4-[(5-bromo-2-chloroanilino)methyl]benzonitrile

C14H10BrClN2 — CID 55130313

IUPAC4-[(5-bromo-2-chloroanilino)methyl]benzonitrile
SMILESN#Cc1ccc(CNc2cc(Br)ccc2Cl)cc1
InChIInChI=1S/C14H10BrClN2/c15-12-5-6-13(16)14(7-12)18-9-11-3-1-10(8-17)2-4-11/h1-7,18H,9H2
InChIKeyDCCBIZUMPNZMLC-UHFFFAOYSA-N
MW321.61 g/mol
LogP4.59
Rot. Bonds3

About 4-[(5-bromo-2-chloroanilino)methyl]benzonitrile

4-[(5-bromo-2-chloroanilino)methyl]benzonitrile (PubChem CID 55130313) has the molecular formula C14H10BrClN2 and a molecular weight of 321.61 g/mol. Its IUPAC name is 4-[(5-bromo-2-chloroanilino)methyl]benzonitrile.

Molecular Properties

Compound Name4-[(5-bromo-2-chloroanilino)methyl]benzonitrile
PubChem CID55130313
Molecular FormulaC14H10BrClN2
Molecular Weight321.61 g/mol
Exact Mass319.97
IUPAC Name4-[(5-bromo-2-chloroanilino)methyl]benzonitrile
SMILESN#Cc1ccc(CNc2cc(Br)ccc2Cl)cc1
InChIInChI=1S/C14H10BrClN2/c15-12-5-6-13(16)14(7-12)18-9-11-3-1-10(8-17)2-4-11/h1-7,18H,9H2
InChIKeyDCCBIZUMPNZMLC-UHFFFAOYSA-N
XLogP4.59
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.61
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-[(5-bromo-2-chloroanilino)methyl]-4-fluorobenzonitrile
CID 62914878
4-[[2-chloro-5-(trifluoromethyl)anilino]methyl]benzonitrile
CID 29293314
5-bromo-2-chloro-N-[(4-cyclopropylphenyl)methyl]aniline
CID 79983845
4-[(2-bromo-4-chloroanilino)methyl]benzonitrile
CID 81262865
4-bromo-2-[(3-bromo-4-chlorophenyl)methylamino]benzonitrile
CID 107797752
5-bromo-2-chloro-N-[(4-propoxyphenyl)methyl]aniline
CID 63478441
4-[(2-chloro-4-fluoroanilino)methyl]benzonitrile
CID 28843551
3-(5-bromo-2-chloroanilino)propanenitrile
CID 62914516
N-[(4-bromophenyl)methyl]-2-chloro-5-nitroaniline
CID 43718810
4-[(5-bromo-2-chloroanilino)methyl]-2-fluorophenol
CID 107685767
3-chloro-4-[(4-ethylphenyl)methylamino]benzonitrile
CID 106899839
4-[(5-bromo-2-chloroanilino)methyl]-2,6-difluorophenol
CID 79891306

Frequently Asked Questions

What is the IUPAC name of 4-[(5-bromo-2-chloroanilino)methyl]benzonitrile?
The IUPAC name of 4-[(5-bromo-2-chloroanilino)methyl]benzonitrile (CID 55130313) is 4-[(5-bromo-2-chloroanilino)methyl]benzonitrile.
What is the SMILES notation for 4-[(5-bromo-2-chloroanilino)methyl]benzonitrile?
The canonical SMILES for 4-[(5-bromo-2-chloroanilino)methyl]benzonitrile is N#Cc1ccc(CNc2cc(Br)ccc2Cl)cc1.
What is the InChIKey of 4-[(5-bromo-2-chloroanilino)methyl]benzonitrile?
The InChIKey is DCCBIZUMPNZMLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10BrClN2/c15-12-5-6-13(16)14(7-12)18-9-11-3-1-10(8-17)2-4-11/h1-7,18H,9H2.
What are the key properties of 4-[(5-bromo-2-chloroanilino)methyl]benzonitrile?
4-[(5-bromo-2-chloroanilino)methyl]benzonitrile has a molecular weight of 321.61 g/mol, XLogP of 4.59, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-bromo-2-chloroanilino)methyl]benzonitrile is sourced from PubChem (CID 55130313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).