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

C13H8BrF3N4 — CID 115910961

IUPAC2-[(5-amino-3-bromo-2-pyridinyl)amino]-5-(trifluoromethyl)benzonitrile
SMILESN#Cc1cc(C(F)(F)F)ccc1Nc1ncc(N)cc1Br
InChIInChI=1S/C13H8BrF3N4/c14-10-4-9(19)6-20-12(10)21-11-2-1-8(13(15,16)17)3-7(11)5-18/h1-4,6H,19H2,(H,20,21)
InChIKeyGELUBQYXEYQHJO-UHFFFAOYSA-N
MW357.13 g/mol
LogP4.06
Rot. Bonds2

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

2-[(5-amino-3-bromo-2-pyridinyl)amino]-5-(trifluoromethyl)benzonitrile (PubChem CID 115910961) has the molecular formula C13H8BrF3N4 and a molecular weight of 357.13 g/mol. Its IUPAC name is 2-[(5-amino-3-bromo-2-pyridinyl)amino]-5-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name2-[(5-amino-3-bromo-2-pyridinyl)amino]-5-(trifluoromethyl)benzonitrile
PubChem CID115910961
Molecular FormulaC13H8BrF3N4
Molecular Weight357.13 g/mol
Exact Mass355.99
IUPAC Name2-[(5-amino-3-bromo-2-pyridinyl)amino]-5-(trifluoromethyl)benzonitrile
SMILESN#Cc1cc(C(F)(F)F)ccc1Nc1ncc(N)cc1Br
InChIInChI=1S/C13H8BrF3N4/c14-10-4-9(19)6-20-12(10)21-11-2-1-8(13(15,16)17)3-7(11)5-18/h1-4,6H,19H2,(H,20,21)
InChIKeyGELUBQYXEYQHJO-UHFFFAOYSA-N
XLogP4.06
TPSA74.73 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.13
LogP ≤ 54.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-amino-2-[2-chloro-4-(trifluoromethyl)anilino]pyridine-3-carbonitrile
CID 63668446
3-bromo-2-N-[4-(trifluoromethyl)phenyl]pyridine-2,5-diamine
CID 79532026
2-[(3-bromo-4-pyridinyl)amino]-5-(trifluoromethyl)benzonitrile
CID 104778612
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-[(3-amino-4-pyridinyl)amino]-5-(trifluoromethyl)benzonitrile
CID 115910965
2-(4-amino-2-iodoanilino)-5-(trifluoromethyl)benzonitrile
CID 115910956
2-(4-bromo-3-fluoroanilino)-5-(trifluoromethyl)benzonitrile
CID 65436552
5-amino-2-(2,4-dibromoanilino)pyridine-3-carbonitrile
CID 54952819
2-(2-amino-4-methylanilino)-5-(trifluoromethyl)benzonitrile
CID 115910953
2-(5-bromo-2-fluoroanilino)-5-(trifluoromethyl)benzonitrile
CID 43555845
5-amino-2-(2-cyano-4-fluoroanilino)pyridine-3-carboxamide
CID 82012776

Frequently Asked Questions

What is the IUPAC name of 2-[(5-amino-3-bromo-2-pyridinyl)amino]-5-(trifluoromethyl)benzonitrile?
The IUPAC name of 2-[(5-amino-3-bromo-2-pyridinyl)amino]-5-(trifluoromethyl)benzonitrile (CID 115910961) is 2-[(5-amino-3-bromo-2-pyridinyl)amino]-5-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 2-[(5-amino-3-bromo-2-pyridinyl)amino]-5-(trifluoromethyl)benzonitrile?
The canonical SMILES for 2-[(5-amino-3-bromo-2-pyridinyl)amino]-5-(trifluoromethyl)benzonitrile is N#Cc1cc(C(F)(F)F)ccc1Nc1ncc(N)cc1Br.
What is the InChIKey of 2-[(5-amino-3-bromo-2-pyridinyl)amino]-5-(trifluoromethyl)benzonitrile?
The InChIKey is GELUBQYXEYQHJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8BrF3N4/c14-10-4-9(19)6-20-12(10)21-11-2-1-8(13(15,16)17)3-7(11)5-18/h1-4,6H,19H2,(H,20,21).
What are the key properties of 2-[(5-amino-3-bromo-2-pyridinyl)amino]-5-(trifluoromethyl)benzonitrile?
2-[(5-amino-3-bromo-2-pyridinyl)amino]-5-(trifluoromethyl)benzonitrile has a molecular weight of 357.13 g/mol, XLogP of 4.06, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-amino-3-bromo-2-pyridinyl)amino]-5-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 115910961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).