2-chloro-1-[4-(3,4-difluorophenyl)piperidin-1-yl]ethanone

C13H14ClF2NO — CID 166403888

IUPAC2-chloro-1-[4-(3,4-difluorophenyl)piperidin-1-yl]ethanone
SMILESO=C(CCl)N1CCC(c2ccc(F)c(F)c2)CC1
InChIInChI=1S/C13H14ClF2NO/c14-8-13(18)17-5-3-9(4-6-17)10-1-2-11(15)12(16)7-10/h1-2,7,9H,3-6,8H2
InChIKeyPFDREYPIURVZSO-UHFFFAOYSA-N
MW273.71 g/mol
LogP2.91
Rot. Bonds2

About 2-chloro-1-[4-(3,4-difluorophenyl)piperidin-1-yl]ethanone

2-chloro-1-[4-(3,4-difluorophenyl)piperidin-1-yl]ethanone (PubChem CID 166403888) has the molecular formula C13H14ClF2NO and a molecular weight of 273.71 g/mol. Its IUPAC name is 2-chloro-1-[4-(3,4-difluorophenyl)piperidin-1-yl]ethanone.

Molecular Properties

Compound Name2-chloro-1-[4-(3,4-difluorophenyl)piperidin-1-yl]ethanone
PubChem CID166403888
Molecular FormulaC13H14ClF2NO
Molecular Weight273.71 g/mol
Exact Mass273.07
IUPAC Name2-chloro-1-[4-(3,4-difluorophenyl)piperidin-1-yl]ethanone
SMILESO=C(CCl)N1CCC(c2ccc(F)c(F)c2)CC1
InChIInChI=1S/C13H14ClF2NO/c14-8-13(18)17-5-3-9(4-6-17)10-1-2-11(15)12(16)7-10/h1-2,7,9H,3-6,8H2
InChIKeyPFDREYPIURVZSO-UHFFFAOYSA-N
XLogP2.91
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.71
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze 2-chloro-1-[4-(3,4-difluorophenyl)piperidin-1-yl]ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-chloro-1-[4-(3,4-difluorophenyl)piperidin-1-yl]ethanone?
The IUPAC name of 2-chloro-1-[4-(3,4-difluorophenyl)piperidin-1-yl]ethanone (CID 166403888) is 2-chloro-1-[4-(3,4-difluorophenyl)piperidin-1-yl]ethanone.
What is the SMILES notation for 2-chloro-1-[4-(3,4-difluorophenyl)piperidin-1-yl]ethanone?
The canonical SMILES for 2-chloro-1-[4-(3,4-difluorophenyl)piperidin-1-yl]ethanone is O=C(CCl)N1CCC(c2ccc(F)c(F)c2)CC1.
What is the InChIKey of 2-chloro-1-[4-(3,4-difluorophenyl)piperidin-1-yl]ethanone?
The InChIKey is PFDREYPIURVZSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClF2NO/c14-8-13(18)17-5-3-9(4-6-17)10-1-2-11(15)12(16)7-10/h1-2,7,9H,3-6,8H2.
What are the key properties of 2-chloro-1-[4-(3,4-difluorophenyl)piperidin-1-yl]ethanone?
2-chloro-1-[4-(3,4-difluorophenyl)piperidin-1-yl]ethanone has a molecular weight of 273.71 g/mol, XLogP of 2.91, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1-[4-(3,4-difluorophenyl)piperidin-1-yl]ethanone is sourced from PubChem (CID 166403888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).