(2-chloro-4,5-difluorophenyl)-piperidin-1-ylmethanone

C12H12ClF2NO — CID 744426

IUPAC(2-chloro-4,5-difluorophenyl)-piperidin-1-ylmethanone
SMILESO=C(c1cc(F)c(F)cc1Cl)N1CCCCC1
InChIInChI=1S/C12H12ClF2NO/c13-9-7-11(15)10(14)6-8(9)12(17)16-4-2-1-3-5-16/h6-7H,1-5H2
InChIKeyKYOJSDFILXWPDR-UHFFFAOYSA-N
MW259.68 g/mol
LogP3.24
Rot. Bonds1

About (2-chloro-4,5-difluorophenyl)-piperidin-1-ylmethanone

(2-chloro-4,5-difluorophenyl)-piperidin-1-ylmethanone (PubChem CID 744426) has the molecular formula C12H12ClF2NO and a molecular weight of 259.68 g/mol. Its IUPAC name is (2-chloro-4,5-difluorophenyl)-piperidin-1-ylmethanone.

Molecular Properties

Compound Name(2-chloro-4,5-difluorophenyl)-piperidin-1-ylmethanone
PubChem CID744426
Molecular FormulaC12H12ClF2NO
Molecular Weight259.68 g/mol
Exact Mass259.06
IUPAC Name(2-chloro-4,5-difluorophenyl)-piperidin-1-ylmethanone
SMILESO=C(c1cc(F)c(F)cc1Cl)N1CCCCC1
InChIInChI=1S/C12H12ClF2NO/c13-9-7-11(15)10(14)6-8(9)12(17)16-4-2-1-3-5-16/h6-7H,1-5H2
InChIKeyKYOJSDFILXWPDR-UHFFFAOYSA-N
XLogP3.24
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.68
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2-chloro-4,5-difluorophenyl)-piperidin-1-ylmethanone?
The IUPAC name of (2-chloro-4,5-difluorophenyl)-piperidin-1-ylmethanone (CID 744426) is (2-chloro-4,5-difluorophenyl)-piperidin-1-ylmethanone.
What is the SMILES notation for (2-chloro-4,5-difluorophenyl)-piperidin-1-ylmethanone?
The canonical SMILES for (2-chloro-4,5-difluorophenyl)-piperidin-1-ylmethanone is O=C(c1cc(F)c(F)cc1Cl)N1CCCCC1.
What is the InChIKey of (2-chloro-4,5-difluorophenyl)-piperidin-1-ylmethanone?
The InChIKey is KYOJSDFILXWPDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClF2NO/c13-9-7-11(15)10(14)6-8(9)12(17)16-4-2-1-3-5-16/h6-7H,1-5H2.
What are the key properties of (2-chloro-4,5-difluorophenyl)-piperidin-1-ylmethanone?
(2-chloro-4,5-difluorophenyl)-piperidin-1-ylmethanone has a molecular weight of 259.68 g/mol, XLogP of 3.24, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chloro-4,5-difluorophenyl)-piperidin-1-ylmethanone is sourced from PubChem (CID 744426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).