4-[(3-bromo-5-chloro-2-pyridinyl)amino]-2-(trifluoromethyl)benzonitrile

C13H6BrClF3N3 — CID 114837184

IUPAC4-[(3-bromo-5-chloro-2-pyridinyl)amino]-2-(trifluoromethyl)benzonitrile
SMILESN#Cc1ccc(Nc2ncc(Cl)cc2Br)cc1C(F)(F)F
InChIInChI=1S/C13H6BrClF3N3/c14-11-3-8(15)6-20-12(11)21-9-2-1-7(5-19)10(4-9)13(16,17)18/h1-4,6H,(H,20,21)
InChIKeyIPFPKCKZWWULGL-UHFFFAOYSA-N
MW376.56 g/mol
LogP5.13
Rot. Bonds2

About 4-[(3-bromo-5-chloro-2-pyridinyl)amino]-2-(trifluoromethyl)benzonitrile

4-[(3-bromo-5-chloro-2-pyridinyl)amino]-2-(trifluoromethyl)benzonitrile (PubChem CID 114837184) has the molecular formula C13H6BrClF3N3 and a molecular weight of 376.56 g/mol. Its IUPAC name is 4-[(3-bromo-5-chloro-2-pyridinyl)amino]-2-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name4-[(3-bromo-5-chloro-2-pyridinyl)amino]-2-(trifluoromethyl)benzonitrile
PubChem CID114837184
Molecular FormulaC13H6BrClF3N3
Molecular Weight376.56 g/mol
Exact Mass374.94
IUPAC Name4-[(3-bromo-5-chloro-2-pyridinyl)amino]-2-(trifluoromethyl)benzonitrile
SMILESN#Cc1ccc(Nc2ncc(Cl)cc2Br)cc1C(F)(F)F
InChIInChI=1S/C13H6BrClF3N3/c14-11-3-8(15)6-20-12(11)21-9-2-1-7(5-19)10(4-9)13(16,17)18/h1-4,6H,(H,20,21)
InChIKeyIPFPKCKZWWULGL-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

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Related Compounds

4-[(5-bromo-2-pyridinyl)amino]-2-(trifluoromethyl)benzonitrile
CID 65484365
4-[(3-bromo-4-pyridinyl)amino]-2-(trifluoromethyl)benzonitrile
CID 104778505
4-(3,5-dimethylanilino)-2-(trifluoromethyl)benzonitrile
CID 43320662
4-[(5-iodopyrimidin-4-yl)amino]-2-(trifluoromethyl)benzonitrile
CID 66319093
4-[(5-chloro-6-oxo-1H-pyrimidin-4-yl)amino]-2-(trifluoromethyl)benzonitrile
CID 136971361
4-(3-bromoanilino)-2-(trifluoromethyl)benzonitrile
CID 43138526
3-bromo-N-[4-fluoro-3-(trifluoromethyl)phenyl]-5-methylpyridin-2-amine
CID 105367742
4-(hydroxyamino)-2-(trifluoromethyl)benzonitrile
CID 59235207
4-(5-chloro-2-methylanilino)-2-(trifluoromethyl)benzonitrile
CID 43320684
4-[(6-chloro-2-pyridinyl)amino]-2-(trifluoromethyl)benzonitrile
CID 65485739
3-bromo-5-chloro-N-(3-chloro-4-methylphenyl)pyridin-2-amine
CID 114836581
3-bromo-5-chloro-N-(3,5-difluorophenyl)pyridin-2-amine
CID 114836633

Frequently Asked Questions

What is the IUPAC name of 4-[(3-bromo-5-chloro-2-pyridinyl)amino]-2-(trifluoromethyl)benzonitrile?
The IUPAC name of 4-[(3-bromo-5-chloro-2-pyridinyl)amino]-2-(trifluoromethyl)benzonitrile (CID 114837184) is 4-[(3-bromo-5-chloro-2-pyridinyl)amino]-2-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 4-[(3-bromo-5-chloro-2-pyridinyl)amino]-2-(trifluoromethyl)benzonitrile?
The canonical SMILES for 4-[(3-bromo-5-chloro-2-pyridinyl)amino]-2-(trifluoromethyl)benzonitrile is N#Cc1ccc(Nc2ncc(Cl)cc2Br)cc1C(F)(F)F.
What is the InChIKey of 4-[(3-bromo-5-chloro-2-pyridinyl)amino]-2-(trifluoromethyl)benzonitrile?
The InChIKey is IPFPKCKZWWULGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H6BrClF3N3/c14-11-3-8(15)6-20-12(11)21-9-2-1-7(5-19)10(4-9)13(16,17)18/h1-4,6H,(H,20,21).
What are the key properties of 4-[(3-bromo-5-chloro-2-pyridinyl)amino]-2-(trifluoromethyl)benzonitrile?
4-[(3-bromo-5-chloro-2-pyridinyl)amino]-2-(trifluoromethyl)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 4-[(3-bromo-5-chloro-2-pyridinyl)amino]-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 114837184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).