4-[(2-bromo-3-chloroanilino)methyl]-3-chlorobenzonitrile

C14H9BrCl2N2 — CID 103479071

IUPAC4-[(2-bromo-3-chloroanilino)methyl]-3-chlorobenzonitrile
SMILESN#Cc1ccc(CNc2cccc(Cl)c2Br)c(Cl)c1
InChIInChI=1S/C14H9BrCl2N2/c15-14-11(16)2-1-3-13(14)19-8-10-5-4-9(7-18)6-12(10)17/h1-6,19H,8H2
InChIKeyKATMRXDQZHFPOW-UHFFFAOYSA-N
MW356.05 g/mol
LogP5.24
Rot. Bonds3

About 4-[(2-bromo-3-chloroanilino)methyl]-3-chlorobenzonitrile

4-[(2-bromo-3-chloroanilino)methyl]-3-chlorobenzonitrile (PubChem CID 103479071) has the molecular formula C14H9BrCl2N2 and a molecular weight of 356.05 g/mol. Its IUPAC name is 4-[(2-bromo-3-chloroanilino)methyl]-3-chlorobenzonitrile.

Molecular Properties

Compound Name4-[(2-bromo-3-chloroanilino)methyl]-3-chlorobenzonitrile
PubChem CID103479071
Molecular FormulaC14H9BrCl2N2
Molecular Weight356.05 g/mol
Exact Mass353.93
IUPAC Name4-[(2-bromo-3-chloroanilino)methyl]-3-chlorobenzonitrile
SMILESN#Cc1ccc(CNc2cccc(Cl)c2Br)c(Cl)c1
InChIInChI=1S/C14H9BrCl2N2/c15-14-11(16)2-1-3-13(14)19-8-10-5-4-9(7-18)6-12(10)17/h1-6,19H,8H2
InChIKeyKATMRXDQZHFPOW-UHFFFAOYSA-N
XLogP5.24
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.05
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-chloro-4-[(2-fluoroanilino)methyl]benzonitrile
CID 102663908
3-bromo-4-[(2,4-dichlorophenyl)methylamino]benzonitrile
CID 43722738
4-[(4-bromo-3,5-dimethylanilino)methyl]-3-chlorobenzonitrile
CID 107573647
4-[(2-bromo-3-chloroanilino)methyl]-1,5-dimethylpyrrole-2-carbonitrile
CID 103478607
3-chloro-4-[(2-chloro-5-fluoroanilino)methyl]benzonitrile
CID 107528339
3-chloro-4-[(2-chloro-4-methylphenyl)methylamino]benzonitrile
CID 107807744
3-chloro-4-[[(2-chlorophenyl)methylamino]methyl]benzonitrile
CID 102663839
3-chloro-4-[(5-chloro-2-methylanilino)methyl]benzonitrile
CID 102663740
3-chloro-4-[(2,4,6-trifluoroanilino)methyl]benzonitrile
CID 102664684
4-[(3-bromo-5-methylanilino)methyl]-3-chlorobenzonitrile
CID 107583304
4-chloro-3-[(2-chloro-4-methylphenyl)methylamino]benzonitrile
CID 106862898
3-chloro-4-[(4-fluoro-2-methylanilino)methyl]benzonitrile
CID 102663936

Frequently Asked Questions

What is the IUPAC name of 4-[(2-bromo-3-chloroanilino)methyl]-3-chlorobenzonitrile?
The IUPAC name of 4-[(2-bromo-3-chloroanilino)methyl]-3-chlorobenzonitrile (CID 103479071) is 4-[(2-bromo-3-chloroanilino)methyl]-3-chlorobenzonitrile.
What is the SMILES notation for 4-[(2-bromo-3-chloroanilino)methyl]-3-chlorobenzonitrile?
The canonical SMILES for 4-[(2-bromo-3-chloroanilino)methyl]-3-chlorobenzonitrile is N#Cc1ccc(CNc2cccc(Cl)c2Br)c(Cl)c1.
What is the InChIKey of 4-[(2-bromo-3-chloroanilino)methyl]-3-chlorobenzonitrile?
The InChIKey is KATMRXDQZHFPOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9BrCl2N2/c15-14-11(16)2-1-3-13(14)19-8-10-5-4-9(7-18)6-12(10)17/h1-6,19H,8H2.
What are the key properties of 4-[(2-bromo-3-chloroanilino)methyl]-3-chlorobenzonitrile?
4-[(2-bromo-3-chloroanilino)methyl]-3-chlorobenzonitrile has a molecular weight of 356.05 g/mol, XLogP of 5.24, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-bromo-3-chloroanilino)methyl]-3-chlorobenzonitrile is sourced from PubChem (CID 103479071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).