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

C13H7BrF3N3 — CID 104778612

IUPAC2-[(3-bromo-4-pyridinyl)amino]-5-(trifluoromethyl)benzonitrile
SMILESN#Cc1cc(C(F)(F)F)ccc1Nc1ccncc1Br
InChIInChI=1S/C13H7BrF3N3/c14-10-7-19-4-3-12(10)20-11-2-1-9(13(15,16)17)5-8(11)6-18/h1-5,7H,(H,19,20)
InChIKeyYQWSFTQVJZYDAA-UHFFFAOYSA-N
MW342.12 g/mol
LogP4.48
Rot. Bonds2

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

2-[(3-bromo-4-pyridinyl)amino]-5-(trifluoromethyl)benzonitrile (PubChem CID 104778612) has the molecular formula C13H7BrF3N3 and a molecular weight of 342.12 g/mol. Its IUPAC name is 2-[(3-bromo-4-pyridinyl)amino]-5-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name2-[(3-bromo-4-pyridinyl)amino]-5-(trifluoromethyl)benzonitrile
PubChem CID104778612
Molecular FormulaC13H7BrF3N3
Molecular Weight342.12 g/mol
Exact Mass340.98
IUPAC Name2-[(3-bromo-4-pyridinyl)amino]-5-(trifluoromethyl)benzonitrile
SMILESN#Cc1cc(C(F)(F)F)ccc1Nc1ccncc1Br
InChIInChI=1S/C13H7BrF3N3/c14-10-7-19-4-3-12(10)20-11-2-1-9(13(15,16)17)5-8(11)6-18/h1-5,7H,(H,19,20)
InChIKeyYQWSFTQVJZYDAA-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-amino-4-pyridinyl)amino]-5-(trifluoromethyl)benzonitrile
CID 115910965
4-[(3-bromo-4-pyridinyl)amino]-2-(trifluoromethyl)benzonitrile
CID 104778505
2-[(5-amino-3-bromo-2-pyridinyl)amino]-5-(trifluoromethyl)benzonitrile
CID 115910961
2-(4-bromo-3-fluoroanilino)-5-(trifluoromethyl)benzonitrile
CID 65436552
2-(5-bromo-2-fluoroanilino)-5-(trifluoromethyl)benzonitrile
CID 43555845
2-(2-amino-5-bromoanilino)-5-(trifluoromethyl)benzonitrile
CID 115910960
2-[(5-bromo-1,3,4-thiadiazol-2-yl)amino]-5-(trifluoromethyl)benzonitrile
CID 112556246
2-(2,5-dimethylanilino)-5-(trifluoromethyl)benzonitrile
CID 43153539
2-(2-amino-4-methylanilino)-5-(trifluoromethyl)benzonitrile
CID 115910953
2-(4-amino-2-iodoanilino)-5-(trifluoromethyl)benzonitrile
CID 115910956
2-(2,6-dichloroanilino)-5-(trifluoromethyl)benzonitrile
CID 65467469
2-(2,6-dimethylanilino)-5-(trifluoromethyl)benzonitrile
CID 43331086

Frequently Asked Questions

What is the IUPAC name of 2-[(3-bromo-4-pyridinyl)amino]-5-(trifluoromethyl)benzonitrile?
The IUPAC name of 2-[(3-bromo-4-pyridinyl)amino]-5-(trifluoromethyl)benzonitrile (CID 104778612) is 2-[(3-bromo-4-pyridinyl)amino]-5-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 2-[(3-bromo-4-pyridinyl)amino]-5-(trifluoromethyl)benzonitrile?
The canonical SMILES for 2-[(3-bromo-4-pyridinyl)amino]-5-(trifluoromethyl)benzonitrile is N#Cc1cc(C(F)(F)F)ccc1Nc1ccncc1Br.
What is the InChIKey of 2-[(3-bromo-4-pyridinyl)amino]-5-(trifluoromethyl)benzonitrile?
The InChIKey is YQWSFTQVJZYDAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7BrF3N3/c14-10-7-19-4-3-12(10)20-11-2-1-9(13(15,16)17)5-8(11)6-18/h1-5,7H,(H,19,20).
What are the key properties of 2-[(3-bromo-4-pyridinyl)amino]-5-(trifluoromethyl)benzonitrile?
2-[(3-bromo-4-pyridinyl)amino]-5-(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 2-[(3-bromo-4-pyridinyl)amino]-5-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 104778612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).