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

C13H9F3N4 — CID 115910965

IUPAC2-[(3-amino-4-pyridinyl)amino]-5-(trifluoromethyl)benzonitrile
SMILESN#Cc1cc(C(F)(F)F)ccc1Nc1ccncc1N
InChIInChI=1S/C13H9F3N4/c14-13(15,16)9-1-2-11(8(5-9)6-17)20-12-3-4-19-7-10(12)18/h1-5,7H,18H2,(H,19,20)
InChIKeyNWLVFQAXRLRXED-UHFFFAOYSA-N
MW278.24 g/mol
LogP3.30
Rot. Bonds2

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

2-[(3-amino-4-pyridinyl)amino]-5-(trifluoromethyl)benzonitrile (PubChem CID 115910965) has the molecular formula C13H9F3N4 and a molecular weight of 278.24 g/mol. Its IUPAC name is 2-[(3-amino-4-pyridinyl)amino]-5-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name2-[(3-amino-4-pyridinyl)amino]-5-(trifluoromethyl)benzonitrile
PubChem CID115910965
Molecular FormulaC13H9F3N4
Molecular Weight278.24 g/mol
Exact Mass278.08
IUPAC Name2-[(3-amino-4-pyridinyl)amino]-5-(trifluoromethyl)benzonitrile
SMILESN#Cc1cc(C(F)(F)F)ccc1Nc1ccncc1N
InChIInChI=1S/C13H9F3N4/c14-13(15,16)9-1-2-11(8(5-9)6-17)20-12-3-4-19-7-10(12)18/h1-5,7H,18H2,(H,19,20)
InChIKeyNWLVFQAXRLRXED-UHFFFAOYSA-N
XLogP3.30
TPSA74.73 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.24
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(3-bromo-4-pyridinyl)amino]-5-(trifluoromethyl)benzonitrile
CID 104778612
2-(2-amino-4-methylanilino)-5-(trifluoromethyl)benzonitrile
CID 115910953
2-(2-amino-5-bromoanilino)-5-(trifluoromethyl)benzonitrile
CID 115910960
2-(4-amino-2-iodoanilino)-5-(trifluoromethyl)benzonitrile
CID 115910956
2-[(5-amino-3-bromo-2-pyridinyl)amino]-5-(trifluoromethyl)benzonitrile
CID 115910961
2-(2,5-dimethylanilino)-5-(trifluoromethyl)benzonitrile
CID 43153539
2-(5-bromo-2-fluoroanilino)-5-(trifluoromethyl)benzonitrile
CID 43555845
2-(2,6-dimethylanilino)-5-(trifluoromethyl)benzonitrile
CID 43331086
2-(2,6-dichloroanilino)-5-(trifluoromethyl)benzonitrile
CID 65467469
2-(2-methoxyanilino)-5-(trifluoromethyl)benzonitrile
CID 43331039
2-[(5-bromo-1,3,4-thiadiazol-2-yl)amino]-5-(trifluoromethyl)benzonitrile
CID 112556246
2-(1,3-oxazol-5-ylmethylamino)-5-(trifluoromethyl)benzonitrile
CID 112556069

Frequently Asked Questions

What is the IUPAC name of 2-[(3-amino-4-pyridinyl)amino]-5-(trifluoromethyl)benzonitrile?
The IUPAC name of 2-[(3-amino-4-pyridinyl)amino]-5-(trifluoromethyl)benzonitrile (CID 115910965) is 2-[(3-amino-4-pyridinyl)amino]-5-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 2-[(3-amino-4-pyridinyl)amino]-5-(trifluoromethyl)benzonitrile?
The canonical SMILES for 2-[(3-amino-4-pyridinyl)amino]-5-(trifluoromethyl)benzonitrile is N#Cc1cc(C(F)(F)F)ccc1Nc1ccncc1N.
What is the InChIKey of 2-[(3-amino-4-pyridinyl)amino]-5-(trifluoromethyl)benzonitrile?
The InChIKey is NWLVFQAXRLRXED-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9F3N4/c14-13(15,16)9-1-2-11(8(5-9)6-17)20-12-3-4-19-7-10(12)18/h1-5,7H,18H2,(H,19,20).
What are the key properties of 2-[(3-amino-4-pyridinyl)amino]-5-(trifluoromethyl)benzonitrile?
2-[(3-amino-4-pyridinyl)amino]-5-(trifluoromethyl)benzonitrile has a molecular weight of 278.24 g/mol, XLogP of 3.30, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-amino-4-pyridinyl)amino]-5-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 115910965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).