4-bromo-2-[(3-bromo-4-chlorophenyl)methylamino]benzonitrile

C14H9Br2ClN2 — CID 107797752

IUPAC4-bromo-2-[(3-bromo-4-chlorophenyl)methylamino]benzonitrile
SMILESN#Cc1ccc(Br)cc1NCc1ccc(Cl)c(Br)c1
InChIInChI=1S/C14H9Br2ClN2/c15-11-3-2-10(7-18)14(6-11)19-8-9-1-4-13(17)12(16)5-9/h1-6,19H,8H2
InChIKeyYKWAGTDKXBXORN-UHFFFAOYSA-N
MW400.50 g/mol
LogP5.35
Rot. Bonds3

About 4-bromo-2-[(3-bromo-4-chlorophenyl)methylamino]benzonitrile

4-bromo-2-[(3-bromo-4-chlorophenyl)methylamino]benzonitrile (PubChem CID 107797752) has the molecular formula C14H9Br2ClN2 and a molecular weight of 400.50 g/mol. Its IUPAC name is 4-bromo-2-[(3-bromo-4-chlorophenyl)methylamino]benzonitrile.

Molecular Properties

Compound Name4-bromo-2-[(3-bromo-4-chlorophenyl)methylamino]benzonitrile
PubChem CID107797752
Molecular FormulaC14H9Br2ClN2
Molecular Weight400.50 g/mol
Exact Mass397.88
IUPAC Name4-bromo-2-[(3-bromo-4-chlorophenyl)methylamino]benzonitrile
SMILESN#Cc1ccc(Br)cc1NCc1ccc(Cl)c(Br)c1
InChIInChI=1S/C14H9Br2ClN2/c15-11-3-2-10(7-18)14(6-11)19-8-9-1-4-13(17)12(16)5-9/h1-6,19H,8H2
InChIKeyYKWAGTDKXBXORN-UHFFFAOYSA-N
XLogP5.35
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.50
LogP ≤ 55.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-[(3-bromo-4-chlorophenyl)methylamino]-2-chlorobenzonitrile
CID 83235729
2-(benzylamino)-4-bromobenzonitrile
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4-bromo-2-[(4-methylsulfanylphenyl)methylamino]benzonitrile
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4-bromo-2-[(4-bromo-3-nitrophenyl)methylamino]benzonitrile
CID 107797243
4-[(5-bromo-2-chloroanilino)methyl]benzonitrile
CID 55130313
4-bromo-2-N-[(3-bromo-4-chlorophenyl)methyl]-1-N,1-N-dimethylbenzene-1,2-diamine
CID 83230493
4-bromo-2-[(2-chloro-4-methylphenyl)methylamino]benzonitrile
CID 107797851
4-bromo-2-[2-(4-chlorophenyl)ethylamino]benzonitrile
CID 114901513
3-bromo-N-(5-bromo-2-cyanophenyl)-4-chlorobenzenesulfonamide
CID 107798442
5-bromo-2-[(3-bromo-4-hydroxyphenyl)methylamino]benzonitrile
CID 82707996
5-[(2,5-dibromoanilino)methyl]-2-methoxybenzonitrile
CID 65341283
5-[(5-bromo-2-methoxyanilino)methyl]-2-methoxybenzonitrile
CID 65341007

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-[(3-bromo-4-chlorophenyl)methylamino]benzonitrile?
The IUPAC name of 4-bromo-2-[(3-bromo-4-chlorophenyl)methylamino]benzonitrile (CID 107797752) is 4-bromo-2-[(3-bromo-4-chlorophenyl)methylamino]benzonitrile.
What is the SMILES notation for 4-bromo-2-[(3-bromo-4-chlorophenyl)methylamino]benzonitrile?
The canonical SMILES for 4-bromo-2-[(3-bromo-4-chlorophenyl)methylamino]benzonitrile is N#Cc1ccc(Br)cc1NCc1ccc(Cl)c(Br)c1.
What is the InChIKey of 4-bromo-2-[(3-bromo-4-chlorophenyl)methylamino]benzonitrile?
The InChIKey is YKWAGTDKXBXORN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9Br2ClN2/c15-11-3-2-10(7-18)14(6-11)19-8-9-1-4-13(17)12(16)5-9/h1-6,19H,8H2.
What are the key properties of 4-bromo-2-[(3-bromo-4-chlorophenyl)methylamino]benzonitrile?
4-bromo-2-[(3-bromo-4-chlorophenyl)methylamino]benzonitrile has a molecular weight of 400.50 g/mol, XLogP of 5.35, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-[(3-bromo-4-chlorophenyl)methylamino]benzonitrile is sourced from PubChem (CID 107797752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).