3-bromo-4-[[6-chloro-4-(trifluoromethyl)-2-pyridinyl]amino]benzonitrile

C13H6BrClF3N3 — CID 107792440

IUPAC3-bromo-4-[[6-chloro-4-(trifluoromethyl)-2-pyridinyl]amino]benzonitrile
SMILESN#Cc1ccc(Nc2cc(C(F)(F)F)cc(Cl)n2)c(Br)c1
InChIInChI=1S/C13H6BrClF3N3/c14-9-3-7(6-19)1-2-10(9)20-12-5-8(13(16,17)18)4-11(15)21-12/h1-5H,(H,20,21)
InChIKeyOXLXBMBFCJURMM-UHFFFAOYSA-N
MW376.56 g/mol
LogP5.13
Rot. Bonds2

About 3-bromo-4-[[6-chloro-4-(trifluoromethyl)-2-pyridinyl]amino]benzonitrile

3-bromo-4-[[6-chloro-4-(trifluoromethyl)-2-pyridinyl]amino]benzonitrile (PubChem CID 107792440) has the molecular formula C13H6BrClF3N3 and a molecular weight of 376.56 g/mol. Its IUPAC name is 3-bromo-4-[[6-chloro-4-(trifluoromethyl)-2-pyridinyl]amino]benzonitrile.

Molecular Properties

Compound Name3-bromo-4-[[6-chloro-4-(trifluoromethyl)-2-pyridinyl]amino]benzonitrile
PubChem CID107792440
Molecular FormulaC13H6BrClF3N3
Molecular Weight376.56 g/mol
Exact Mass374.94
IUPAC Name3-bromo-4-[[6-chloro-4-(trifluoromethyl)-2-pyridinyl]amino]benzonitrile
SMILESN#Cc1ccc(Nc2cc(C(F)(F)F)cc(Cl)n2)c(Br)c1
InChIInChI=1S/C13H6BrClF3N3/c14-9-3-7(6-19)1-2-10(9)20-12-5-8(13(16,17)18)4-11(15)21-12/h1-5H,(H,20,21)
InChIKeyOXLXBMBFCJURMM-UHFFFAOYSA-N
XLogP5.13
TPSA48.71 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.56
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

N-(4-bromophenyl)-N'-[6-chloro-4-(trifluoromethyl)-2-pyridyl]urea
CID 2781470
2-(4-Chloroanilino)-6-(trifluoromethyl)pyridine-3-carbonitrile
CID 58873261
(6-Chloro-4-methyl-pyridin-2-yl)-(4-trifluoromethyl-phenyl)-amine
CID 59161720
2-(4-Bromoanilino)-6-(trifluoromethyl)pyridine-3-carbonitrile
CID 79869473
2-(2-Chloroanilino)-6-(trifluoromethyl)pyridine-3-carbonitrile
CID 79869678
4-[(6-Chloro-3-fluoro-2-pyridinyl)amino]benzonitrile
CID 90134112
3-[4-[(6-Chloro-3-fluoro-2-pyridinyl)amino]phenyl]prop-2-enenitrile
CID 90134123
(E)-3-[4-[(6-chloro-3-fluoro-2-pyridinyl)amino]phenyl]prop-2-enenitrile
CID 144623127
3-bromo-N-(4-chlorophenyl)-6-(trifluoromethyl)pyridin-2-amine
CID 164562753
3-bromo-N-(2-chloro-3-methylphenyl)-6-(trifluoromethyl)pyridin-2-amine
CID 164562768
3-[[3-Bromo-6-(trifluoromethyl)-2-pyridinyl]amino]-2-chlorobenzonitrile
CID 164562770
3-[[3-Bromo-6-(trifluoromethyl)-2-pyridinyl]amino]benzonitrile
CID 164562778

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-[[6-chloro-4-(trifluoromethyl)-2-pyridinyl]amino]benzonitrile?
The IUPAC name of 3-bromo-4-[[6-chloro-4-(trifluoromethyl)-2-pyridinyl]amino]benzonitrile (CID 107792440) is 3-bromo-4-[[6-chloro-4-(trifluoromethyl)-2-pyridinyl]amino]benzonitrile.
What is the SMILES notation for 3-bromo-4-[[6-chloro-4-(trifluoromethyl)-2-pyridinyl]amino]benzonitrile?
The canonical SMILES for 3-bromo-4-[[6-chloro-4-(trifluoromethyl)-2-pyridinyl]amino]benzonitrile is N#Cc1ccc(Nc2cc(C(F)(F)F)cc(Cl)n2)c(Br)c1.
What is the InChIKey of 3-bromo-4-[[6-chloro-4-(trifluoromethyl)-2-pyridinyl]amino]benzonitrile?
The InChIKey is OXLXBMBFCJURMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H6BrClF3N3/c14-9-3-7(6-19)1-2-10(9)20-12-5-8(13(16,17)18)4-11(15)21-12/h1-5H,(H,20,21).
What are the key properties of 3-bromo-4-[[6-chloro-4-(trifluoromethyl)-2-pyridinyl]amino]benzonitrile?
3-bromo-4-[[6-chloro-4-(trifluoromethyl)-2-pyridinyl]amino]benzonitrile has a molecular weight of 376.56 g/mol, XLogP of 5.13, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-[[6-chloro-4-(trifluoromethyl)-2-pyridinyl]amino]benzonitrile is sourced from PubChem (CID 107792440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).