3-[(2,4,6-tribromoanilino)methyl]benzonitrile

C14H9Br3N2 — CID 28991857

IUPAC3-[(2,4,6-tribromoanilino)methyl]benzonitrile
SMILESN#Cc1cccc(CNc2c(Br)cc(Br)cc2Br)c1
InChIInChI=1S/C14H9Br3N2/c15-11-5-12(16)14(13(17)6-11)19-8-10-3-1-2-9(4-10)7-18/h1-6,19H,8H2
InChIKeyTUFCKWFCAKHMKN-UHFFFAOYSA-N
MW444.95 g/mol
LogP5.46
Rot. Bonds3

About 3-[(2,4,6-tribromoanilino)methyl]benzonitrile

3-[(2,4,6-tribromoanilino)methyl]benzonitrile (PubChem CID 28991857) has the molecular formula C14H9Br3N2 and a molecular weight of 444.95 g/mol. Its IUPAC name is 3-[(2,4,6-tribromoanilino)methyl]benzonitrile.

Molecular Properties

Compound Name3-[(2,4,6-tribromoanilino)methyl]benzonitrile
PubChem CID28991857
Molecular FormulaC14H9Br3N2
Molecular Weight444.95 g/mol
Exact Mass441.83
IUPAC Name3-[(2,4,6-tribromoanilino)methyl]benzonitrile
SMILESN#Cc1cccc(CNc2c(Br)cc(Br)cc2Br)c1
InChIInChI=1S/C14H9Br3N2/c15-11-5-12(16)14(13(17)6-11)19-8-10-3-1-2-9(4-10)7-18/h1-6,19H,8H2
InChIKeyTUFCKWFCAKHMKN-UHFFFAOYSA-N
XLogP5.46
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.95
LogP ≤ 55.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2,4,6-tribromo-N-[(3-methylphenyl)methyl]aniline
CID 28991909
5-bromo-2-[(3-cyanophenyl)methylamino]benzonitrile
CID 82708745
3-[(3-bromo-2-methylanilino)methyl]benzonitrile
CID 103731134
3-[(5-bromo-2-methylanilino)methyl]benzonitrile
CID 43729513
4-fluoro-3-[(2,4,6-tribromoanilino)methyl]benzonitrile
CID 28992070
4-[(3-bromophenyl)methylamino]-3,5-difluorobenzonitrile
CID 78988328
3-[2-(4-bromophenyl)ethyl]benzonitrile
CID 71384938
3-[(3-bromo-4-methoxyanilino)methyl]benzonitrile
CID 63999071
3-[[(5-bromo-6-chloro-3-pyridinyl)amino]methyl]benzonitrile
CID 113353612
3-[[4-bromo-2-(trifluoromethyl)anilino]methyl]benzonitrile
CID 60792859
3-[(4-bromo-3-methoxyanilino)methyl]benzonitrile
CID 79478848
3-[[(5-bromo-4-methyl-2-pyridinyl)amino]methyl]benzonitrile
CID 113352961

Frequently Asked Questions

What is the IUPAC name of 3-[(2,4,6-tribromoanilino)methyl]benzonitrile?
The IUPAC name of 3-[(2,4,6-tribromoanilino)methyl]benzonitrile (CID 28991857) is 3-[(2,4,6-tribromoanilino)methyl]benzonitrile.
What is the SMILES notation for 3-[(2,4,6-tribromoanilino)methyl]benzonitrile?
The canonical SMILES for 3-[(2,4,6-tribromoanilino)methyl]benzonitrile is N#Cc1cccc(CNc2c(Br)cc(Br)cc2Br)c1.
What is the InChIKey of 3-[(2,4,6-tribromoanilino)methyl]benzonitrile?
The InChIKey is TUFCKWFCAKHMKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9Br3N2/c15-11-5-12(16)14(13(17)6-11)19-8-10-3-1-2-9(4-10)7-18/h1-6,19H,8H2.
What are the key properties of 3-[(2,4,6-tribromoanilino)methyl]benzonitrile?
3-[(2,4,6-tribromoanilino)methyl]benzonitrile has a molecular weight of 444.95 g/mol, XLogP of 5.46, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,4,6-tribromoanilino)methyl]benzonitrile is sourced from PubChem (CID 28991857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).