1-[(3-chloro-2-fluorophenyl)methyl]-3-methylpiperidin-4-one

C13H15ClFNO — CID 102855971

IUPAC1-[(3-chloro-2-fluorophenyl)methyl]-3-methylpiperidin-4-one
SMILESCC1CN(Cc2cccc(Cl)c2F)CCC1=O
InChIInChI=1S/C13H15ClFNO/c1-9-7-16(6-5-12(9)17)8-10-3-2-4-11(14)13(10)15/h2-4,9H,5-8H2,1H3
InChIKeyQYSIBARBTRFXLX-UHFFFAOYSA-N
MW255.72 g/mol
LogP2.89
Rot. Bonds2

About 1-[(3-chloro-2-fluorophenyl)methyl]-3-methylpiperidin-4-one

1-[(3-chloro-2-fluorophenyl)methyl]-3-methylpiperidin-4-one (PubChem CID 102855971) has the molecular formula C13H15ClFNO and a molecular weight of 255.72 g/mol. Its IUPAC name is 1-[(3-chloro-2-fluorophenyl)methyl]-3-methylpiperidin-4-one.

Molecular Properties

Compound Name1-[(3-chloro-2-fluorophenyl)methyl]-3-methylpiperidin-4-one
PubChem CID102855971
Molecular FormulaC13H15ClFNO
Molecular Weight255.72 g/mol
Exact Mass255.08
IUPAC Name1-[(3-chloro-2-fluorophenyl)methyl]-3-methylpiperidin-4-one
SMILESCC1CN(Cc2cccc(Cl)c2F)CCC1=O
InChIInChI=1S/C13H15ClFNO/c1-9-7-16(6-5-12(9)17)8-10-3-2-4-11(14)13(10)15/h2-4,9H,5-8H2,1H3
InChIKeyQYSIBARBTRFXLX-UHFFFAOYSA-N
XLogP2.89
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.72
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(3R)-1-[(3-chloro-2-fluorophenyl)methyl]-3-methylpiperazine
CID 103885963
1-benzyl-3-methylpiperidin-4-one
CID 560965
(3R)-1-[(3-fluoro-4-pyridinyl)methyl]-3-methylpiperidin-4-one
CID 129348532
3-methyl-1-[(2-nitrophenyl)methyl]piperidin-4-one
CID 114500416
3-(bromomethyl)-1-[(3-chloro-2-fluorophenyl)methyl]pyrrolidine
CID 102859873
(3R)-1-[(3-chloro-2-fluorophenyl)methyl]piperidin-3-amine
CID 24904568
4-[(3-methyl-4-oxopiperidin-1-yl)methyl]benzoic acid
CID 114500404
3-(2-bromoethyl)-1-[(3-chloro-2-fluorophenyl)methyl]pyrrolidine
CID 102859985
1-[(3-chloro-2-fluorophenyl)methyl]-4-(chloromethyl)piperidine
CID 102859725
2-[1-[(3-chloro-2-fluorophenyl)methyl]piperidin-3-yl]-2-methylpropanoic acid
CID 114489126
(3aR,6aS)-2-[(3-chloro-2-fluorophenyl)methyl]-5-(2-methoxyethyl)-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione
CID 91915994
(3S)-1-[(5-fluoro-2-pyridinyl)methyl]-3-methylpiperidin-4-one
CID 129481804

Frequently Asked Questions

What is the IUPAC name of 1-[(3-chloro-2-fluorophenyl)methyl]-3-methylpiperidin-4-one?
The IUPAC name of 1-[(3-chloro-2-fluorophenyl)methyl]-3-methylpiperidin-4-one (CID 102855971) is 1-[(3-chloro-2-fluorophenyl)methyl]-3-methylpiperidin-4-one.
What is the SMILES notation for 1-[(3-chloro-2-fluorophenyl)methyl]-3-methylpiperidin-4-one?
The canonical SMILES for 1-[(3-chloro-2-fluorophenyl)methyl]-3-methylpiperidin-4-one is CC1CN(Cc2cccc(Cl)c2F)CCC1=O.
What is the InChIKey of 1-[(3-chloro-2-fluorophenyl)methyl]-3-methylpiperidin-4-one?
The InChIKey is QYSIBARBTRFXLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClFNO/c1-9-7-16(6-5-12(9)17)8-10-3-2-4-11(14)13(10)15/h2-4,9H,5-8H2,1H3.
What are the key properties of 1-[(3-chloro-2-fluorophenyl)methyl]-3-methylpiperidin-4-one?
1-[(3-chloro-2-fluorophenyl)methyl]-3-methylpiperidin-4-one has a molecular weight of 255.72 g/mol, XLogP of 2.89, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-chloro-2-fluorophenyl)methyl]-3-methylpiperidin-4-one is sourced from PubChem (CID 102855971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).