6-[(3-bromo-4-fluorophenoxy)methyl]pyridine-2-carbonitrile

C13H8BrFN2O — CID 163255214

IUPAC6-[(3-bromo-4-fluorophenoxy)methyl]pyridine-2-carbonitrile
SMILESN#Cc1cccc(COc2ccc(F)c(Br)c2)n1
InChIInChI=1S/C13H8BrFN2O/c14-12-6-11(4-5-13(12)15)18-8-10-3-1-2-9(7-16)17-10/h1-6H,8H2
InChIKeyIPNCSSSGBMULHK-UHFFFAOYSA-N
MW307.12 g/mol
LogP3.43
Rot. Bonds3

About 6-[(3-bromo-4-fluorophenoxy)methyl]pyridine-2-carbonitrile

6-[(3-bromo-4-fluorophenoxy)methyl]pyridine-2-carbonitrile (PubChem CID 163255214) has the molecular formula C13H8BrFN2O and a molecular weight of 307.12 g/mol. Its IUPAC name is 6-[(3-bromo-4-fluorophenoxy)methyl]pyridine-2-carbonitrile.

Molecular Properties

Compound Name6-[(3-bromo-4-fluorophenoxy)methyl]pyridine-2-carbonitrile
PubChem CID163255214
Molecular FormulaC13H8BrFN2O
Molecular Weight307.12 g/mol
Exact Mass305.98
IUPAC Name6-[(3-bromo-4-fluorophenoxy)methyl]pyridine-2-carbonitrile
SMILESN#Cc1cccc(COc2ccc(F)c(Br)c2)n1
InChIInChI=1S/C13H8BrFN2O/c14-12-6-11(4-5-13(12)15)18-8-10-3-1-2-9(7-16)17-10/h1-6H,8H2
InChIKeyIPNCSSSGBMULHK-UHFFFAOYSA-N
XLogP3.43
TPSA45.91 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.12
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

6-[(3-bromo-4-fluorophenoxy)methyl]pyridin-2-amine
CID 83234987
6-(pyridin-4-yloxymethyl)pyridine-2-carbonitrile
CID 167748201
2-[(3-bromo-4-fluorophenoxy)methyl]-5-fluoropyridine
CID 163255149
4-[(3-bromo-4-fluorophenoxy)methyl]-1,3-oxazole
CID 163255013
[6-[(3,4-difluorophenoxy)methyl]-2-pyridinyl]methanamine
CID 106908225
2-bromo-4-[(2-bromophenyl)methoxy]-1-fluorobenzene
CID 83232064
2-chloro-6-[(3-chloro-4-fluorophenoxy)methyl]pyridine
CID 79040362
4-[(3-bromo-4-fluorophenoxy)methyl]-2-methoxybenzonitrile
CID 106788655
2-bromo-4-[(4-bromophenyl)methoxy]-1-fluorobenzene
CID 83231614
[3-[(3-bromo-4-fluorophenoxy)methyl]-2-pyridinyl]methanamine
CID 83231723
2-bromo-4-[(5-bromo-2-fluorophenyl)methoxy]-1-fluorobenzene
CID 83233544
3-[2-(3-bromo-4-fluorophenoxy)ethoxy]benzoic acid
CID 83231309

Frequently Asked Questions

What is the IUPAC name of 6-[(3-bromo-4-fluorophenoxy)methyl]pyridine-2-carbonitrile?
The IUPAC name of 6-[(3-bromo-4-fluorophenoxy)methyl]pyridine-2-carbonitrile (CID 163255214) is 6-[(3-bromo-4-fluorophenoxy)methyl]pyridine-2-carbonitrile.
What is the SMILES notation for 6-[(3-bromo-4-fluorophenoxy)methyl]pyridine-2-carbonitrile?
The canonical SMILES for 6-[(3-bromo-4-fluorophenoxy)methyl]pyridine-2-carbonitrile is N#Cc1cccc(COc2ccc(F)c(Br)c2)n1.
What is the InChIKey of 6-[(3-bromo-4-fluorophenoxy)methyl]pyridine-2-carbonitrile?
The InChIKey is IPNCSSSGBMULHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8BrFN2O/c14-12-6-11(4-5-13(12)15)18-8-10-3-1-2-9(7-16)17-10/h1-6H,8H2.
What are the key properties of 6-[(3-bromo-4-fluorophenoxy)methyl]pyridine-2-carbonitrile?
6-[(3-bromo-4-fluorophenoxy)methyl]pyridine-2-carbonitrile has a molecular weight of 307.12 g/mol, XLogP of 3.43, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3-bromo-4-fluorophenoxy)methyl]pyridine-2-carbonitrile is sourced from PubChem (CID 163255214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).