(2-chloro-5,6-difluoro-3-methylphenyl)-[(2S)-2-methylpiperidin-1-yl]methanone

C14H16ClF2NO — CID 876122

IUPAC(2-chloro-5,6-difluoro-3-methylphenyl)-[(2S)-2-methylpiperidin-1-yl]methanone
SMILESCc1cc(F)c(F)c(C(=O)N2CCCC[C@@H]2C)c1Cl
InChIInChI=1S/C14H16ClF2NO/c1-8-7-10(16)13(17)11(12(8)15)14(19)18-6-4-3-5-9(18)2/h7,9H,3-6H2,1-2H3/t9-/m0/s1
InChIKeyNXPGHOPHBLZKAI-VIFPVBQESA-N
MW287.74 g/mol
LogP3.94
Rot. Bonds1

About (2-chloro-5,6-difluoro-3-methylphenyl)-[(2S)-2-methylpiperidin-1-yl]methanone

(2-chloro-5,6-difluoro-3-methylphenyl)-[(2S)-2-methylpiperidin-1-yl]methanone (PubChem CID 876122) has the molecular formula C14H16ClF2NO and a molecular weight of 287.74 g/mol. Its IUPAC name is (2-chloro-5,6-difluoro-3-methylphenyl)-[(2S)-2-methylpiperidin-1-yl]methanone.

Molecular Properties

Compound Name(2-chloro-5,6-difluoro-3-methylphenyl)-[(2S)-2-methylpiperidin-1-yl]methanone
PubChem CID876122
Molecular FormulaC14H16ClF2NO
Molecular Weight287.74 g/mol
Exact Mass287.09
IUPAC Name(2-chloro-5,6-difluoro-3-methylphenyl)-[(2S)-2-methylpiperidin-1-yl]methanone
SMILESCc1cc(F)c(F)c(C(=O)N2CCCC[C@@H]2C)c1Cl
InChIInChI=1S/C14H16ClF2NO/c1-8-7-10(16)13(17)11(12(8)15)14(19)18-6-4-3-5-9(18)2/h7,9H,3-6H2,1-2H3/t9-/m0/s1
InChIKeyNXPGHOPHBLZKAI-VIFPVBQESA-N
XLogP3.94
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.74
LogP ≤ 53.94
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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Related Compounds

(2,3-difluoro-5-methylphenyl)-(2-methylpiperidin-1-yl)methanone
CID 593303
[3,5-dichloro-4-[(2R)-2-methylpiperidine-1-carbonyl]phenyl]-[(2R)-2-methylpiperidin-1-yl]methanone
CID 94071084
2-chloro-5,6-difluoro-3-(2-methylpyrrolidine-1-carbonyl)benzenesulfonamide
CID 65388382
3-fluoro-2-methyl-5-(2-methylpiperidine-1-carbonyl)benzenesulfonyl chloride
CID 65368363
[(2S)-2-methylpiperidin-1-yl]-(3,4,5-trichlorophenyl)methanone
CID 94861975
(4-bromo-2-fluoro-5-methylphenyl)-(2-methylpiperidin-1-yl)methanone
CID 167312115
(3-amino-5-fluoro-4-methylphenyl)-(2-methylpiperidin-1-yl)methanone
CID 60861512
(5-chloro-2-fluorophenyl)-(2-methylpyrrolidin-1-yl)methanone
CID 61146717
(2,4-dimethylfuran-3-yl)-(2-methylpiperidin-1-yl)methanone
CID 84580898
2,5-difluoro-3-(2-methylpiperidine-1-carbonyl)benzenesulfonyl chloride
CID 65369072
(2,4-difluorophenyl)-[(2R)-2-methylpiperidin-1-yl]methanone
CID 2347956
(6-chloro-2-methylpyrimidin-4-yl)-[(2R)-2-methylpiperidin-1-yl]methanone
CID 97458045

Frequently Asked Questions

What is the IUPAC name of (2-chloro-5,6-difluoro-3-methylphenyl)-[(2S)-2-methylpiperidin-1-yl]methanone?
The IUPAC name of (2-chloro-5,6-difluoro-3-methylphenyl)-[(2S)-2-methylpiperidin-1-yl]methanone (CID 876122) is (2-chloro-5,6-difluoro-3-methylphenyl)-[(2S)-2-methylpiperidin-1-yl]methanone.
What is the SMILES notation for (2-chloro-5,6-difluoro-3-methylphenyl)-[(2S)-2-methylpiperidin-1-yl]methanone?
The canonical SMILES for (2-chloro-5,6-difluoro-3-methylphenyl)-[(2S)-2-methylpiperidin-1-yl]methanone is Cc1cc(F)c(F)c(C(=O)N2CCCC[C@@H]2C)c1Cl.
What is the InChIKey of (2-chloro-5,6-difluoro-3-methylphenyl)-[(2S)-2-methylpiperidin-1-yl]methanone?
The InChIKey is NXPGHOPHBLZKAI-VIFPVBQESA-N. The full InChI is InChI=1S/C14H16ClF2NO/c1-8-7-10(16)13(17)11(12(8)15)14(19)18-6-4-3-5-9(18)2/h7,9H,3-6H2,1-2H3/t9-/m0/s1.
What are the key properties of (2-chloro-5,6-difluoro-3-methylphenyl)-[(2S)-2-methylpiperidin-1-yl]methanone?
(2-chloro-5,6-difluoro-3-methylphenyl)-[(2S)-2-methylpiperidin-1-yl]methanone has a molecular weight of 287.74 g/mol, XLogP of 3.94, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chloro-5,6-difluoro-3-methylphenyl)-[(2S)-2-methylpiperidin-1-yl]methanone is sourced from PubChem (CID 876122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).