3-bromo-5-[(3-fluorophenyl)methyl]pyridine-2-carbonitrile

C13H8BrFN2 — CID 70496691

IUPAC3-bromo-5-[(3-fluorophenyl)methyl]pyridine-2-carbonitrile
SMILESN#Cc1ncc(Cc2cccc(F)c2)cc1Br
InChIInChI=1S/C13H8BrFN2/c14-12-6-10(8-17-13(12)7-16)4-9-2-1-3-11(15)5-9/h1-3,5-6,8H,4H2
InChIKeyBETXGMWFMWATSV-UHFFFAOYSA-N
MW291.12 g/mol
LogP3.45
Rot. Bonds2

About 3-bromo-5-[(3-fluorophenyl)methyl]pyridine-2-carbonitrile

3-bromo-5-[(3-fluorophenyl)methyl]pyridine-2-carbonitrile (PubChem CID 70496691) has the molecular formula C13H8BrFN2 and a molecular weight of 291.12 g/mol. Its IUPAC name is 3-bromo-5-[(3-fluorophenyl)methyl]pyridine-2-carbonitrile.

Molecular Properties

Compound Name3-bromo-5-[(3-fluorophenyl)methyl]pyridine-2-carbonitrile
PubChem CID70496691
Molecular FormulaC13H8BrFN2
Molecular Weight291.12 g/mol
Exact Mass289.99
IUPAC Name3-bromo-5-[(3-fluorophenyl)methyl]pyridine-2-carbonitrile
SMILESN#Cc1ncc(Cc2cccc(F)c2)cc1Br
InChIInChI=1S/C13H8BrFN2/c14-12-6-10(8-17-13(12)7-16)4-9-2-1-3-11(15)5-9/h1-3,5-6,8H,4H2
InChIKeyBETXGMWFMWATSV-UHFFFAOYSA-N
XLogP3.45
TPSA36.68 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.12
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-[(3-fluorophenyl)methyl]pyridine-2-carbonitrile?
The IUPAC name of 3-bromo-5-[(3-fluorophenyl)methyl]pyridine-2-carbonitrile (CID 70496691) is 3-bromo-5-[(3-fluorophenyl)methyl]pyridine-2-carbonitrile.
What is the SMILES notation for 3-bromo-5-[(3-fluorophenyl)methyl]pyridine-2-carbonitrile?
The canonical SMILES for 3-bromo-5-[(3-fluorophenyl)methyl]pyridine-2-carbonitrile is N#Cc1ncc(Cc2cccc(F)c2)cc1Br.
What is the InChIKey of 3-bromo-5-[(3-fluorophenyl)methyl]pyridine-2-carbonitrile?
The InChIKey is BETXGMWFMWATSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8BrFN2/c14-12-6-10(8-17-13(12)7-16)4-9-2-1-3-11(15)5-9/h1-3,5-6,8H,4H2.
What are the key properties of 3-bromo-5-[(3-fluorophenyl)methyl]pyridine-2-carbonitrile?
3-bromo-5-[(3-fluorophenyl)methyl]pyridine-2-carbonitrile has a molecular weight of 291.12 g/mol, XLogP of 3.45, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-[(3-fluorophenyl)methyl]pyridine-2-carbonitrile is sourced from PubChem (CID 70496691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).