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

C14H17ClFNO — CID 114849233

IUPAC1-[(4-chloro-2-fluorophenyl)methyl]-3-ethylpiperidin-4-one
SMILESCCC1CN(Cc2ccc(Cl)cc2F)CCC1=O
InChIInChI=1S/C14H17ClFNO/c1-2-10-8-17(6-5-14(10)18)9-11-3-4-12(15)7-13(11)16/h3-4,7,10H,2,5-6,8-9H2,1H3
InChIKeyDCRBZKJMWBJQFT-UHFFFAOYSA-N
MW269.75 g/mol
LogP3.28
Rot. Bonds3

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

1-[(4-chloro-2-fluorophenyl)methyl]-3-ethylpiperidin-4-one (PubChem CID 114849233) has the molecular formula C14H17ClFNO and a molecular weight of 269.75 g/mol. Its IUPAC name is 1-[(4-chloro-2-fluorophenyl)methyl]-3-ethylpiperidin-4-one.

Molecular Properties

Compound Name1-[(4-chloro-2-fluorophenyl)methyl]-3-ethylpiperidin-4-one
PubChem CID114849233
Molecular FormulaC14H17ClFNO
Molecular Weight269.75 g/mol
Exact Mass269.10
IUPAC Name1-[(4-chloro-2-fluorophenyl)methyl]-3-ethylpiperidin-4-one
SMILESCCC1CN(Cc2ccc(Cl)cc2F)CCC1=O
InChIInChI=1S/C14H17ClFNO/c1-2-10-8-17(6-5-14(10)18)9-11-3-4-12(15)7-13(11)16/h3-4,7,10H,2,5-6,8-9H2,1H3
InChIKeyDCRBZKJMWBJQFT-UHFFFAOYSA-N
XLogP3.28
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.75
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-chloro-2-fluorophenyl)methyl]-3-ethylpiperidin-4-one?
The IUPAC name of 1-[(4-chloro-2-fluorophenyl)methyl]-3-ethylpiperidin-4-one (CID 114849233) is 1-[(4-chloro-2-fluorophenyl)methyl]-3-ethylpiperidin-4-one.
What is the SMILES notation for 1-[(4-chloro-2-fluorophenyl)methyl]-3-ethylpiperidin-4-one?
The canonical SMILES for 1-[(4-chloro-2-fluorophenyl)methyl]-3-ethylpiperidin-4-one is CCC1CN(Cc2ccc(Cl)cc2F)CCC1=O.
What is the InChIKey of 1-[(4-chloro-2-fluorophenyl)methyl]-3-ethylpiperidin-4-one?
The InChIKey is DCRBZKJMWBJQFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClFNO/c1-2-10-8-17(6-5-14(10)18)9-11-3-4-12(15)7-13(11)16/h3-4,7,10H,2,5-6,8-9H2,1H3.
What are the key properties of 1-[(4-chloro-2-fluorophenyl)methyl]-3-ethylpiperidin-4-one?
1-[(4-chloro-2-fluorophenyl)methyl]-3-ethylpiperidin-4-one has a molecular weight of 269.75 g/mol, XLogP of 3.28, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-chloro-2-fluorophenyl)methyl]-3-ethylpiperidin-4-one is sourced from PubChem (CID 114849233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).