3-bromo-4-[(5-fluoro-3-pyridinyl)methylamino]benzonitrile

C13H9BrFN3 — CID 114084298

IUPAC3-bromo-4-[(5-fluoro-3-pyridinyl)methylamino]benzonitrile
SMILESN#Cc1ccc(NCc2cncc(F)c2)c(Br)c1
InChIInChI=1S/C13H9BrFN3/c14-12-4-9(5-16)1-2-13(12)18-7-10-3-11(15)8-17-6-10/h1-4,6,8,18H,7H2
InChIKeyWAPWMWWEPBTHPB-UHFFFAOYSA-N
MW306.14 g/mol
LogP3.47
Rot. Bonds3

About 3-bromo-4-[(5-fluoro-3-pyridinyl)methylamino]benzonitrile

3-bromo-4-[(5-fluoro-3-pyridinyl)methylamino]benzonitrile (PubChem CID 114084298) has the molecular formula C13H9BrFN3 and a molecular weight of 306.14 g/mol. Its IUPAC name is 3-bromo-4-[(5-fluoro-3-pyridinyl)methylamino]benzonitrile.

Molecular Properties

Compound Name3-bromo-4-[(5-fluoro-3-pyridinyl)methylamino]benzonitrile
PubChem CID114084298
Molecular FormulaC13H9BrFN3
Molecular Weight306.14 g/mol
Exact Mass305.00
IUPAC Name3-bromo-4-[(5-fluoro-3-pyridinyl)methylamino]benzonitrile
SMILESN#Cc1ccc(NCc2cncc(F)c2)c(Br)c1
InChIInChI=1S/C13H9BrFN3/c14-12-4-9(5-16)1-2-13(12)18-7-10-3-11(15)8-17-6-10/h1-4,6,8,18H,7H2
InChIKeyWAPWMWWEPBTHPB-UHFFFAOYSA-N
XLogP3.47
TPSA48.71 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.14
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 62759731
3-bromo-4-[(3-bromo-5-fluorophenyl)methylamino]benzonitrile
CID 107789811
3-bromo-4-[(3-bromo-4-fluorophenyl)methylamino]benzonitrile
CID 43722823
3-bromo-4-[(4-methylphenyl)methylamino]benzonitrile
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3-bromo-4-[(4-iodophenyl)methylamino]benzonitrile
CID 114001789
3-bromo-4-[(3-bromo-4-methylphenyl)methylamino]benzonitrile
CID 105401277
4-chloro-2-[(5-fluoro-3-pyridinyl)methylamino]benzonitrile
CID 114084238
3-bromo-4-(isoquinolin-4-ylmethylamino)benzonitrile
CID 104503865
3-bromo-4-[(4-cyclopropylphenyl)methylamino]benzonitrile
CID 79978703
3-bromo-4-[3-(pyridin-3-ylmethylamino)propylamino]benzonitrile
CID 82788356
3-bromo-4-[(4-hydroxy-3-methoxyphenyl)methylamino]benzonitrile
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4-[(2-bromo-4-chloroanilino)methyl]benzonitrile
CID 81262865

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-[(5-fluoro-3-pyridinyl)methylamino]benzonitrile?
The IUPAC name of 3-bromo-4-[(5-fluoro-3-pyridinyl)methylamino]benzonitrile (CID 114084298) is 3-bromo-4-[(5-fluoro-3-pyridinyl)methylamino]benzonitrile.
What is the SMILES notation for 3-bromo-4-[(5-fluoro-3-pyridinyl)methylamino]benzonitrile?
The canonical SMILES for 3-bromo-4-[(5-fluoro-3-pyridinyl)methylamino]benzonitrile is N#Cc1ccc(NCc2cncc(F)c2)c(Br)c1.
What is the InChIKey of 3-bromo-4-[(5-fluoro-3-pyridinyl)methylamino]benzonitrile?
The InChIKey is WAPWMWWEPBTHPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9BrFN3/c14-12-4-9(5-16)1-2-13(12)18-7-10-3-11(15)8-17-6-10/h1-4,6,8,18H,7H2.
What are the key properties of 3-bromo-4-[(5-fluoro-3-pyridinyl)methylamino]benzonitrile?
3-bromo-4-[(5-fluoro-3-pyridinyl)methylamino]benzonitrile has a molecular weight of 306.14 g/mol, XLogP of 3.47, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-[(5-fluoro-3-pyridinyl)methylamino]benzonitrile is sourced from PubChem (CID 114084298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).