2-(4-bromo-3-methylphenyl)-2-(4-chloroanilino)acetonitrile

C15H12BrClN2 — CID 66480567

IUPAC2-(4-bromo-3-methylphenyl)-2-(4-chloroanilino)acetonitrile
SMILESCc1cc(C(C#N)Nc2ccc(Cl)cc2)ccc1Br
InChIInChI=1S/C15H12BrClN2/c1-10-8-11(2-7-14(10)16)15(9-18)19-13-5-3-12(17)4-6-13/h2-8,15,19H,1H3
InChIKeyVBIHRDVZLVAVNJ-UHFFFAOYSA-N
MW335.63 g/mol
LogP5.09
Rot. Bonds3

About 2-(4-bromo-3-methylphenyl)-2-(4-chloroanilino)acetonitrile

2-(4-bromo-3-methylphenyl)-2-(4-chloroanilino)acetonitrile (PubChem CID 66480567) has the molecular formula C15H12BrClN2 and a molecular weight of 335.63 g/mol. Its IUPAC name is 2-(4-bromo-3-methylphenyl)-2-(4-chloroanilino)acetonitrile.

Molecular Properties

Compound Name2-(4-bromo-3-methylphenyl)-2-(4-chloroanilino)acetonitrile
PubChem CID66480567
Molecular FormulaC15H12BrClN2
Molecular Weight335.63 g/mol
Exact Mass333.99
IUPAC Name2-(4-bromo-3-methylphenyl)-2-(4-chloroanilino)acetonitrile
SMILESCc1cc(C(C#N)Nc2ccc(Cl)cc2)ccc1Br
InChIInChI=1S/C15H12BrClN2/c1-10-8-11(2-7-14(10)16)15(9-18)19-13-5-3-12(17)4-6-13/h2-8,15,19H,1H3
InChIKeyVBIHRDVZLVAVNJ-UHFFFAOYSA-N
XLogP5.09
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500335.63
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-(4-chloroanilino)-2-(4-fluoro-3-methylphenyl)acetonitrile
CID 62121850
2-(4-chloroanilino)-2-(4-propan-2-ylphenyl)acetonitrile
CID 60987657
2-(3-bromo-4-chloroanilino)-2-(3-chloro-4-methylphenyl)acetonitrile
CID 106817643
2-(4-chloroanilino)-2-(3,5-dichlorophenyl)acetonitrile
CID 54886328
2-(3-bromo-4-methylphenyl)-2-(4-fluoroanilino)acetonitrile
CID 105401756
2-(3,4-dimethylphenyl)-2-(4-methylanilino)acetonitrile
CID 54886362
2-(4-chloroanilino)-2-(4-propan-2-yloxyphenyl)acetonitrile
CID 60987669
4-[(4-chloroanilino)-cyanomethyl]benzonitrile
CID 54886592
2-(4-chloroanilino)-2-(4-ethylphenyl)acetonitrile
CID 54886237
2-[(5-bromo-3-pyridinyl)amino]-2-(4-chlorophenyl)acetonitrile
CID 90041010
2-(3-bromoanilino)-2-(3-chloro-4-fluorophenyl)acetonitrile
CID 81145148
2-(3,4-difluorophenyl)-2-(4-fluoroanilino)acetonitrile
CID 54886674

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-3-methylphenyl)-2-(4-chloroanilino)acetonitrile?
The IUPAC name of 2-(4-bromo-3-methylphenyl)-2-(4-chloroanilino)acetonitrile (CID 66480567) is 2-(4-bromo-3-methylphenyl)-2-(4-chloroanilino)acetonitrile.
What is the SMILES notation for 2-(4-bromo-3-methylphenyl)-2-(4-chloroanilino)acetonitrile?
The canonical SMILES for 2-(4-bromo-3-methylphenyl)-2-(4-chloroanilino)acetonitrile is Cc1cc(C(C#N)Nc2ccc(Cl)cc2)ccc1Br.
What is the InChIKey of 2-(4-bromo-3-methylphenyl)-2-(4-chloroanilino)acetonitrile?
The InChIKey is VBIHRDVZLVAVNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12BrClN2/c1-10-8-11(2-7-14(10)16)15(9-18)19-13-5-3-12(17)4-6-13/h2-8,15,19H,1H3.
What are the key properties of 2-(4-bromo-3-methylphenyl)-2-(4-chloroanilino)acetonitrile?
2-(4-bromo-3-methylphenyl)-2-(4-chloroanilino)acetonitrile has a molecular weight of 335.63 g/mol, XLogP of 5.09, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-3-methylphenyl)-2-(4-chloroanilino)acetonitrile is sourced from PubChem (CID 66480567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).