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

C14H17ClFNO — CID 107881195

IUPAC1-[1-[(4-chloro-3-fluorophenyl)methyl]piperidin-3-yl]ethanone
SMILESCC(=O)C1CCCN(Cc2ccc(Cl)c(F)c2)C1
InChIInChI=1S/C14H17ClFNO/c1-10(18)12-3-2-6-17(9-12)8-11-4-5-13(15)14(16)7-11/h4-5,7,12H,2-3,6,8-9H2,1H3
InChIKeyABGKQHHJGWOQMS-UHFFFAOYSA-N
MW269.75 g/mol
LogP3.28
Rot. Bonds3

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

1-[1-[(4-chloro-3-fluorophenyl)methyl]piperidin-3-yl]ethanone (PubChem CID 107881195) has the molecular formula C14H17ClFNO and a molecular weight of 269.75 g/mol. Its IUPAC name is 1-[1-[(4-chloro-3-fluorophenyl)methyl]piperidin-3-yl]ethanone.

Molecular Properties

Compound Name1-[1-[(4-chloro-3-fluorophenyl)methyl]piperidin-3-yl]ethanone
PubChem CID107881195
Molecular FormulaC14H17ClFNO
Molecular Weight269.75 g/mol
Exact Mass269.10
IUPAC Name1-[1-[(4-chloro-3-fluorophenyl)methyl]piperidin-3-yl]ethanone
SMILESCC(=O)C1CCCN(Cc2ccc(Cl)c(F)c2)C1
InChIInChI=1S/C14H17ClFNO/c1-10(18)12-3-2-6-17(9-12)8-11-4-5-13(15)14(16)7-11/h4-5,7,12H,2-3,6,8-9H2,1H3
InChIKeyABGKQHHJGWOQMS-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-[1-[(4-chloro-3-fluorophenyl)methyl]piperidin-3-yl]ethanone?
The IUPAC name of 1-[1-[(4-chloro-3-fluorophenyl)methyl]piperidin-3-yl]ethanone (CID 107881195) is 1-[1-[(4-chloro-3-fluorophenyl)methyl]piperidin-3-yl]ethanone.
What is the SMILES notation for 1-[1-[(4-chloro-3-fluorophenyl)methyl]piperidin-3-yl]ethanone?
The canonical SMILES for 1-[1-[(4-chloro-3-fluorophenyl)methyl]piperidin-3-yl]ethanone is CC(=O)C1CCCN(Cc2ccc(Cl)c(F)c2)C1.
What is the InChIKey of 1-[1-[(4-chloro-3-fluorophenyl)methyl]piperidin-3-yl]ethanone?
The InChIKey is ABGKQHHJGWOQMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClFNO/c1-10(18)12-3-2-6-17(9-12)8-11-4-5-13(15)14(16)7-11/h4-5,7,12H,2-3,6,8-9H2,1H3.
What are the key properties of 1-[1-[(4-chloro-3-fluorophenyl)methyl]piperidin-3-yl]ethanone?
1-[1-[(4-chloro-3-fluorophenyl)methyl]piperidin-3-yl]ethanone 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-[1-[(4-chloro-3-fluorophenyl)methyl]piperidin-3-yl]ethanone is sourced from PubChem (CID 107881195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).