4-acetylbenzonitrile;2-bromo-1-(4-chlorophenyl)ethanone;4-[4-(4-chlorophenyl)-4-oxobutanoyl]benzonitrile;4-[5-(4-chlorophenyl)-1-[2-(trifluoromethyl)phenyl]pyrrol-2-yl]benzoic acid;4-[5-(4-chlorophenyl)-1-[2-(trifluoromethyl)phenyl]pyrrol-2-yl]benzonitrile;bis(4-[5-(4-chlorophenyl)-1-[2-(trifluoromethyl)phenyl]pyrrol-2-yl]-N-[2-(dimethylamino)ethyl]benzamide);N',N'-dimethylethane-1,2-diamine;2-(trifluoromethyl)aniline

C149H122BrCl6F15N14O8 — CID 165023097

IUPAC4-acetylbenzonitrile;2-bromo-1-(4-chlorophenyl)ethanone;4-[4-(4-chlorophenyl)-4-oxobutanoyl]benzonitrile;4-[5-(4-chlorophenyl)-1-[2-(trifluoromethyl)phenyl]pyrrol-2-yl]benzoic acid;4-[5-(4-chlorophenyl)-1-[2-(trifluoromethyl)phenyl]pyrrol-2-yl]benzonitrile;bis(4-[5-(4-chlorophenyl)-1-[2-(trifluoromethyl)phenyl]pyrrol-2-yl]-N-[2-(dimethylamino)ethyl]benzamide);N',N'-dimethylethane-1,2-diamine;2-(trifluoromethyl)aniline
SMILESCC(=O)c1ccc(C#N)cc1.CN(C)CCN.CN(C)CCNC(=O)c1ccc(-c2ccc(-c3ccc(Cl)cc3)n2-c2ccccc2C(F)(F)F)cc1.CN(C)CCNC(=O)c1ccc(-c2ccc(-c3ccc(Cl)cc3)n2-c2ccccc2C(F)(F)F)cc1.N#Cc1ccc(-c2ccc(-c3ccc(Cl)cc3)n2-c2ccccc2C(F)(F)F)cc1.N#Cc1ccc(C(=O)CCC(=O)c2ccc(Cl)cc2)cc1.Nc1ccccc1C(F)(F)F.O=C(CBr)c1ccc(Cl)cc1.O=C(O)c1ccc(-c2ccc(-c3ccc(Cl)cc3)n2-c2ccccc2C(F)(F)F)cc1
InChIInChI=1S/2C28H25ClF3N3O.C24H14ClF3N2.C24H15ClF3NO2.C17H12ClNO2.C9H7NO.C8H6BrClO.C7H6F3N.C4H12N2/c2*1-34(2)18-17-33-27(36)21-9-7-19(8-10-21)24-15-16-25(20-11-13-22(29)14-12-20)35(24)26-6-4-3-5-23(26)28(30,31)32;25-19-11-9-18(10-12-19)22-14-13-21(17-7-5-16(15-29)6-8-17)30(22)23-4-2-1-3-20(23)24(26,27)28;25-18-11-9-16(10-12-18)21-14-13-20(15-5-7-17(8-6-15)23(30)31)29(21)22-4-2-1-3-19(22)24(26,27)28;18-15-7-5-14(6-8-15)17(21)10-9-16(20)13-3-1-12(11-19)2-4-13;1-7(11)9-4-2-8(6-10)3-5-9;9-5-8(11)6-1-3-7(10)4-2-6;8-7(9,10)5-3-1-2-4-6(5)11;1-6(2)4-3-5/h2*3-16H,17-18H2,1-2H3,(H,33,36);1-14H;1-14H,(H,30,31);1-8H,9-10H2;2-5H,1H3;1-4H,5H2;1-4H,11H2;3-5H2,1-2H3
InChIKeyLLTSATDYKVXZIL-UHFFFAOYSA-N
MW2814.30 g/mol
LogP38.62
Rot. Bonds31

About 4-acetylbenzonitrile;2-bromo-1-(4-chlorophenyl)ethanone;4-[4-(4-chlorophenyl)-4-oxobutanoyl]benzonitrile;4-[5-(4-chlorophenyl)-1-[2-(trifluoromethyl)phenyl]pyrrol-2-yl]benzoic acid;4-[5-(4-chlorophenyl)-1-[2-(trifluoromethyl)phenyl]pyrrol-2-yl]benzonitrile;bis(4-[5-(4-chlorophenyl)-1-[2-(trifluoromethyl)phenyl]pyrrol-2-yl]-N-[2-(dimethylamino)ethyl]benzamide);N',N'-dimethylethane-1,2-diamine;2-(trifluoromethyl)aniline

4-acetylbenzonitrile;2-bromo-1-(4-chlorophenyl)ethanone;4-[4-(4-chlorophenyl)-4-oxobutanoyl]benzonitrile;4-[5-(4-chlorophenyl)-1-[2-(trifluoromethyl)phenyl]pyrrol-2-yl]benzoic acid;4-[5-(4-chlorophenyl)-1-[2-(trifluoromethyl)phenyl]pyrrol-2-yl]benzonitrile;bis(4-[5-(4-chlorophenyl)-1-[2-(trifluoromethyl)phenyl]pyrrol-2-yl]-N-[2-(dimethylamino)ethyl]benzamide);N',N'-dimethylethane-1,2-diamine;2-(trifluoromethyl)aniline (PubChem CID 165023097) has the molecular formula C149H122BrCl6F15N14O8 and a molecular weight of 2814.30 g/mol. Its IUPAC name is 4-acetylbenzonitrile;2-bromo-1-(4-chlorophenyl)ethanone;4-[4-(4-chlorophenyl)-4-oxobutanoyl]benzonitrile;4-[5-(4-chlorophenyl)-1-[2-(trifluoromethyl)phenyl]pyrrol-2-yl]benzoic acid;4-[5-(4-chlorophenyl)-1-[2-(trifluoromethyl)phenyl]pyrrol-2-yl]benzonitrile;bis(4-[5-(4-chlorophenyl)-1-[2-(trifluoromethyl)phenyl]pyrrol-2-yl]-N-[2-(dimethylamino)ethyl]benzamide);N',N'-dimethylethane-1,2-diamine;2-(trifluoromethyl)aniline.

Molecular Properties

Compound Name4-acetylbenzonitrile;2-bromo-1-(4-chlorophenyl)ethanone;4-[4-(4-chlorophenyl)-4-oxobutanoyl]benzonitrile;4-[5-(4-chlorophenyl)-1-[2-(trifluoromethyl)phenyl]pyrrol-2-yl]benzoic acid;4-[5-(4-chlorophenyl)-1-[2-(trifluoromethyl)phenyl]pyrrol-2-yl]benzonitrile;bis(4-[5-(4-chlorophenyl)-1-[2-(trifluoromethyl)phenyl]pyrrol-2-yl]-N-[2-(dimethylamino)ethyl]benzamide);N',N'-dimethylethane-1,2-diamine;2-(trifluoromethyl)aniline
PubChem CID165023097
Molecular FormulaC149H122BrCl6F15N14O8
Molecular Weight2814.30 g/mol
Exact Mass2808.66
IUPAC Name4-acetylbenzonitrile;2-bromo-1-(4-chlorophenyl)ethanone;4-[4-(4-chlorophenyl)-4-oxobutanoyl]benzonitrile;4-[5-(4-chlorophenyl)-1-[2-(trifluoromethyl)phenyl]pyrrol-2-yl]benzoic acid;4-[5-(4-chlorophenyl)-1-[2-(trifluoromethyl)phenyl]pyrrol-2-yl]benzonitrile;bis(4-[5-(4-chlorophenyl)-1-[2-(trifluoromethyl)phenyl]pyrrol-2-yl]-N-[2-(dimethylamino)ethyl]benzamide);N',N'-dimethylethane-1,2-diamine;2-(trifluoromethyl)aniline
SMILESCC(=O)c1ccc(C#N)cc1.CN(C)CCN.CN(C)CCNC(=O)c1ccc(-c2ccc(-c3ccc(Cl)cc3)n2-c2ccccc2C(F)(F)F)cc1.CN(C)CCNC(=O)c1ccc(-c2ccc(-c3ccc(Cl)cc3)n2-c2ccccc2C(F)(F)F)cc1.N#Cc1ccc(-c2ccc(-c3ccc(Cl)cc3)n2-c2ccccc2C(F)(F)F)cc1.N#Cc1ccc(C(=O)CCC(=O)c2ccc(Cl)cc2)cc1.Nc1ccccc1C(F)(F)F.O=C(CBr)c1ccc(Cl)cc1.O=C(O)c1ccc(-c2ccc(-c3ccc(Cl)cc3)n2-c2ccccc2C(F)(F)F)cc1
InChIInChI=1S/2C28H25ClF3N3O.C24H14ClF3N2.C24H15ClF3NO2.C17H12ClNO2.C9H7NO.C8H6BrClO.C7H6F3N.C4H12N2/c2*1-34(2)18-17-33-27(36)21-9-7-19(8-10-21)24-15-16-25(20-11-13-22(29)14-12-20)35(24)26-6-4-3-5-23(26)28(30,31)32;25-19-11-9-18(10-12-19)22-14-13-21(17-7-5-16(15-29)6-8-17)30(22)23-4-2-1-3-20(23)24(26,27)28;25-18-11-9-16(10-12-18)21-14-13-20(15-5-7-17(8-6-15)23(30)31)29(21)22-4-2-1-3-19(22)24(26,27)28;18-15-7-5-14(6-8-15)17(21)10-9-16(20)13-3-1-12(11-19)2-4-13;1-7(11)9-4-2-8(6-10)3-5-9;9-5-8(11)6-1-3-7(10)4-2-6;8-7(9,10)5-3-1-2-4-6(5)11;1-6(2)4-3-5/h2*3-16H,17-18H2,1-2H3,(H,33,36);1-14H;1-14H,(H,30,31);1-8H,9-10H2;2-5H,1H3;1-4H,5H2;1-4H,11H2;3-5H2,1-2H3
InChIKeyLLTSATDYKVXZIL-UHFFFAOYSA-N
XLogP38.62
TPSA316.63 Ų
H-Bond Donors5
H-Bond Acceptors19
Rotatable Bonds31
Heavy Atoms193
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002814.30
LogP ≤ 538.62
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

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

Analyze 4-acetylbenzonitrile;2-bromo-1-(4-chlorophenyl)ethanone;4-[4-(4-chlorophenyl)-4-oxobutanoyl]benzonitrile;4-[5-(4-chlorophenyl)-1-[2-(trifluoromethyl)phenyl]pyrrol-2-yl]benzoic acid;4-[5-(4-chlorophenyl)-1-[2-(trifluoromethyl)phenyl]pyrrol-2-yl]benzonitrile;bis(4-[5-(4-chlorophenyl)-1-[2-(trifluoromethyl)phenyl]pyrrol-2-yl]-N-[2-(dimethylamino)ethyl]benzamide);N',N'-dimethylethane-1,2-diamine;2-(trifluoromethyl)aniline with MolForge

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Related Compounds

4-acetylbenzonitrile;2-bromo-1-(4-chlorophenyl)ethanone;4-[5-(4-chlorophenyl)-1-(2-methylphenyl)pyrrol-2-yl]benzoic acid;4-[5-(4-chlorophenyl)-1-(2-methylphenyl)pyrrol-2-yl]benzonitrile;bis(4-[5-(4-chlorophenyl)-1-(2-methylphenyl)pyrrol-2-yl]-N-[2-(dimethylamino)ethyl]benzamide);4-[4-(4-chlorophenyl)-4-oxobutanoyl]benzonitrile;N',N'-dimethylethane-1,2-diamine;2-(trifluoromethyl)aniline
CID 159295126
sodium;4-acetylbenzonitrile;2-bromo-1-(4-bromophenyl)ethanone;4-[4-(4-bromophenyl)-4-oxobutanoyl]benzonitrile;4-[5-(4-bromophenyl)-1-[2-(trifluoromethyl)phenyl]pyrrol-2-yl]benzoic acid;4-[5-(4-bromophenyl)-1-[2-(trifluoromethyl)phenyl]pyrrol-2-yl]benzonitrile;1-[4-[5-(4-bromophenyl)-1-[2-(trifluoromethyl)phenyl]pyrrol-2-yl]phenyl]-4-(dimethylamino)butan-1-one;N',N'-dimethylethane-1,2-diamine;2-(trifluoromethyl)aniline;hydroxide
CID 165080056
4-acetylbenzonitrile;2-bromo-1-(4-chlorophenyl)ethanone;4-[5-(4-chlorophenyl)-1-(2-methylphenyl)pyrrol-2-yl]benzoic acid;4-[5-(4-chlorophenyl)-1-(2-methylphenyl)pyrrol-2-yl]benzonitrile;4-[5-(4-chlorophenyl)-1-(2-methylphenyl)pyrrol-2-yl]-N-[2-(dimethylamino)ethyl]benzamide;4-[4-(4-chlorophenyl)-4-oxobutanoyl]benzonitrile;N',N'-dimethylethane-1,2-diamine;2-(trifluoromethyl)aniline
CID 167630168

Frequently Asked Questions

What is the IUPAC name of 4-acetylbenzonitrile;2-bromo-1-(4-chlorophenyl)ethanone;4-[4-(4-chlorophenyl)-4-oxobutanoyl]benzonitrile;4-[5-(4-chlorophenyl)-1-[2-(trifluoromethyl)phenyl]pyrrol-2-yl]benzoic acid;4-[5-(4-chlorophenyl)-1-[2-(trifluoromethyl)phenyl]pyrrol-2-yl]benzonitrile;bis(4-[5-(4-chlorophenyl)-1-[2-(trifluoromethyl)phenyl]pyrrol-2-yl]-N-[2-(dimethylamino)ethyl]benzamide);N',N'-dimethylethane-1,2-diamine;2-(trifluoromethyl)aniline?
The IUPAC name of 4-acetylbenzonitrile;2-bromo-1-(4-chlorophenyl)ethanone;4-[4-(4-chlorophenyl)-4-oxobutanoyl]benzonitrile;4-[5-(4-chlorophenyl)-1-[2-(trifluoromethyl)phenyl]pyrrol-2-yl]benzoic acid;4-[5-(4-chlorophenyl)-1-[2-(trifluoromethyl)phenyl]pyrrol-2-yl]benzonitrile;bis(4-[5-(4-chlorophenyl)-1-[2-(trifluoromethyl)phenyl]pyrrol-2-yl]-N-[2-(dimethylamino)ethyl]benzamide);N',N'-dimethylethane-1,2-diamine;2-(trifluoromethyl)aniline (CID 165023097) is 4-acetylbenzonitrile;2-bromo-1-(4-chlorophenyl)ethanone;4-[4-(4-chlorophenyl)-4-oxobutanoyl]benzonitrile;4-[5-(4-chlorophenyl)-1-[2-(trifluoromethyl)phenyl]pyrrol-2-yl]benzoic acid;4-[5-(4-chlorophenyl)-1-[2-(trifluoromethyl)phenyl]pyrrol-2-yl]benzonitrile;bis(4-[5-(4-chlorophenyl)-1-[2-(trifluoromethyl)phenyl]pyrrol-2-yl]-N-[2-(dimethylamino)ethyl]benzamide);N',N'-dimethylethane-1,2-diamine;2-(trifluoromethyl)aniline.
What is the SMILES notation for 4-acetylbenzonitrile;2-bromo-1-(4-chlorophenyl)ethanone;4-[4-(4-chlorophenyl)-4-oxobutanoyl]benzonitrile;4-[5-(4-chlorophenyl)-1-[2-(trifluoromethyl)phenyl]pyrrol-2-yl]benzoic acid;4-[5-(4-chlorophenyl)-1-[2-(trifluoromethyl)phenyl]pyrrol-2-yl]benzonitrile;bis(4-[5-(4-chlorophenyl)-1-[2-(trifluoromethyl)phenyl]pyrrol-2-yl]-N-[2-(dimethylamino)ethyl]benzamide);N',N'-dimethylethane-1,2-diamine;2-(trifluoromethyl)aniline?
The canonical SMILES for 4-acetylbenzonitrile;2-bromo-1-(4-chlorophenyl)ethanone;4-[4-(4-chlorophenyl)-4-oxobutanoyl]benzonitrile;4-[5-(4-chlorophenyl)-1-[2-(trifluoromethyl)phenyl]pyrrol-2-yl]benzoic acid;4-[5-(4-chlorophenyl)-1-[2-(trifluoromethyl)phenyl]pyrrol-2-yl]benzonitrile;bis(4-[5-(4-chlorophenyl)-1-[2-(trifluoromethyl)phenyl]pyrrol-2-yl]-N-[2-(dimethylamino)ethyl]benzamide);N',N'-dimethylethane-1,2-diamine;2-(trifluoromethyl)aniline is CC(=O)c1ccc(C#N)cc1.CN(C)CCN.CN(C)CCNC(=O)c1ccc(-c2ccc(-c3ccc(Cl)cc3)n2-c2ccccc2C(F)(F)F)cc1.CN(C)CCNC(=O)c1ccc(-c2ccc(-c3ccc(Cl)cc3)n2-c2ccccc2C(F)(F)F)cc1.N#Cc1ccc(-c2ccc(-c3ccc(Cl)cc3)n2-c2ccccc2C(F)(F)F)cc1.N#Cc1ccc(C(=O)CCC(=O)c2ccc(Cl)cc2)cc1.Nc1ccccc1C(F)(F)F.O=C(CBr)c1ccc(Cl)cc1.O=C(O)c1ccc(-c2ccc(-c3ccc(Cl)cc3)n2-c2ccccc2C(F)(F)F)cc1.
What is the InChIKey of 4-acetylbenzonitrile;2-bromo-1-(4-chlorophenyl)ethanone;4-[4-(4-chlorophenyl)-4-oxobutanoyl]benzonitrile;4-[5-(4-chlorophenyl)-1-[2-(trifluoromethyl)phenyl]pyrrol-2-yl]benzoic acid;4-[5-(4-chlorophenyl)-1-[2-(trifluoromethyl)phenyl]pyrrol-2-yl]benzonitrile;bis(4-[5-(4-chlorophenyl)-1-[2-(trifluoromethyl)phenyl]pyrrol-2-yl]-N-[2-(dimethylamino)ethyl]benzamide);N',N'-dimethylethane-1,2-diamine;2-(trifluoromethyl)aniline?
The InChIKey is LLTSATDYKVXZIL-UHFFFAOYSA-N. The full InChI is InChI=1S/2C28H25ClF3N3O.C24H14ClF3N2.C24H15ClF3NO2.C17H12ClNO2.C9H7NO.C8H6BrClO.C7H6F3N.C4H12N2/c2*1-34(2)18-17-33-27(36)21-9-7-19(8-10-21)24-15-16-25(20-11-13-22(29)14-12-20)35(24)26-6-4-3-5-23(26)28(30,31)32;25-19-11-9-18(10-12-19)22-14-13-21(17-7-5-16(15-29)6-8-17)30(22)23-4-2-1-3-20(23)24(26,27)28;25-18-11-9-16(10-12-18)21-14-13-20(15-5-7-17(8-6-15)23(30)31)29(21)22-4-2-1-3-19(22)24(26,27)28;18-15-7-5-14(6-8-15)17(21)10-9-16(20)13-3-1-12(11-19)2-4-13;1-7(11)9-4-2-8(6-10)3-5-9;9-5-8(11)6-1-3-7(10)4-2-6;8-7(9,10)5-3-1-2-4-6(5)11;1-6(2)4-3-5/h2*3-16H,17-18H2,1-2H3,(H,33,36);1-14H;1-14H,(H,30,31);1-8H,9-10H2;2-5H,1H3;1-4H,5H2;1-4H,11H2;3-5H2,1-2H3.
What are the key properties of 4-acetylbenzonitrile;2-bromo-1-(4-chlorophenyl)ethanone;4-[4-(4-chlorophenyl)-4-oxobutanoyl]benzonitrile;4-[5-(4-chlorophenyl)-1-[2-(trifluoromethyl)phenyl]pyrrol-2-yl]benzoic acid;4-[5-(4-chlorophenyl)-1-[2-(trifluoromethyl)phenyl]pyrrol-2-yl]benzonitrile;bis(4-[5-(4-chlorophenyl)-1-[2-(trifluoromethyl)phenyl]pyrrol-2-yl]-N-[2-(dimethylamino)ethyl]benzamide);N',N'-dimethylethane-1,2-diamine;2-(trifluoromethyl)aniline?
4-acetylbenzonitrile;2-bromo-1-(4-chlorophenyl)ethanone;4-[4-(4-chlorophenyl)-4-oxobutanoyl]benzonitrile;4-[5-(4-chlorophenyl)-1-[2-(trifluoromethyl)phenyl]pyrrol-2-yl]benzoic acid;4-[5-(4-chlorophenyl)-1-[2-(trifluoromethyl)phenyl]pyrrol-2-yl]benzonitrile;bis(4-[5-(4-chlorophenyl)-1-[2-(trifluoromethyl)phenyl]pyrrol-2-yl]-N-[2-(dimethylamino)ethyl]benzamide);N',N'-dimethylethane-1,2-diamine;2-(trifluoromethyl)aniline has a molecular weight of 2814.30 g/mol, XLogP of 38.62, 31 rotatable bonds, 5 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetylbenzonitrile;2-bromo-1-(4-chlorophenyl)ethanone;4-[4-(4-chlorophenyl)-4-oxobutanoyl]benzonitrile;4-[5-(4-chlorophenyl)-1-[2-(trifluoromethyl)phenyl]pyrrol-2-yl]benzoic acid;4-[5-(4-chlorophenyl)-1-[2-(trifluoromethyl)phenyl]pyrrol-2-yl]benzonitrile;bis(4-[5-(4-chlorophenyl)-1-[2-(trifluoromethyl)phenyl]pyrrol-2-yl]-N-[2-(dimethylamino)ethyl]benzamide);N',N'-dimethylethane-1,2-diamine;2-(trifluoromethyl)aniline is sourced from PubChem (CID 165023097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).