2-bromo-3-fluoro-4-(pyridin-3-ylmethylamino)benzonitrile

C13H9BrFN3 — CID 107533169

IUPAC2-bromo-3-fluoro-4-(pyridin-3-ylmethylamino)benzonitrile
SMILESN#Cc1ccc(NCc2cccnc2)c(F)c1Br
InChIInChI=1S/C13H9BrFN3/c14-12-10(6-16)3-4-11(13(12)15)18-8-9-2-1-5-17-7-9/h1-5,7,18H,8H2
InChIKeyKHTXQOAOLWVBJV-UHFFFAOYSA-N
MW306.14 g/mol
LogP3.47
Rot. Bonds3

About 2-bromo-3-fluoro-4-(pyridin-3-ylmethylamino)benzonitrile

2-bromo-3-fluoro-4-(pyridin-3-ylmethylamino)benzonitrile (PubChem CID 107533169) has the molecular formula C13H9BrFN3 and a molecular weight of 306.14 g/mol. Its IUPAC name is 2-bromo-3-fluoro-4-(pyridin-3-ylmethylamino)benzonitrile.

Molecular Properties

Compound Name2-bromo-3-fluoro-4-(pyridin-3-ylmethylamino)benzonitrile
PubChem CID107533169
Molecular FormulaC13H9BrFN3
Molecular Weight306.14 g/mol
Exact Mass305.00
IUPAC Name2-bromo-3-fluoro-4-(pyridin-3-ylmethylamino)benzonitrile
SMILESN#Cc1ccc(NCc2cccnc2)c(F)c1Br
InChIInChI=1S/C13H9BrFN3/c14-12-10(6-16)3-4-11(13(12)15)18-8-9-2-1-5-17-7-9/h1-5,7,18H,8H2
InChIKeyKHTXQOAOLWVBJV-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

2-bromo-4-[(3-bromophenyl)methylamino]-3-fluorobenzonitrile
CID 107533306
5-bromo-2-(pyridin-3-ylmethylamino)benzonitrile
CID 78994250
2-bromo-3-fluoro-4-[methyl(pyridin-3-ylmethyl)amino]benzonitrile
CID 107533248
2-bromo-3-fluoro-4-[(2-methoxy-4-pyridinyl)methylamino]benzonitrile
CID 107533643
3-methyl-2-(pyridin-3-ylmethylamino)benzonitrile
CID 107106421
2-(3-bromo-4-cyano-2-fluoroanilino)acetic acid
CID 107532791
2-bromo-4-(2,3-dihydro-1H-isoindol-5-ylmethylamino)-3-fluorobenzonitrile
CID 107537786
2-bromo-4-[3-(pyridin-3-ylmethylamino)propylamino]benzonitrile
CID 107280684
2-[(3-bromo-4-cyano-2-fluoroanilino)methyl]pyridine-4-carboxylic acid
CID 107532911
4-(3-aminopropylamino)-2-bromo-3-fluorobenzonitrile
CID 107535774
2-bromo-3-fluoro-4-[(4-methylthiophen-3-yl)methylamino]benzonitrile
CID 107533855
4-bromo-1-N-(pyridin-3-ylmethyl)benzene-1,2-diamine
CID 43115534

Frequently Asked Questions

What is the IUPAC name of 2-bromo-3-fluoro-4-(pyridin-3-ylmethylamino)benzonitrile?
The IUPAC name of 2-bromo-3-fluoro-4-(pyridin-3-ylmethylamino)benzonitrile (CID 107533169) is 2-bromo-3-fluoro-4-(pyridin-3-ylmethylamino)benzonitrile.
What is the SMILES notation for 2-bromo-3-fluoro-4-(pyridin-3-ylmethylamino)benzonitrile?
The canonical SMILES for 2-bromo-3-fluoro-4-(pyridin-3-ylmethylamino)benzonitrile is N#Cc1ccc(NCc2cccnc2)c(F)c1Br.
What is the InChIKey of 2-bromo-3-fluoro-4-(pyridin-3-ylmethylamino)benzonitrile?
The InChIKey is KHTXQOAOLWVBJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9BrFN3/c14-12-10(6-16)3-4-11(13(12)15)18-8-9-2-1-5-17-7-9/h1-5,7,18H,8H2.
What are the key properties of 2-bromo-3-fluoro-4-(pyridin-3-ylmethylamino)benzonitrile?
2-bromo-3-fluoro-4-(pyridin-3-ylmethylamino)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 2-bromo-3-fluoro-4-(pyridin-3-ylmethylamino)benzonitrile is sourced from PubChem (CID 107533169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).