1-[(4-chloro-3-fluorophenyl)methyl]piperidin-4-one

C12H13ClFNO — CID 107881193

IUPAC1-[(4-chloro-3-fluorophenyl)methyl]piperidin-4-one
SMILESO=C1CCN(Cc2ccc(Cl)c(F)c2)CC1
InChIInChI=1S/C12H13ClFNO/c13-11-2-1-9(7-12(11)14)8-15-5-3-10(16)4-6-15/h1-2,7H,3-6,8H2
InChIKeySAOCCLMXZYBPGU-UHFFFAOYSA-N
MW241.69 g/mol
LogP2.64
Rot. Bonds2

About 1-[(4-chloro-3-fluorophenyl)methyl]piperidin-4-one

1-[(4-chloro-3-fluorophenyl)methyl]piperidin-4-one (PubChem CID 107881193) has the molecular formula C12H13ClFNO and a molecular weight of 241.69 g/mol. Its IUPAC name is 1-[(4-chloro-3-fluorophenyl)methyl]piperidin-4-one.

Molecular Properties

Compound Name1-[(4-chloro-3-fluorophenyl)methyl]piperidin-4-one
PubChem CID107881193
Molecular FormulaC12H13ClFNO
Molecular Weight241.69 g/mol
Exact Mass241.07
IUPAC Name1-[(4-chloro-3-fluorophenyl)methyl]piperidin-4-one
SMILESO=C1CCN(Cc2ccc(Cl)c(F)c2)CC1
InChIInChI=1S/C12H13ClFNO/c13-11-2-1-9(7-12(11)14)8-15-5-3-10(16)4-6-15/h1-2,7H,3-6,8H2
InChIKeySAOCCLMXZYBPGU-UHFFFAOYSA-N
XLogP2.64
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.69
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-chloro-3-fluorophenyl)methyl]piperidin-4-one?
The IUPAC name of 1-[(4-chloro-3-fluorophenyl)methyl]piperidin-4-one (CID 107881193) is 1-[(4-chloro-3-fluorophenyl)methyl]piperidin-4-one.
What is the SMILES notation for 1-[(4-chloro-3-fluorophenyl)methyl]piperidin-4-one?
The canonical SMILES for 1-[(4-chloro-3-fluorophenyl)methyl]piperidin-4-one is O=C1CCN(Cc2ccc(Cl)c(F)c2)CC1.
What is the InChIKey of 1-[(4-chloro-3-fluorophenyl)methyl]piperidin-4-one?
The InChIKey is SAOCCLMXZYBPGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClFNO/c13-11-2-1-9(7-12(11)14)8-15-5-3-10(16)4-6-15/h1-2,7H,3-6,8H2.
What are the key properties of 1-[(4-chloro-3-fluorophenyl)methyl]piperidin-4-one?
1-[(4-chloro-3-fluorophenyl)methyl]piperidin-4-one has a molecular weight of 241.69 g/mol, XLogP of 2.64, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-chloro-3-fluorophenyl)methyl]piperidin-4-one is sourced from PubChem (CID 107881193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).