(2-chloro-4,5-difluorophenyl)-(3-methoxypiperidin-1-yl)methanone

C13H14ClF2NO2 — CID 91830057

IUPAC(2-chloro-4,5-difluorophenyl)-(3-methoxypiperidin-1-yl)methanone
SMILESCOC1CCCN(C(=O)c2cc(F)c(F)cc2Cl)C1
InChIInChI=1S/C13H14ClF2NO2/c1-19-8-3-2-4-17(7-8)13(18)9-5-11(15)12(16)6-10(9)14/h5-6,8H,2-4,7H2,1H3
InChIKeyVYLRHHYFCVDKBI-UHFFFAOYSA-N
MW289.71 g/mol
LogP2.87
Rot. Bonds2

About (2-chloro-4,5-difluorophenyl)-(3-methoxypiperidin-1-yl)methanone

(2-chloro-4,5-difluorophenyl)-(3-methoxypiperidin-1-yl)methanone (PubChem CID 91830057) has the molecular formula C13H14ClF2NO2 and a molecular weight of 289.71 g/mol. Its IUPAC name is (2-chloro-4,5-difluorophenyl)-(3-methoxypiperidin-1-yl)methanone.

Molecular Properties

Compound Name(2-chloro-4,5-difluorophenyl)-(3-methoxypiperidin-1-yl)methanone
PubChem CID91830057
Molecular FormulaC13H14ClF2NO2
Molecular Weight289.71 g/mol
Exact Mass289.07
IUPAC Name(2-chloro-4,5-difluorophenyl)-(3-methoxypiperidin-1-yl)methanone
SMILESCOC1CCCN(C(=O)c2cc(F)c(F)cc2Cl)C1
InChIInChI=1S/C13H14ClF2NO2/c1-19-8-3-2-4-17(7-8)13(18)9-5-11(15)12(16)6-10(9)14/h5-6,8H,2-4,7H2,1H3
InChIKeyVYLRHHYFCVDKBI-UHFFFAOYSA-N
XLogP2.87
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.71
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(3-aminopiperidin-1-yl)-(2-chloro-4,5-difluorophenyl)methanone;hydrochloride
CID 119380155
4-chloro-2-fluoro-5-(3-methoxypyrrolidine-1-carbonyl)benzenesulfonamide
CID 103541001
4,5-difluoro-2-(3-methoxypyrrolidine-1-carbonyl)benzoic acid
CID 103531290
(4-chloro-6-methyl-3-pyridinyl)-(3-methoxypiperidin-1-yl)methanone
CID 103878889
(3-methoxypiperidin-1-yl)-(3,4,5-trifluorophenyl)methanone
CID 103644623
(2-chloro-4,5-difluorophenyl)-pyrrolidin-1-ylmethanone
CID 875976
ethyl N-[(3R)-1-(2-chloro-4,5-difluorobenzoyl)piperidin-3-yl]carbamate
CID 94140906
(2-chlorofuran-3-yl)-(3-methoxypiperidin-1-yl)methanone
CID 106687373
(2-chloro-4,5-difluorophenyl)-[(3R,5S)-3,5-dimethylpiperidin-1-yl]methanone
CID 29056304
(4-chloro-2,5-difluorophenyl)-(3-hydroxypiperidin-1-yl)methanone
CID 82772196
(4-hydroxy-2-methylphenyl)-(3-methoxypiperidin-1-yl)methanone
CID 103865425
(2-bromo-6-fluorophenyl)-(3-methoxypiperidin-1-yl)methanone
CID 103733511

Frequently Asked Questions

What is the IUPAC name of (2-chloro-4,5-difluorophenyl)-(3-methoxypiperidin-1-yl)methanone?
The IUPAC name of (2-chloro-4,5-difluorophenyl)-(3-methoxypiperidin-1-yl)methanone (CID 91830057) is (2-chloro-4,5-difluorophenyl)-(3-methoxypiperidin-1-yl)methanone.
What is the SMILES notation for (2-chloro-4,5-difluorophenyl)-(3-methoxypiperidin-1-yl)methanone?
The canonical SMILES for (2-chloro-4,5-difluorophenyl)-(3-methoxypiperidin-1-yl)methanone is COC1CCCN(C(=O)c2cc(F)c(F)cc2Cl)C1.
What is the InChIKey of (2-chloro-4,5-difluorophenyl)-(3-methoxypiperidin-1-yl)methanone?
The InChIKey is VYLRHHYFCVDKBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClF2NO2/c1-19-8-3-2-4-17(7-8)13(18)9-5-11(15)12(16)6-10(9)14/h5-6,8H,2-4,7H2,1H3.
What are the key properties of (2-chloro-4,5-difluorophenyl)-(3-methoxypiperidin-1-yl)methanone?
(2-chloro-4,5-difluorophenyl)-(3-methoxypiperidin-1-yl)methanone has a molecular weight of 289.71 g/mol, XLogP of 2.87, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chloro-4,5-difluorophenyl)-(3-methoxypiperidin-1-yl)methanone is sourced from PubChem (CID 91830057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).