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

C121H106BrCl5F3N11O7 — CID 167630168

IUPAC4-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
SMILESCC(=O)c1ccc(C#N)cc1.CN(C)CCN.Cc1ccccc1-n1c(-c2ccc(Cl)cc2)ccc1-c1ccc(C#N)cc1.Cc1ccccc1-n1c(-c2ccc(Cl)cc2)ccc1-c1ccc(C(=O)NCCN(C)C)cc1.Cc1ccccc1-n1c(-c2ccc(Cl)cc2)ccc1-c1ccc(C(=O)O)cc1.N#Cc1ccc(C(=O)CCC(=O)c2ccc(Cl)cc2)cc1.Nc1ccccc1C(F)(F)F.O=C(CBr)c1ccc(Cl)cc1
InChIInChI=1S/C28H28ClN3O.C24H17ClN2.C24H18ClNO2.C17H12ClNO2.C9H7NO.C8H6BrClO.C7H6F3N.C4H12N2/c1-20-6-4-5-7-25(20)32-26(16-17-27(32)22-12-14-24(29)15-13-22)21-8-10-23(11-9-21)28(33)30-18-19-31(2)3;1-17-4-2-3-5-22(17)27-23(19-8-6-18(16-26)7-9-19)14-15-24(27)20-10-12-21(25)13-11-20;1-16-4-2-3-5-21(16)26-22(17-6-8-19(9-7-17)24(27)28)14-15-23(26)18-10-12-20(25)13-11-18;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/h4-17H,18-19H2,1-3H3,(H,30,33);2-15H,1H3;2-15H,1H3,(H,27,28);1-8H,9-10H2;2-5H,1H3;1-4H,5H2;1-4H,11H2;3-5H2,1-2H3
InChIKeyNREOSCBRXRSUPK-UHFFFAOYSA-N
MW2140.41 g/mol
LogP29.71
Rot. Bonds24

About 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

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 (PubChem CID 167630168) has the molecular formula C121H106BrCl5F3N11O7 and a molecular weight of 2140.41 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-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
PubChem CID167630168
Molecular FormulaC121H106BrCl5F3N11O7
Molecular Weight2140.41 g/mol
Exact Mass2135.59
IUPAC Name4-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
SMILESCC(=O)c1ccc(C#N)cc1.CN(C)CCN.Cc1ccccc1-n1c(-c2ccc(Cl)cc2)ccc1-c1ccc(C#N)cc1.Cc1ccccc1-n1c(-c2ccc(Cl)cc2)ccc1-c1ccc(C(=O)NCCN(C)C)cc1.Cc1ccccc1-n1c(-c2ccc(Cl)cc2)ccc1-c1ccc(C(=O)O)cc1.N#Cc1ccc(C(=O)CCC(=O)c2ccc(Cl)cc2)cc1.Nc1ccccc1C(F)(F)F.O=C(CBr)c1ccc(Cl)cc1
InChIInChI=1S/C28H28ClN3O.C24H17ClN2.C24H18ClNO2.C17H12ClNO2.C9H7NO.C8H6BrClO.C7H6F3N.C4H12N2/c1-20-6-4-5-7-25(20)32-26(16-17-27(32)22-12-14-24(29)15-13-22)21-8-10-23(11-9-21)28(33)30-18-19-31(2)3;1-17-4-2-3-5-22(17)27-23(19-8-6-18(16-26)7-9-19)14-15-24(27)20-10-12-21(25)13-11-20;1-16-4-2-3-5-21(16)26-22(17-6-8-19(9-7-17)24(27)28)14-15-23(26)18-10-12-20(25)13-11-18;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/h4-17H,18-19H2,1-3H3,(H,30,33);2-15H,1H3;2-15H,1H3,(H,27,28);1-8H,9-10H2;2-5H,1H3;1-4H,5H2;1-4H,11H2;3-5H2,1-2H3
InChIKeyNREOSCBRXRSUPK-UHFFFAOYSA-N
XLogP29.71
TPSA279.36 Ų
H-Bond Donors4
H-Bond Acceptors16
Rotatable Bonds24
Heavy Atoms148
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002140.41
LogP ≤ 529.71
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1016

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-[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 with MolForge

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Related Compounds

sodium;2-bromo-1-(4-bromophenyl)ethanone;4-[5-(4-bromophenyl)-1-(2-methylphenyl)pyrrol-2-yl]benzoic acid;4-[5-(4-bromophenyl)-1-(2-methylphenyl)pyrrol-2-yl]benzonitrile;1-[4-[5-(4-bromophenyl)-1-(2-methylphenyl)pyrrol-2-yl]phenyl]-4-(dimethylamino)butan-1-one;4-[4-(4-bromophenyl)-4-oxobutanoyl]benzonitrile;N',N'-dimethylethane-1,2-diamine;1-(4-isocyanophenyl)ethanone;methane;2-(trifluoromethyl)aniline;hydroxide
CID 157809803
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
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
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(=O)c1ccc(C#N)cc1.CN(C)CCN.Cc1ccccc1-n1c(-c2ccc(Cl)cc2)ccc1-c1ccc(C#N)cc1.Cc1ccccc1-n1c(-c2ccc(Cl)cc2)ccc1-c1ccc(C(=O)NCCN(C)C)cc1.Cc1ccccc1-n1c(-c2ccc(Cl)cc2)ccc1-c1ccc(C(=O)O)cc1.N#Cc1ccc(C(=O)CCC(=O)c2ccc(Cl)cc2)cc1.Nc1ccccc1C(F)(F)F.O=C(CBr)c1ccc(Cl)cc1.
What is the InChIKey of 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?
The InChIKey is NREOSCBRXRSUPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28ClN3O.C24H17ClN2.C24H18ClNO2.C17H12ClNO2.C9H7NO.C8H6BrClO.C7H6F3N.C4H12N2/c1-20-6-4-5-7-25(20)32-26(16-17-27(32)22-12-14-24(29)15-13-22)21-8-10-23(11-9-21)28(33)30-18-19-31(2)3;1-17-4-2-3-5-22(17)27-23(19-8-6-18(16-26)7-9-19)14-15-24(27)20-10-12-21(25)13-11-20;1-16-4-2-3-5-21(16)26-22(17-6-8-19(9-7-17)24(27)28)14-15-23(26)18-10-12-20(25)13-11-18;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/h4-17H,18-19H2,1-3H3,(H,30,33);2-15H,1H3;2-15H,1H3,(H,27,28);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-[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?
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 has a molecular weight of 2140.41 g/mol, XLogP of 29.71, 24 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 167630168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).