;1,2-dichloro-3-propan-2-ylbenzene;2,4-difluoro-1-propan-2-ylbenzene;1,2-dimethyl-3-propan-2-ylbenzene;1,3-dimethyl-2-propan-2-ylbenzene;4-fluoro-1-methoxy-2-propan-2-ylbenzene;1-fluoro-3-propan-2-ylbenzene;1-fluoro-4-propan-2-ylbenzene;1-iodo-2-propan-2-ylbenzene;1-isocyano-2-propan-2-ylbenzene;4-methoxy-3-propan-2-ylbenzonitrile;1-methoxy-2-propan-2-yl-4-(trifluoromethyl)benzene;1-methyl-2-propan-2-ylbenzene;1-methyl-3-propan-2-ylbenzene;2-propan-2-ylpyridine;3-propan-2-ylpyridine;4-propan-2-ylpyridine;1-propan-2-yl-3-(trifluoromethyl)benzene
CID 157474227
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
1-Tert-butyl-4-(4-tert-butylphenyl)benzene;4-tert-butyl-1-(4-tert-butylphenyl)-2-chlorobenzene;1-tert-butyl-4-(4-tert-butylphenyl)-2-fluorobenzene;4-tert-butyl-1-(4-tert-butylphenyl)-2-fluorobenzene;1-tert-butyl-4-(4-tert-butylphenyl)-2-methoxybenzene;4-tert-butyl-1-(4-tert-butylphenyl)-2-methoxybenzene;bis(1-tert-butyl-4-(4-tert-butylphenyl)-2-methylbenzene);4-tert-butyl-1-(4-tert-butylphenyl)-2-methylbenzene;5-tert-butyl-2-(4-tert-butylphenyl)pyridine;4-tert-butyl-1-(4-tert-butylphenyl)-2-(trifluoromethyl)benzene
CID 157917572
1,3-Difluoro-2,5-dimethylbenzene;2,3-difluoro-1,4-dimethylbenzene;2,5-dimethylbenzonitrile;1,4-dimethyl-2-nitrobenzene;1,4-dimethyl-2-(trifluoromethyl)benzene;2-fluoro-1,4-dimethylbenzene;2-methoxy-1,4-dimethylbenzene;1,2,4-trimethylpyrrole
CID 158066744
1-Chloro-2-ethylbenzene;1-chloro-3-ethylbenzene;1-chloro-4-ethylbenzene;2-ethylaniline;3-ethylaniline;2-ethylbenzonitrile;ethyl 4-ethylbenzoate;1-ethyl-4-fluoro-2-(trifluoromethyl)benzene;1-ethyl-3-isocyanobenzene;1-ethyl-4-isocyanobenzene;bis(1-ethyl-3-methylbenzene);1-ethyl-4-methylbenzene;1-ethyl-2-nitrobenzene;1-ethyl-3-nitrobenzene;1-ethyl-4-nitrobenzene;2-ethylpyridine;3-ethylpyridine;1-ethyl-2-(trifluoromethoxy)benzene;methyl 3-ethylbenzoate;methyl 4-ethylbenzoate;bis(1,4-xylene)
CID 158292365
2-Chloro-4-fluoro-1-propan-2-ylbenzene;2-chloro-1-propan-2-yl-4-(trifluoromethyl)benzene;4-chloro-1-propan-2-yl-2-(trifluoromethyl)benzene;4-fluoro-1-propan-2-yl-2-(trifluoromethyl)benzene;1-hydroxy-3-propan-2-ylpyridin-1-ium;1-methoxy-4-propan-2-ylbenzene;2-methyl-5-propan-2-ylpyridine;1-propan-2-yl-2,4-bis(trifluoromethyl)benzene
CID 158447512
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;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 158634433
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-4-propan-2-ylbenzonitrile;1-methyl-4-propan-2-yl-2-(trifluoromethyl)benzene;2-methyl-5-propan-2-yl-3-(trifluoromethyl)pyridine
CID 158693386

Frequently Asked Questions

What is the IUPAC name of 2-chloro-3-fluoro-1-methyl-4-propan-2-ylbenzene;2-chloro-5-fluoro-4-propan-2-ylbenzonitrile;2-chloro-4-propan-2-ylbenzonitrile;3-chloro-5-propan-2-ylpyridine-2-carbonitrile;2-fluoro-4-propan-2-ylbenzonitrile;methane;2-methoxy-4-propan-2-ylbenzonitrile;2-methyl-4-propan-2-ylbenzonitrile;2-methyl-5-propan-2-yl-3-(trifluoromethyl)pyridine;1-nitro-4-propan-2-yl-2-(trifluoromethyl)benzene;4-propan-2-ylbenzonitrile;4-propan-2-yl-2-(trifluoromethyl)benzonitrile?
The IUPAC name of 2-chloro-3-fluoro-1-methyl-4-propan-2-ylbenzene;2-chloro-5-fluoro-4-propan-2-ylbenzonitrile;2-chloro-4-propan-2-ylbenzonitrile;3-chloro-5-propan-2-ylpyridine-2-carbonitrile;2-fluoro-4-propan-2-ylbenzonitrile;methane;2-methoxy-4-propan-2-ylbenzonitrile;2-methyl-4-propan-2-ylbenzonitrile;2-methyl-5-propan-2-yl-3-(trifluoromethyl)pyridine;1-nitro-4-propan-2-yl-2-(trifluoromethyl)benzene;4-propan-2-ylbenzonitrile;4-propan-2-yl-2-(trifluoromethyl)benzonitrile (CID 158142045) is 2-chloro-3-fluoro-1-methyl-4-propan-2-ylbenzene;2-chloro-5-fluoro-4-propan-2-ylbenzonitrile;2-chloro-4-propan-2-ylbenzonitrile;3-chloro-5-propan-2-ylpyridine-2-carbonitrile;2-fluoro-4-propan-2-ylbenzonitrile;methane;2-methoxy-4-propan-2-ylbenzonitrile;2-methyl-4-propan-2-ylbenzonitrile;2-methyl-5-propan-2-yl-3-(trifluoromethyl)pyridine;1-nitro-4-propan-2-yl-2-(trifluoromethyl)benzene;4-propan-2-ylbenzonitrile;4-propan-2-yl-2-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 2-chloro-3-fluoro-1-methyl-4-propan-2-ylbenzene;2-chloro-5-fluoro-4-propan-2-ylbenzonitrile;2-chloro-4-propan-2-ylbenzonitrile;3-chloro-5-propan-2-ylpyridine-2-carbonitrile;2-fluoro-4-propan-2-ylbenzonitrile;methane;2-methoxy-4-propan-2-ylbenzonitrile;2-methyl-4-propan-2-ylbenzonitrile;2-methyl-5-propan-2-yl-3-(trifluoromethyl)pyridine;1-nitro-4-propan-2-yl-2-(trifluoromethyl)benzene;4-propan-2-ylbenzonitrile;4-propan-2-yl-2-(trifluoromethyl)benzonitrile?
The canonical SMILES for 2-chloro-3-fluoro-1-methyl-4-propan-2-ylbenzene;2-chloro-5-fluoro-4-propan-2-ylbenzonitrile;2-chloro-4-propan-2-ylbenzonitrile;3-chloro-5-propan-2-ylpyridine-2-carbonitrile;2-fluoro-4-propan-2-ylbenzonitrile;methane;2-methoxy-4-propan-2-ylbenzonitrile;2-methyl-4-propan-2-ylbenzonitrile;2-methyl-5-propan-2-yl-3-(trifluoromethyl)pyridine;1-nitro-4-propan-2-yl-2-(trifluoromethyl)benzene;4-propan-2-ylbenzonitrile;4-propan-2-yl-2-(trifluoromethyl)benzonitrile is C.CC(C)c1cc(Cl)c(C#N)cc1F.CC(C)c1ccc(C#N)c(C(F)(F)F)c1.CC(C)c1ccc(C#N)c(Cl)c1.CC(C)c1ccc(C#N)c(F)c1.CC(C)c1ccc(C#N)cc1.CC(C)c1ccc([N+](=O)[O-])c(C(F)(F)F)c1.CC(C)c1cnc(C#N)c(Cl)c1.COc1cc(C(C)C)ccc1C#N.Cc1cc(C(C)C)ccc1C#N.Cc1ccc(C(C)C)c(F)c1Cl.Cc1ncc(C(C)C)cc1C(F)(F)F.
What is the InChIKey of 2-chloro-3-fluoro-1-methyl-4-propan-2-ylbenzene;2-chloro-5-fluoro-4-propan-2-ylbenzonitrile;2-chloro-4-propan-2-ylbenzonitrile;3-chloro-5-propan-2-ylpyridine-2-carbonitrile;2-fluoro-4-propan-2-ylbenzonitrile;methane;2-methoxy-4-propan-2-ylbenzonitrile;2-methyl-4-propan-2-ylbenzonitrile;2-methyl-5-propan-2-yl-3-(trifluoromethyl)pyridine;1-nitro-4-propan-2-yl-2-(trifluoromethyl)benzene;4-propan-2-ylbenzonitrile;4-propan-2-yl-2-(trifluoromethyl)benzonitrile?
The InChIKey is FUBFLWHKKPQYIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10F3N.C11H13NO.C11H13N.C10H9ClFN.C10H12ClF.C10H10ClN.C10H10F3NO2.C10H12F3N.C10H10FN.C10H11N.C9H9ClN2.CH4/c1-7(2)8-3-4-9(6-15)10(5-8)11(12,13)14;1-8(2)9-4-5-10(7-12)11(6-9)13-3;1-8(2)10-4-5-11(7-12)9(3)6-10;1-6(2)8-4-9(11)7(5-13)3-10(8)12;1-6(2)8-5-4-7(3)9(11)10(8)12;1-7(2)8-3-4-9(6-12)10(11)5-8;1-6(2)7-3-4-9(14(15)16)8(5-7)10(11,12)13;1-6(2)8-4-9(10(11,12)13)7(3)14-5-8;1-7(2)8-3-4-9(6-12)10(11)5-8;1-8(2)10-5-3-9(7-11)4-6-10;1-6(2)7-3-8(10)9(4-11)12-5-7;/h3-5,7H,1-2H3;4-6,8H,1-3H3;4-6,8H,1-3H3;3-4,6H,1-2H3;4-6H,1-3H3;3-5,7H,1-2H3;3-6H,1-2H3;4-6H,1-3H3;3-5,7H,1-2H3;3-6,8H,1-2H3;3,5-6H,1-2H3;1H4.
What are the key properties of 2-chloro-3-fluoro-1-methyl-4-propan-2-ylbenzene;2-chloro-5-fluoro-4-propan-2-ylbenzonitrile;2-chloro-4-propan-2-ylbenzonitrile;3-chloro-5-propan-2-ylpyridine-2-carbonitrile;2-fluoro-4-propan-2-ylbenzonitrile;methane;2-methoxy-4-propan-2-ylbenzonitrile;2-methyl-4-propan-2-ylbenzonitrile;2-methyl-5-propan-2-yl-3-(trifluoromethyl)pyridine;1-nitro-4-propan-2-yl-2-(trifluoromethyl)benzene;4-propan-2-ylbenzonitrile;4-propan-2-yl-2-(trifluoromethyl)benzonitrile?
2-chloro-3-fluoro-1-methyl-4-propan-2-ylbenzene;2-chloro-5-fluoro-4-propan-2-ylbenzonitrile;2-chloro-4-propan-2-ylbenzonitrile;3-chloro-5-propan-2-ylpyridine-2-carbonitrile;2-fluoro-4-propan-2-ylbenzonitrile;methane;2-methoxy-4-propan-2-ylbenzonitrile;2-methyl-4-propan-2-ylbenzonitrile;2-methyl-5-propan-2-yl-3-(trifluoromethyl)pyridine;1-nitro-4-propan-2-yl-2-(trifluoromethyl)benzene;4-propan-2-ylbenzonitrile;4-propan-2-yl-2-(trifluoromethyl)benzonitrile has a molecular weight of 2053.09 g/mol, XLogP of 36.24, 13 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-3-fluoro-1-methyl-4-propan-2-ylbenzene;2-chloro-5-fluoro-4-propan-2-ylbenzonitrile;2-chloro-4-propan-2-ylbenzonitrile;3-chloro-5-propan-2-ylpyridine-2-carbonitrile;2-fluoro-4-propan-2-ylbenzonitrile;methane;2-methoxy-4-propan-2-ylbenzonitrile;2-methyl-4-propan-2-ylbenzonitrile;2-methyl-5-propan-2-yl-3-(trifluoromethyl)pyridine;1-nitro-4-propan-2-yl-2-(trifluoromethyl)benzene;4-propan-2-ylbenzonitrile;4-propan-2-yl-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 158142045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).