5-tert-butyl-2-(trifluoromethyl)benzonitrile;N-(4-chlorophenyl)-3-methylbutanamide;N-(5-chloro-2-pyridinyl)-3-methylbutanamide;N-ethyl-N-(4-fluorophenyl)-3-methylbutanamide;N-(2-fluorophenyl)-3-methylbutanamide;N-(4-fluorophenyl)-3-methylbutanamide;5-fluoro-2-propan-2-ylbenzonitrile;2-nitro-1-propan-2-yl-4-(trifluoromethyl)benzene;4-propan-2-ylbenzonitrile;2-propan-2-yl-1,3-benzothiazole;2-propan-2-yl-1,3-benzoxazole;2-propan-2-yl-5-(trifluoromethyl)benzonitrile;5-propan-2-yl-2-(trifluoromethyl)benzonitrile;2-propan-2-yl-5-(trifluoromethyl)-1,3-benzothiazole;2-propan-2-yl-5-(trifluoromethyl)pyridine;2-propan-2-yl-4-(trifluoromethyl)-1,3-thiazole

C167H186Cl2F25N17O8S3 — CID 159820718

IUPAC5-tert-butyl-2-(trifluoromethyl)benzonitrile;N-(4-chlorophenyl)-3-methylbutanamide;N-(5-chloro-2-pyridinyl)-3-methylbutanamide;N-ethyl-N-(4-fluorophenyl)-3-methylbutanamide;N-(2-fluorophenyl)-3-methylbutanamide;N-(4-fluorophenyl)-3-methylbutanamide;5-fluoro-2-propan-2-ylbenzonitrile;2-nitro-1-propan-2-yl-4-(trifluoromethyl)benzene;4-propan-2-ylbenzonitrile;2-propan-2-yl-1,3-benzothiazole;2-propan-2-yl-1,3-benzoxazole;2-propan-2-yl-5-(trifluoromethyl)benzonitrile;5-propan-2-yl-2-(trifluoromethyl)benzonitrile;2-propan-2-yl-5-(trifluoromethyl)-1,3-benzothiazole;2-propan-2-yl-5-(trifluoromethyl)pyridine;2-propan-2-yl-4-(trifluoromethyl)-1,3-thiazole
SMILESCC(C)(C)c1ccc(C(F)(F)F)c(C#N)c1.CC(C)CC(=O)Nc1ccc(Cl)cc1.CC(C)CC(=O)Nc1ccc(Cl)cn1.CC(C)CC(=O)Nc1ccc(F)cc1.CC(C)CC(=O)Nc1ccccc1F.CC(C)c1ccc(C#N)cc1.CC(C)c1ccc(C(F)(F)F)c(C#N)c1.CC(C)c1ccc(C(F)(F)F)cc1C#N.CC(C)c1ccc(C(F)(F)F)cc1[N+](=O)[O-].CC(C)c1ccc(C(F)(F)F)cn1.CC(C)c1ccc(F)cc1C#N.CC(C)c1nc(C(F)(F)F)cs1.CC(C)c1nc2cc(C(F)(F)F)ccc2s1.CC(C)c1nc2ccccc2o1.CC(C)c1nc2ccccc2s1.CCN(C(=O)CC(C)C)c1ccc(F)cc1
InChIInChI=1S/C13H18FNO.C12H12F3N.C11H14ClNO.C11H10F3NS.2C11H10F3N.2C11H14FNO.C10H13ClN2O.C10H10F3NO2.C10H10FN.C10H11NO.C10H11NS.C10H11N.C9H10F3N.C7H8F3NS/c1-4-15(13(16)9-10(2)3)12-7-5-11(14)6-8-12;1-11(2,3)9-4-5-10(12(13,14)15)8(6-9)7-16;1-8(2)7-11(14)13-10-5-3-9(12)4-6-10;1-6(2)10-15-8-5-7(11(12,13)14)3-4-9(8)16-10;1-7(2)10-4-3-9(11(12,13)14)5-8(10)6-15;1-7(2)8-3-4-10(11(12,13)14)9(5-8)6-15;1-8(2)7-11(14)13-10-5-3-9(12)4-6-10;1-8(2)7-11(14)13-10-6-4-3-5-9(10)12;1-7(2)5-10(14)13-9-4-3-8(11)6-12-9;1-6(2)8-4-3-7(10(11,12)13)5-9(8)14(15)16;1-7(2)10-4-3-9(11)5-8(10)6-12;2*1-7(2)10-11-8-5-3-4-6-9(8)12-10;1-8(2)10-5-3-9(7-11)4-6-10;1-6(2)8-4-3-7(5-13-8)9(10,11)12;1-4(2)6-11-5(3-12-6)7(8,9)10/h5-8,10H,4,9H2,1-3H3;4-6H,1-3H3;3-6,8H,7H2,1-2H3,(H,13,14);3-6H,1-2H3;2*3-5,7H,1-2H3;2*3-6,8H,7H2,1-2H3,(H,13,14);3-4,6-7H,5H2,1-2H3,(H,12,13,14);3-6H,1-2H3;3-5,7H,1-2H3;2*3-7H,1-2H3;3-6,8H,1-2H3;3-6H,1-2H3;3-4H,1-2H3
InChIKeyNMESIJBHJQDSFU-UHFFFAOYSA-N
MW3201.49 g/mol
LogP52.72
Rot. Bonds27

About 5-tert-butyl-2-(trifluoromethyl)benzonitrile;N-(4-chlorophenyl)-3-methylbutanamide;N-(5-chloro-2-pyridinyl)-3-methylbutanamide;N-ethyl-N-(4-fluorophenyl)-3-methylbutanamide;N-(2-fluorophenyl)-3-methylbutanamide;N-(4-fluorophenyl)-3-methylbutanamide;5-fluoro-2-propan-2-ylbenzonitrile;2-nitro-1-propan-2-yl-4-(trifluoromethyl)benzene;4-propan-2-ylbenzonitrile;2-propan-2-yl-1,3-benzothiazole;2-propan-2-yl-1,3-benzoxazole;2-propan-2-yl-5-(trifluoromethyl)benzonitrile;5-propan-2-yl-2-(trifluoromethyl)benzonitrile;2-propan-2-yl-5-(trifluoromethyl)-1,3-benzothiazole;2-propan-2-yl-5-(trifluoromethyl)pyridine;2-propan-2-yl-4-(trifluoromethyl)-1,3-thiazole

5-tert-butyl-2-(trifluoromethyl)benzonitrile;N-(4-chlorophenyl)-3-methylbutanamide;N-(5-chloro-2-pyridinyl)-3-methylbutanamide;N-ethyl-N-(4-fluorophenyl)-3-methylbutanamide;N-(2-fluorophenyl)-3-methylbutanamide;N-(4-fluorophenyl)-3-methylbutanamide;5-fluoro-2-propan-2-ylbenzonitrile;2-nitro-1-propan-2-yl-4-(trifluoromethyl)benzene;4-propan-2-ylbenzonitrile;2-propan-2-yl-1,3-benzothiazole;2-propan-2-yl-1,3-benzoxazole;2-propan-2-yl-5-(trifluoromethyl)benzonitrile;5-propan-2-yl-2-(trifluoromethyl)benzonitrile;2-propan-2-yl-5-(trifluoromethyl)-1,3-benzothiazole;2-propan-2-yl-5-(trifluoromethyl)pyridine;2-propan-2-yl-4-(trifluoromethyl)-1,3-thiazole (PubChem CID 159820718) has the molecular formula C167H186Cl2F25N17O8S3 and a molecular weight of 3201.49 g/mol. Its IUPAC name is 5-tert-butyl-2-(trifluoromethyl)benzonitrile;N-(4-chlorophenyl)-3-methylbutanamide;N-(5-chloro-2-pyridinyl)-3-methylbutanamide;N-ethyl-N-(4-fluorophenyl)-3-methylbutanamide;N-(2-fluorophenyl)-3-methylbutanamide;N-(4-fluorophenyl)-3-methylbutanamide;5-fluoro-2-propan-2-ylbenzonitrile;2-nitro-1-propan-2-yl-4-(trifluoromethyl)benzene;4-propan-2-ylbenzonitrile;2-propan-2-yl-1,3-benzothiazole;2-propan-2-yl-1,3-benzoxazole;2-propan-2-yl-5-(trifluoromethyl)benzonitrile;5-propan-2-yl-2-(trifluoromethyl)benzonitrile;2-propan-2-yl-5-(trifluoromethyl)-1,3-benzothiazole;2-propan-2-yl-5-(trifluoromethyl)pyridine;2-propan-2-yl-4-(trifluoromethyl)-1,3-thiazole.

Molecular Properties

Compound Name5-tert-butyl-2-(trifluoromethyl)benzonitrile;N-(4-chlorophenyl)-3-methylbutanamide;N-(5-chloro-2-pyridinyl)-3-methylbutanamide;N-ethyl-N-(4-fluorophenyl)-3-methylbutanamide;N-(2-fluorophenyl)-3-methylbutanamide;N-(4-fluorophenyl)-3-methylbutanamide;5-fluoro-2-propan-2-ylbenzonitrile;2-nitro-1-propan-2-yl-4-(trifluoromethyl)benzene;4-propan-2-ylbenzonitrile;2-propan-2-yl-1,3-benzothiazole;2-propan-2-yl-1,3-benzoxazole;2-propan-2-yl-5-(trifluoromethyl)benzonitrile;5-propan-2-yl-2-(trifluoromethyl)benzonitrile;2-propan-2-yl-5-(trifluoromethyl)-1,3-benzothiazole;2-propan-2-yl-5-(trifluoromethyl)pyridine;2-propan-2-yl-4-(trifluoromethyl)-1,3-thiazole
PubChem CID159820718
Molecular FormulaC167H186Cl2F25N17O8S3
Molecular Weight3201.49 g/mol
Exact Mass3198.28
IUPAC Name5-tert-butyl-2-(trifluoromethyl)benzonitrile;N-(4-chlorophenyl)-3-methylbutanamide;N-(5-chloro-2-pyridinyl)-3-methylbutanamide;N-ethyl-N-(4-fluorophenyl)-3-methylbutanamide;N-(2-fluorophenyl)-3-methylbutanamide;N-(4-fluorophenyl)-3-methylbutanamide;5-fluoro-2-propan-2-ylbenzonitrile;2-nitro-1-propan-2-yl-4-(trifluoromethyl)benzene;4-propan-2-ylbenzonitrile;2-propan-2-yl-1,3-benzothiazole;2-propan-2-yl-1,3-benzoxazole;2-propan-2-yl-5-(trifluoromethyl)benzonitrile;5-propan-2-yl-2-(trifluoromethyl)benzonitrile;2-propan-2-yl-5-(trifluoromethyl)-1,3-benzothiazole;2-propan-2-yl-5-(trifluoromethyl)pyridine;2-propan-2-yl-4-(trifluoromethyl)-1,3-thiazole
SMILESCC(C)(C)c1ccc(C(F)(F)F)c(C#N)c1.CC(C)CC(=O)Nc1ccc(Cl)cc1.CC(C)CC(=O)Nc1ccc(Cl)cn1.CC(C)CC(=O)Nc1ccc(F)cc1.CC(C)CC(=O)Nc1ccccc1F.CC(C)c1ccc(C#N)cc1.CC(C)c1ccc(C(F)(F)F)c(C#N)c1.CC(C)c1ccc(C(F)(F)F)cc1C#N.CC(C)c1ccc(C(F)(F)F)cc1[N+](=O)[O-].CC(C)c1ccc(C(F)(F)F)cn1.CC(C)c1ccc(F)cc1C#N.CC(C)c1nc(C(F)(F)F)cs1.CC(C)c1nc2cc(C(F)(F)F)ccc2s1.CC(C)c1nc2ccccc2o1.CC(C)c1nc2ccccc2s1.CCN(C(=O)CC(C)C)c1ccc(F)cc1
InChIInChI=1S/C13H18FNO.C12H12F3N.C11H14ClNO.C11H10F3NS.2C11H10F3N.2C11H14FNO.C10H13ClN2O.C10H10F3NO2.C10H10FN.C10H11NO.C10H11NS.C10H11N.C9H10F3N.C7H8F3NS/c1-4-15(13(16)9-10(2)3)12-7-5-11(14)6-8-12;1-11(2,3)9-4-5-10(12(13,14)15)8(6-9)7-16;1-8(2)7-11(14)13-10-5-3-9(12)4-6-10;1-6(2)10-15-8-5-7(11(12,13)14)3-4-9(8)16-10;1-7(2)10-4-3-9(11(12,13)14)5-8(10)6-15;1-7(2)8-3-4-10(11(12,13)14)9(5-8)6-15;1-8(2)7-11(14)13-10-5-3-9(12)4-6-10;1-8(2)7-11(14)13-10-6-4-3-5-9(10)12;1-7(2)5-10(14)13-9-4-3-8(11)6-12-9;1-6(2)8-4-3-7(10(11,12)13)5-9(8)14(15)16;1-7(2)10-4-3-9(11)5-8(10)6-12;2*1-7(2)10-11-8-5-3-4-6-9(8)12-10;1-8(2)10-5-3-9(7-11)4-6-10;1-6(2)8-4-3-7(5-13-8)9(10,11)12;1-4(2)6-11-5(3-12-6)7(8,9)10/h5-8,10H,4,9H2,1-3H3;4-6H,1-3H3;3-6,8H,7H2,1-2H3,(H,13,14);3-6H,1-2H3;2*3-5,7H,1-2H3;2*3-6,8H,7H2,1-2H3,(H,13,14);3-4,6-7H,5H2,1-2H3,(H,12,13,14);3-6H,1-2H3;3-5,7H,1-2H3;2*3-7H,1-2H3;3-6,8H,1-2H3;3-6H,1-2H3;3-4H,1-2H3
InChIKeyNMESIJBHJQDSFU-UHFFFAOYSA-N
XLogP52.72
TPSA389.28 Ų
H-Bond Donors4
H-Bond Acceptors22
Rotatable Bonds27
Heavy Atoms222
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003201.49
LogP ≤ 552.72
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

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

Analyze 5-tert-butyl-2-(trifluoromethyl)benzonitrile;N-(4-chlorophenyl)-3-methylbutanamide;N-(5-chloro-2-pyridinyl)-3-methylbutanamide;N-ethyl-N-(4-fluorophenyl)-3-methylbutanamide;N-(2-fluorophenyl)-3-methylbutanamide;N-(4-fluorophenyl)-3-methylbutanamide;5-fluoro-2-propan-2-ylbenzonitrile;2-nitro-1-propan-2-yl-4-(trifluoromethyl)benzene;4-propan-2-ylbenzonitrile;2-propan-2-yl-1,3-benzothiazole;2-propan-2-yl-1,3-benzoxazole;2-propan-2-yl-5-(trifluoromethyl)benzonitrile;5-propan-2-yl-2-(trifluoromethyl)benzonitrile;2-propan-2-yl-5-(trifluoromethyl)-1,3-benzothiazole;2-propan-2-yl-5-(trifluoromethyl)pyridine;2-propan-2-yl-4-(trifluoromethyl)-1,3-thiazole with MolForge

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Related Compounds

5-chloro-2-propan-2-yl-1,3-benzothiazole;4-(1,1-difluoroethyl)-2-nitro-1-propan-2-ylbenzene;2-(1,1-difluoroethyl)-5-propan-2-ylbenzonitrile;5-(1,1-difluoroethyl)-2-propan-2-ylbenzonitrile;5-(1,1-difluoroethyl)-2-propan-2-ylpyridine;1-ethynyl-4-propan-2-ylbenzene;1-fluoro-2-propan-2-ylbenzene;1-fluoro-4-propan-2-ylbenzene;1-methyl-4-propan-2-ylbenzene;5-methyl-2-propan-2-ylbenzonitrile;7-methyl-2-propan-2-yl-1,3-benzoxazole;5-methyl-2-propan-2-ylpyridine;2-propan-2-yl-1H-benzimidazole;2-propan-2-yl-1,3-benzothiazole;2-propan-2-yl-1,3-benzoxazole;2-propan-2-yl-5-(trifluoromethyl)-1,3-benzothiazole;2-propan-2-yl-4-(trifluoromethyl)-1,3-thiazole
CID 158650355
N-(2-chloro-4-methylphenyl)-3-methylbutanamide;5-chloro-2-(2-methylpropyl)-1,3-benzothiazole;N-[(4-chlorophenyl)methyl]-3-methylbutanamide;3-chloro-2-propan-2-yl-5-(trifluoromethyl)pyridine;N-ethyl-N-(4-fluorophenyl)-3-methylbutanamide;6-methoxy-2-(2-methylpropyl)-1,3-benzothiazole;2-(2-methylpropyl)-5-(trifluoromethyl)-1,3-benzothiazole;2-propan-2-ylpyrimidine
CID 158964967
1-bromo-4-methyl-2-propan-2-ylbenzene;1-bromo-4-propan-2-ylbenzene;3-tert-butyl-1-methyl-5-propan-2-ylpyrazole;1-(chloromethyl)-4-propan-2-ylbenzene;2-chloro-4-nitro-1-propan-2-ylbenzene;3-chloro-4-propan-2-ylaniline;1,3-dimethyl-5-propan-2-ylpyrazole;1-fluoro-4-methyl-2-propan-2-ylbenzene;1-fluoro-4-propan-2-ylbenzene;5-methyl-1,2-oxazole;methyl 2-[5-propan-2-yl-3-(trifluoromethyl)pyrazol-1-yl]benzoate;2-methyl-3-propan-2-yl-6-(trifluoromethyl)pyridine;2-nitro-1-propan-2-yl-4-(trifluoromethyl)benzene;2-propan-2-yl-1,3-benzothiazole;2-propan-2-ylfuran;5-propan-2-yl-1,3-oxazole;5-propan-2-yl-1H-pyrazole;2-propan-2-ylthiophene;1-propan-2-yl-2-(trifluoromethyl)benzene;1-propan-2-yl-3-(trifluoromethyl)benzene;1-propan-2-yl-4-(trifluoromethyl)benzene
CID 157310132
N-(5-cyano-2-pyridinyl)-3-(2,4-difluorophenyl)butanamide
CID 122159677
1-[1-(5-chloro-2-pyridinyl)-2-phenyl-1-[3-(trifluoromethyl)phenyl]ethyl]-3-(4-cyanophenyl)urea
CID 58920642
2-[N-acetyl-4-(trifluoromethyl)anilino]-N-(4-cyanophenyl)acetamide
CID 113175364
(2R)-2-(5-chloro-1-ethyl-3-nitro-6-oxopyridazin-4-yl)-2-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]acetonitrile
CID 2368748
1-(4-cyanophenyl)-3-[(1R)-1-(6-fluoro-1,3-benzothiazol-2-yl)ethyl]urea
CID 51039137
3-[3-(1,3-benzothiazol-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-N-[4-(trifluoromethyl)phenyl]propanamide
CID 46366786
2-[[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]-N-(4-propan-2-ylphenyl)acetamide
CID 9047383
N-(2-propan-2-yl-1,3-benzoxazol-5-yl)-2-[4-(trifluoromethyl)phenyl]acetamide
CID 46416382
N-[4-(3-chloro-4-fluoroanilino)-3-cyano-7-ethoxyquinolin-6-yl]-2-cyano-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
CID 141402058

Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-2-(trifluoromethyl)benzonitrile;N-(4-chlorophenyl)-3-methylbutanamide;N-(5-chloro-2-pyridinyl)-3-methylbutanamide;N-ethyl-N-(4-fluorophenyl)-3-methylbutanamide;N-(2-fluorophenyl)-3-methylbutanamide;N-(4-fluorophenyl)-3-methylbutanamide;5-fluoro-2-propan-2-ylbenzonitrile;2-nitro-1-propan-2-yl-4-(trifluoromethyl)benzene;4-propan-2-ylbenzonitrile;2-propan-2-yl-1,3-benzothiazole;2-propan-2-yl-1,3-benzoxazole;2-propan-2-yl-5-(trifluoromethyl)benzonitrile;5-propan-2-yl-2-(trifluoromethyl)benzonitrile;2-propan-2-yl-5-(trifluoromethyl)-1,3-benzothiazole;2-propan-2-yl-5-(trifluoromethyl)pyridine;2-propan-2-yl-4-(trifluoromethyl)-1,3-thiazole?
The IUPAC name of 5-tert-butyl-2-(trifluoromethyl)benzonitrile;N-(4-chlorophenyl)-3-methylbutanamide;N-(5-chloro-2-pyridinyl)-3-methylbutanamide;N-ethyl-N-(4-fluorophenyl)-3-methylbutanamide;N-(2-fluorophenyl)-3-methylbutanamide;N-(4-fluorophenyl)-3-methylbutanamide;5-fluoro-2-propan-2-ylbenzonitrile;2-nitro-1-propan-2-yl-4-(trifluoromethyl)benzene;4-propan-2-ylbenzonitrile;2-propan-2-yl-1,3-benzothiazole;2-propan-2-yl-1,3-benzoxazole;2-propan-2-yl-5-(trifluoromethyl)benzonitrile;5-propan-2-yl-2-(trifluoromethyl)benzonitrile;2-propan-2-yl-5-(trifluoromethyl)-1,3-benzothiazole;2-propan-2-yl-5-(trifluoromethyl)pyridine;2-propan-2-yl-4-(trifluoromethyl)-1,3-thiazole (CID 159820718) is 5-tert-butyl-2-(trifluoromethyl)benzonitrile;N-(4-chlorophenyl)-3-methylbutanamide;N-(5-chloro-2-pyridinyl)-3-methylbutanamide;N-ethyl-N-(4-fluorophenyl)-3-methylbutanamide;N-(2-fluorophenyl)-3-methylbutanamide;N-(4-fluorophenyl)-3-methylbutanamide;5-fluoro-2-propan-2-ylbenzonitrile;2-nitro-1-propan-2-yl-4-(trifluoromethyl)benzene;4-propan-2-ylbenzonitrile;2-propan-2-yl-1,3-benzothiazole;2-propan-2-yl-1,3-benzoxazole;2-propan-2-yl-5-(trifluoromethyl)benzonitrile;5-propan-2-yl-2-(trifluoromethyl)benzonitrile;2-propan-2-yl-5-(trifluoromethyl)-1,3-benzothiazole;2-propan-2-yl-5-(trifluoromethyl)pyridine;2-propan-2-yl-4-(trifluoromethyl)-1,3-thiazole.
What is the SMILES notation for 5-tert-butyl-2-(trifluoromethyl)benzonitrile;N-(4-chlorophenyl)-3-methylbutanamide;N-(5-chloro-2-pyridinyl)-3-methylbutanamide;N-ethyl-N-(4-fluorophenyl)-3-methylbutanamide;N-(2-fluorophenyl)-3-methylbutanamide;N-(4-fluorophenyl)-3-methylbutanamide;5-fluoro-2-propan-2-ylbenzonitrile;2-nitro-1-propan-2-yl-4-(trifluoromethyl)benzene;4-propan-2-ylbenzonitrile;2-propan-2-yl-1,3-benzothiazole;2-propan-2-yl-1,3-benzoxazole;2-propan-2-yl-5-(trifluoromethyl)benzonitrile;5-propan-2-yl-2-(trifluoromethyl)benzonitrile;2-propan-2-yl-5-(trifluoromethyl)-1,3-benzothiazole;2-propan-2-yl-5-(trifluoromethyl)pyridine;2-propan-2-yl-4-(trifluoromethyl)-1,3-thiazole?
The canonical SMILES for 5-tert-butyl-2-(trifluoromethyl)benzonitrile;N-(4-chlorophenyl)-3-methylbutanamide;N-(5-chloro-2-pyridinyl)-3-methylbutanamide;N-ethyl-N-(4-fluorophenyl)-3-methylbutanamide;N-(2-fluorophenyl)-3-methylbutanamide;N-(4-fluorophenyl)-3-methylbutanamide;5-fluoro-2-propan-2-ylbenzonitrile;2-nitro-1-propan-2-yl-4-(trifluoromethyl)benzene;4-propan-2-ylbenzonitrile;2-propan-2-yl-1,3-benzothiazole;2-propan-2-yl-1,3-benzoxazole;2-propan-2-yl-5-(trifluoromethyl)benzonitrile;5-propan-2-yl-2-(trifluoromethyl)benzonitrile;2-propan-2-yl-5-(trifluoromethyl)-1,3-benzothiazole;2-propan-2-yl-5-(trifluoromethyl)pyridine;2-propan-2-yl-4-(trifluoromethyl)-1,3-thiazole is CC(C)(C)c1ccc(C(F)(F)F)c(C#N)c1.CC(C)CC(=O)Nc1ccc(Cl)cc1.CC(C)CC(=O)Nc1ccc(Cl)cn1.CC(C)CC(=O)Nc1ccc(F)cc1.CC(C)CC(=O)Nc1ccccc1F.CC(C)c1ccc(C#N)cc1.CC(C)c1ccc(C(F)(F)F)c(C#N)c1.CC(C)c1ccc(C(F)(F)F)cc1C#N.CC(C)c1ccc(C(F)(F)F)cc1[N+](=O)[O-].CC(C)c1ccc(C(F)(F)F)cn1.CC(C)c1ccc(F)cc1C#N.CC(C)c1nc(C(F)(F)F)cs1.CC(C)c1nc2cc(C(F)(F)F)ccc2s1.CC(C)c1nc2ccccc2o1.CC(C)c1nc2ccccc2s1.CCN(C(=O)CC(C)C)c1ccc(F)cc1.
What is the InChIKey of 5-tert-butyl-2-(trifluoromethyl)benzonitrile;N-(4-chlorophenyl)-3-methylbutanamide;N-(5-chloro-2-pyridinyl)-3-methylbutanamide;N-ethyl-N-(4-fluorophenyl)-3-methylbutanamide;N-(2-fluorophenyl)-3-methylbutanamide;N-(4-fluorophenyl)-3-methylbutanamide;5-fluoro-2-propan-2-ylbenzonitrile;2-nitro-1-propan-2-yl-4-(trifluoromethyl)benzene;4-propan-2-ylbenzonitrile;2-propan-2-yl-1,3-benzothiazole;2-propan-2-yl-1,3-benzoxazole;2-propan-2-yl-5-(trifluoromethyl)benzonitrile;5-propan-2-yl-2-(trifluoromethyl)benzonitrile;2-propan-2-yl-5-(trifluoromethyl)-1,3-benzothiazole;2-propan-2-yl-5-(trifluoromethyl)pyridine;2-propan-2-yl-4-(trifluoromethyl)-1,3-thiazole?
The InChIKey is NMESIJBHJQDSFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18FNO.C12H12F3N.C11H14ClNO.C11H10F3NS.2C11H10F3N.2C11H14FNO.C10H13ClN2O.C10H10F3NO2.C10H10FN.C10H11NO.C10H11NS.C10H11N.C9H10F3N.C7H8F3NS/c1-4-15(13(16)9-10(2)3)12-7-5-11(14)6-8-12;1-11(2,3)9-4-5-10(12(13,14)15)8(6-9)7-16;1-8(2)7-11(14)13-10-5-3-9(12)4-6-10;1-6(2)10-15-8-5-7(11(12,13)14)3-4-9(8)16-10;1-7(2)10-4-3-9(11(12,13)14)5-8(10)6-15;1-7(2)8-3-4-10(11(12,13)14)9(5-8)6-15;1-8(2)7-11(14)13-10-5-3-9(12)4-6-10;1-8(2)7-11(14)13-10-6-4-3-5-9(10)12;1-7(2)5-10(14)13-9-4-3-8(11)6-12-9;1-6(2)8-4-3-7(10(11,12)13)5-9(8)14(15)16;1-7(2)10-4-3-9(11)5-8(10)6-12;2*1-7(2)10-11-8-5-3-4-6-9(8)12-10;1-8(2)10-5-3-9(7-11)4-6-10;1-6(2)8-4-3-7(5-13-8)9(10,11)12;1-4(2)6-11-5(3-12-6)7(8,9)10/h5-8,10H,4,9H2,1-3H3;4-6H,1-3H3;3-6,8H,7H2,1-2H3,(H,13,14);3-6H,1-2H3;2*3-5,7H,1-2H3;2*3-6,8H,7H2,1-2H3,(H,13,14);3-4,6-7H,5H2,1-2H3,(H,12,13,14);3-6H,1-2H3;3-5,7H,1-2H3;2*3-7H,1-2H3;3-6,8H,1-2H3;3-6H,1-2H3;3-4H,1-2H3.
What are the key properties of 5-tert-butyl-2-(trifluoromethyl)benzonitrile;N-(4-chlorophenyl)-3-methylbutanamide;N-(5-chloro-2-pyridinyl)-3-methylbutanamide;N-ethyl-N-(4-fluorophenyl)-3-methylbutanamide;N-(2-fluorophenyl)-3-methylbutanamide;N-(4-fluorophenyl)-3-methylbutanamide;5-fluoro-2-propan-2-ylbenzonitrile;2-nitro-1-propan-2-yl-4-(trifluoromethyl)benzene;4-propan-2-ylbenzonitrile;2-propan-2-yl-1,3-benzothiazole;2-propan-2-yl-1,3-benzoxazole;2-propan-2-yl-5-(trifluoromethyl)benzonitrile;5-propan-2-yl-2-(trifluoromethyl)benzonitrile;2-propan-2-yl-5-(trifluoromethyl)-1,3-benzothiazole;2-propan-2-yl-5-(trifluoromethyl)pyridine;2-propan-2-yl-4-(trifluoromethyl)-1,3-thiazole?
5-tert-butyl-2-(trifluoromethyl)benzonitrile;N-(4-chlorophenyl)-3-methylbutanamide;N-(5-chloro-2-pyridinyl)-3-methylbutanamide;N-ethyl-N-(4-fluorophenyl)-3-methylbutanamide;N-(2-fluorophenyl)-3-methylbutanamide;N-(4-fluorophenyl)-3-methylbutanamide;5-fluoro-2-propan-2-ylbenzonitrile;2-nitro-1-propan-2-yl-4-(trifluoromethyl)benzene;4-propan-2-ylbenzonitrile;2-propan-2-yl-1,3-benzothiazole;2-propan-2-yl-1,3-benzoxazole;2-propan-2-yl-5-(trifluoromethyl)benzonitrile;5-propan-2-yl-2-(trifluoromethyl)benzonitrile;2-propan-2-yl-5-(trifluoromethyl)-1,3-benzothiazole;2-propan-2-yl-5-(trifluoromethyl)pyridine;2-propan-2-yl-4-(trifluoromethyl)-1,3-thiazole has a molecular weight of 3201.49 g/mol, XLogP of 52.72, 27 rotatable bonds, 4 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-2-(trifluoromethyl)benzonitrile;N-(4-chlorophenyl)-3-methylbutanamide;N-(5-chloro-2-pyridinyl)-3-methylbutanamide;N-ethyl-N-(4-fluorophenyl)-3-methylbutanamide;N-(2-fluorophenyl)-3-methylbutanamide;N-(4-fluorophenyl)-3-methylbutanamide;5-fluoro-2-propan-2-ylbenzonitrile;2-nitro-1-propan-2-yl-4-(trifluoromethyl)benzene;4-propan-2-ylbenzonitrile;2-propan-2-yl-1,3-benzothiazole;2-propan-2-yl-1,3-benzoxazole;2-propan-2-yl-5-(trifluoromethyl)benzonitrile;5-propan-2-yl-2-(trifluoromethyl)benzonitrile;2-propan-2-yl-5-(trifluoromethyl)-1,3-benzothiazole;2-propan-2-yl-5-(trifluoromethyl)pyridine;2-propan-2-yl-4-(trifluoromethyl)-1,3-thiazole is sourced from PubChem (CID 159820718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).