2-[(4-chloro-2-fluorophenoxy)methyl]-1H-pyridin-4-one

C12H9ClFNO2 — CID 166496946

IUPAC2-[(4-chloro-2-fluorophenoxy)methyl]-1H-pyridin-4-one
SMILESO=c1cc[nH]c(COc2ccc(Cl)cc2F)c1
InChIInChI=1S/C12H9ClFNO2/c13-8-1-2-12(11(14)5-8)17-7-9-6-10(16)3-4-15-9/h1-6H,7H2,(H,15,16)
InChIKeyOANMIJCFCMIBAM-UHFFFAOYSA-N
MW253.66 g/mol
LogP2.75
Rot. Bonds3

About 2-[(4-chloro-2-fluorophenoxy)methyl]-1H-pyridin-4-one

2-[(4-chloro-2-fluorophenoxy)methyl]-1H-pyridin-4-one (PubChem CID 166496946) has the molecular formula C12H9ClFNO2 and a molecular weight of 253.66 g/mol. Its IUPAC name is 2-[(4-chloro-2-fluorophenoxy)methyl]-1H-pyridin-4-one.

Molecular Properties

Compound Name2-[(4-chloro-2-fluorophenoxy)methyl]-1H-pyridin-4-one
PubChem CID166496946
Molecular FormulaC12H9ClFNO2
Molecular Weight253.66 g/mol
Exact Mass253.03
IUPAC Name2-[(4-chloro-2-fluorophenoxy)methyl]-1H-pyridin-4-one
SMILESO=c1cc[nH]c(COc2ccc(Cl)cc2F)c1
InChIInChI=1S/C12H9ClFNO2/c13-8-1-2-12(11(14)5-8)17-7-9-6-10(16)3-4-15-9/h1-6H,7H2,(H,15,16)
InChIKeyOANMIJCFCMIBAM-UHFFFAOYSA-N
XLogP2.75
TPSA42.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.66
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

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O-(4-chloro-2-fluorophenyl)hydroxylamine
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3-bromo-4-[(4-chlorophenyl)methoxy]-1H-pyridin-2-one
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Frequently Asked Questions

What is the IUPAC name of 2-[(4-chloro-2-fluorophenoxy)methyl]-1H-pyridin-4-one?
The IUPAC name of 2-[(4-chloro-2-fluorophenoxy)methyl]-1H-pyridin-4-one (CID 166496946) is 2-[(4-chloro-2-fluorophenoxy)methyl]-1H-pyridin-4-one.
What is the SMILES notation for 2-[(4-chloro-2-fluorophenoxy)methyl]-1H-pyridin-4-one?
The canonical SMILES for 2-[(4-chloro-2-fluorophenoxy)methyl]-1H-pyridin-4-one is O=c1cc[nH]c(COc2ccc(Cl)cc2F)c1.
What is the InChIKey of 2-[(4-chloro-2-fluorophenoxy)methyl]-1H-pyridin-4-one?
The InChIKey is OANMIJCFCMIBAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9ClFNO2/c13-8-1-2-12(11(14)5-8)17-7-9-6-10(16)3-4-15-9/h1-6H,7H2,(H,15,16).
What are the key properties of 2-[(4-chloro-2-fluorophenoxy)methyl]-1H-pyridin-4-one?
2-[(4-chloro-2-fluorophenoxy)methyl]-1H-pyridin-4-one has a molecular weight of 253.66 g/mol, XLogP of 2.75, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chloro-2-fluorophenoxy)methyl]-1H-pyridin-4-one is sourced from PubChem (CID 166496946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).