4-[(3-bromo-5-methyl-2-pyridinyl)amino]-3-fluorobenzonitrile

C13H9BrFN3 — CID 105368036

IUPAC4-[(3-bromo-5-methyl-2-pyridinyl)amino]-3-fluorobenzonitrile
SMILESCc1cnc(Nc2ccc(C#N)cc2F)c(Br)c1
InChIInChI=1S/C13H9BrFN3/c1-8-4-10(14)13(17-7-8)18-12-3-2-9(6-16)5-11(12)15/h2-5,7H,1H3,(H,17,18)
InChIKeySMPFWOFKUIJFAV-UHFFFAOYSA-N
MW306.14 g/mol
LogP3.91
Rot. Bonds2

About 4-[(3-bromo-5-methyl-2-pyridinyl)amino]-3-fluorobenzonitrile

4-[(3-bromo-5-methyl-2-pyridinyl)amino]-3-fluorobenzonitrile (PubChem CID 105368036) has the molecular formula C13H9BrFN3 and a molecular weight of 306.14 g/mol. Its IUPAC name is 4-[(3-bromo-5-methyl-2-pyridinyl)amino]-3-fluorobenzonitrile.

Molecular Properties

Compound Name4-[(3-bromo-5-methyl-2-pyridinyl)amino]-3-fluorobenzonitrile
PubChem CID105368036
Molecular FormulaC13H9BrFN3
Molecular Weight306.14 g/mol
Exact Mass305.00
IUPAC Name4-[(3-bromo-5-methyl-2-pyridinyl)amino]-3-fluorobenzonitrile
SMILESCc1cnc(Nc2ccc(C#N)cc2F)c(Br)c1
InChIInChI=1S/C13H9BrFN3/c1-8-4-10(14)13(17-7-8)18-12-3-2-9(6-16)5-11(12)15/h2-5,7H,1H3,(H,17,18)
InChIKeySMPFWOFKUIJFAV-UHFFFAOYSA-N
XLogP3.91
TPSA48.71 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.14
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-bromo-N-(3,4-difluorophenyl)-5-methylpyridin-2-amine
CID 105367615
2-N-(4-bromo-2-fluorophenyl)-5-methylpyridine-2,3-diamine
CID 66278195
5-bromo-6-(5-chloro-2-methylanilino)pyridine-3-carbonitrile
CID 84605251
4-(2,2-dimethylhydrazinyl)-3-fluorobenzonitrile
CID 83015429
3-fluoro-4-(methylamino)benzonitrile
CID 21029569
3-fluoro-4-(3-fluoro-4-methylanilino)benzonitrile
CID 43657209
3-bromo-N-(2-chloro-4-iodophenyl)-5-methylpyridin-2-amine
CID 107607834
3-bromo-4-[(5-fluoro-2-hydrazinylpyrimidin-4-yl)amino]benzonitrile
CID 114002302
4-(4-bromo-3-methoxyanilino)-3-fluorobenzonitrile
CID 82867653
3-chloro-4-(2-fluoro-4-methylanilino)benzonitrile
CID 63512256
3-bromo-N-(2-chloro-6-fluorophenyl)-5-methylpyridin-2-amine
CID 105368107
4-[(3-amino-5-bromo-2-pyridinyl)amino]-3-bromobenzonitrile
CID 107787260

Frequently Asked Questions

What is the IUPAC name of 4-[(3-bromo-5-methyl-2-pyridinyl)amino]-3-fluorobenzonitrile?
The IUPAC name of 4-[(3-bromo-5-methyl-2-pyridinyl)amino]-3-fluorobenzonitrile (CID 105368036) is 4-[(3-bromo-5-methyl-2-pyridinyl)amino]-3-fluorobenzonitrile.
What is the SMILES notation for 4-[(3-bromo-5-methyl-2-pyridinyl)amino]-3-fluorobenzonitrile?
The canonical SMILES for 4-[(3-bromo-5-methyl-2-pyridinyl)amino]-3-fluorobenzonitrile is Cc1cnc(Nc2ccc(C#N)cc2F)c(Br)c1.
What is the InChIKey of 4-[(3-bromo-5-methyl-2-pyridinyl)amino]-3-fluorobenzonitrile?
The InChIKey is SMPFWOFKUIJFAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9BrFN3/c1-8-4-10(14)13(17-7-8)18-12-3-2-9(6-16)5-11(12)15/h2-5,7H,1H3,(H,17,18).
What are the key properties of 4-[(3-bromo-5-methyl-2-pyridinyl)amino]-3-fluorobenzonitrile?
4-[(3-bromo-5-methyl-2-pyridinyl)amino]-3-fluorobenzonitrile has a molecular weight of 306.14 g/mol, XLogP of 3.91, 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-methyl-2-pyridinyl)amino]-3-fluorobenzonitrile is sourced from PubChem (CID 105368036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).