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

C13H7BrF3N3 — CID 104778505

IUPAC4-[(3-bromo-4-pyridinyl)amino]-2-(trifluoromethyl)benzonitrile
SMILESN#Cc1ccc(Nc2ccncc2Br)cc1C(F)(F)F
InChIInChI=1S/C13H7BrF3N3/c14-11-7-19-4-3-12(11)20-9-2-1-8(6-18)10(5-9)13(15,16)17/h1-5,7H,(H,19,20)
InChIKeySFVNUWNSVPOAOS-UHFFFAOYSA-N
MW342.12 g/mol
LogP4.48
Rot. Bonds2

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

4-[(3-bromo-4-pyridinyl)amino]-2-(trifluoromethyl)benzonitrile (PubChem CID 104778505) has the molecular formula C13H7BrF3N3 and a molecular weight of 342.12 g/mol. Its IUPAC name is 4-[(3-bromo-4-pyridinyl)amino]-2-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name4-[(3-bromo-4-pyridinyl)amino]-2-(trifluoromethyl)benzonitrile
PubChem CID104778505
Molecular FormulaC13H7BrF3N3
Molecular Weight342.12 g/mol
Exact Mass340.98
IUPAC Name4-[(3-bromo-4-pyridinyl)amino]-2-(trifluoromethyl)benzonitrile
SMILESN#Cc1ccc(Nc2ccncc2Br)cc1C(F)(F)F
InChIInChI=1S/C13H7BrF3N3/c14-11-7-19-4-3-12(11)20-9-2-1-8(6-18)10(5-9)13(15,16)17/h1-5,7H,(H,19,20)
InChIKeySFVNUWNSVPOAOS-UHFFFAOYSA-N
XLogP4.48
TPSA48.71 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.12
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(3-bromo-4-pyridinyl)amino]-5-(trifluoromethyl)benzonitrile
CID 104778612
4-[(5-bromo-2-pyridinyl)amino]-2-(trifluoromethyl)benzonitrile
CID 65484365
4-[(3-bromo-5-chloro-2-pyridinyl)amino]-2-(trifluoromethyl)benzonitrile
CID 114837184
3-[(3-bromo-4-pyridinyl)amino]benzonitrile
CID 104777953
4-(3-bromoanilino)-2-(trifluoromethyl)benzonitrile
CID 43138526
4-(3,5-dimethylanilino)-2-(trifluoromethyl)benzonitrile
CID 43320662
4-[(2-methyl-2-pyridin-3-ylpropyl)amino]-2-(trifluoromethyl)benzonitrile
CID 166339847
4-(2-chloro-5-fluoroanilino)-2-(trifluoromethyl)benzonitrile
CID 107528654
4-[4-bromo-3-(trifluoromethyl)anilino]pyridine-3-carboxylic acid
CID 81244664
4-[(5-iodopyrimidin-4-yl)amino]-2-(trifluoromethyl)benzonitrile
CID 66319093
4-(hydroxyamino)-2-(trifluoromethyl)benzonitrile
CID 59235207
4-(5-chloro-2-methylanilino)-2-(trifluoromethyl)benzonitrile
CID 43320684

Frequently Asked Questions

What is the IUPAC name of 4-[(3-bromo-4-pyridinyl)amino]-2-(trifluoromethyl)benzonitrile?
The IUPAC name of 4-[(3-bromo-4-pyridinyl)amino]-2-(trifluoromethyl)benzonitrile (CID 104778505) is 4-[(3-bromo-4-pyridinyl)amino]-2-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 4-[(3-bromo-4-pyridinyl)amino]-2-(trifluoromethyl)benzonitrile?
The canonical SMILES for 4-[(3-bromo-4-pyridinyl)amino]-2-(trifluoromethyl)benzonitrile is N#Cc1ccc(Nc2ccncc2Br)cc1C(F)(F)F.
What is the InChIKey of 4-[(3-bromo-4-pyridinyl)amino]-2-(trifluoromethyl)benzonitrile?
The InChIKey is SFVNUWNSVPOAOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7BrF3N3/c14-11-7-19-4-3-12(11)20-9-2-1-8(6-18)10(5-9)13(15,16)17/h1-5,7H,(H,19,20).
What are the key properties of 4-[(3-bromo-4-pyridinyl)amino]-2-(trifluoromethyl)benzonitrile?
4-[(3-bromo-4-pyridinyl)amino]-2-(trifluoromethyl)benzonitrile has a molecular weight of 342.12 g/mol, XLogP of 4.48, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-bromo-4-pyridinyl)amino]-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 104778505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).