(2-chloro-4,5-difluorophenyl)-(4-methylpiperidin-1-yl)methanone

C13H14ClF2NO — CID 623348

IUPAC(2-chloro-4,5-difluorophenyl)-(4-methylpiperidin-1-yl)methanone
SMILESCC1CCN(C(=O)c2cc(F)c(F)cc2Cl)CC1
InChIInChI=1S/C13H14ClF2NO/c1-8-2-4-17(5-3-8)13(18)9-6-11(15)12(16)7-10(9)14/h6-8H,2-5H2,1H3
InChIKeyBEBJPJSFPLFDIX-UHFFFAOYSA-N
MW273.71 g/mol
LogP3.49
Rot. Bonds1

About (2-chloro-4,5-difluorophenyl)-(4-methylpiperidin-1-yl)methanone

(2-chloro-4,5-difluorophenyl)-(4-methylpiperidin-1-yl)methanone (PubChem CID 623348) has the molecular formula C13H14ClF2NO and a molecular weight of 273.71 g/mol. Its IUPAC name is (2-chloro-4,5-difluorophenyl)-(4-methylpiperidin-1-yl)methanone.

Molecular Properties

Compound Name(2-chloro-4,5-difluorophenyl)-(4-methylpiperidin-1-yl)methanone
PubChem CID623348
Molecular FormulaC13H14ClF2NO
Molecular Weight273.71 g/mol
Exact Mass273.07
IUPAC Name(2-chloro-4,5-difluorophenyl)-(4-methylpiperidin-1-yl)methanone
SMILESCC1CCN(C(=O)c2cc(F)c(F)cc2Cl)CC1
InChIInChI=1S/C13H14ClF2NO/c1-8-2-4-17(5-3-8)13(18)9-6-11(15)12(16)7-10(9)14/h6-8H,2-5H2,1H3
InChIKeyBEBJPJSFPLFDIX-UHFFFAOYSA-N
XLogP3.49
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.71
LogP ≤ 53.49
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)-(4-methylpiperidin-1-yl)methanone?
The IUPAC name of (2-chloro-4,5-difluorophenyl)-(4-methylpiperidin-1-yl)methanone (CID 623348) is (2-chloro-4,5-difluorophenyl)-(4-methylpiperidin-1-yl)methanone.
What is the SMILES notation for (2-chloro-4,5-difluorophenyl)-(4-methylpiperidin-1-yl)methanone?
The canonical SMILES for (2-chloro-4,5-difluorophenyl)-(4-methylpiperidin-1-yl)methanone is CC1CCN(C(=O)c2cc(F)c(F)cc2Cl)CC1.
What is the InChIKey of (2-chloro-4,5-difluorophenyl)-(4-methylpiperidin-1-yl)methanone?
The InChIKey is BEBJPJSFPLFDIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClF2NO/c1-8-2-4-17(5-3-8)13(18)9-6-11(15)12(16)7-10(9)14/h6-8H,2-5H2,1H3.
What are the key properties of (2-chloro-4,5-difluorophenyl)-(4-methylpiperidin-1-yl)methanone?
(2-chloro-4,5-difluorophenyl)-(4-methylpiperidin-1-yl)methanone has a molecular weight of 273.71 g/mol, XLogP of 3.49, 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)-(4-methylpiperidin-1-yl)methanone is sourced from PubChem (CID 623348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).