(3-chloro-4-methylpiperidin-1-yl)-(2,6-difluoro-3-methylphenyl)methanone

C14H16ClF2NO — CID 102961430

IUPAC(3-chloro-4-methylpiperidin-1-yl)-(2,6-difluoro-3-methylphenyl)methanone
SMILESCc1ccc(F)c(C(=O)N2CCC(C)C(Cl)C2)c1F
InChIInChI=1S/C14H16ClF2NO/c1-8-5-6-18(7-10(8)15)14(19)12-11(16)4-3-9(2)13(12)17/h3-4,8,10H,5-7H2,1-2H3
InChIKeyWPCNXSGUXNVOQJ-UHFFFAOYSA-N
MW287.74 g/mol
LogP3.36
Rot. Bonds1

About (3-chloro-4-methylpiperidin-1-yl)-(2,6-difluoro-3-methylphenyl)methanone

(3-chloro-4-methylpiperidin-1-yl)-(2,6-difluoro-3-methylphenyl)methanone (PubChem CID 102961430) has the molecular formula C14H16ClF2NO and a molecular weight of 287.74 g/mol. Its IUPAC name is (3-chloro-4-methylpiperidin-1-yl)-(2,6-difluoro-3-methylphenyl)methanone.

Molecular Properties

Compound Name(3-chloro-4-methylpiperidin-1-yl)-(2,6-difluoro-3-methylphenyl)methanone
PubChem CID102961430
Molecular FormulaC14H16ClF2NO
Molecular Weight287.74 g/mol
Exact Mass287.09
IUPAC Name(3-chloro-4-methylpiperidin-1-yl)-(2,6-difluoro-3-methylphenyl)methanone
SMILESCc1ccc(F)c(C(=O)N2CCC(C)C(Cl)C2)c1F
InChIInChI=1S/C14H16ClF2NO/c1-8-5-6-18(7-10(8)15)14(19)12-11(16)4-3-9(2)13(12)17/h3-4,8,10H,5-7H2,1-2H3
InChIKeyWPCNXSGUXNVOQJ-UHFFFAOYSA-N
XLogP3.36
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 ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(2,6-difluoro-3-methylphenyl)-(3-hydroxypyrrolidin-1-yl)methanone
CID 82816607
(3-aminopyrrolidin-1-yl)-(2,6-difluoro-3-methylphenyl)methanone
CID 82815863
1-(2,6-difluoro-3-methylbenzoyl)-3-methylpiperidin-4-one
CID 114499849
(3-chloro-4-methylpiperidin-1-yl)-(2,5-difluorophenyl)methanone
CID 102961379
(3-chloro-4-methylpiperidin-1-yl)-(3-fluoro-5-methylphenyl)methanone
CID 102961602
[3-(2-chloroethyl)piperidin-1-yl]-(2,6-difluoro-3-methylphenyl)methanone
CID 82816079
(3-amino-5-methylpiperidin-1-yl)-(2,6-difluoro-3-methylphenyl)methanone
CID 82816396
1-(2,6-difluoro-3-methylbenzoyl)piperidine-4-carbothioamide
CID 82815172
(3-cyclopropyl-3-hydroxyazetidin-1-yl)-(2,6-difluoro-3-methylphenyl)methanone
CID 82815485
(4-chloro-3-fluorophenyl)-(3-chloro-4-methylpiperidin-1-yl)methanone
CID 107994389
[(3aR,5S,6S,7aS)-5,6-dihydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(2,6-difluoro-3-methylphenyl)methanone
CID 56875020
[(3aR,4R,7S,7aS)-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindol-2-yl]-(2,6-difluoro-3-methylphenyl)methanone
CID 56869344

Frequently Asked Questions

What is the IUPAC name of (3-chloro-4-methylpiperidin-1-yl)-(2,6-difluoro-3-methylphenyl)methanone?
The IUPAC name of (3-chloro-4-methylpiperidin-1-yl)-(2,6-difluoro-3-methylphenyl)methanone (CID 102961430) is (3-chloro-4-methylpiperidin-1-yl)-(2,6-difluoro-3-methylphenyl)methanone.
What is the SMILES notation for (3-chloro-4-methylpiperidin-1-yl)-(2,6-difluoro-3-methylphenyl)methanone?
The canonical SMILES for (3-chloro-4-methylpiperidin-1-yl)-(2,6-difluoro-3-methylphenyl)methanone is Cc1ccc(F)c(C(=O)N2CCC(C)C(Cl)C2)c1F.
What is the InChIKey of (3-chloro-4-methylpiperidin-1-yl)-(2,6-difluoro-3-methylphenyl)methanone?
The InChIKey is WPCNXSGUXNVOQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClF2NO/c1-8-5-6-18(7-10(8)15)14(19)12-11(16)4-3-9(2)13(12)17/h3-4,8,10H,5-7H2,1-2H3.
What are the key properties of (3-chloro-4-methylpiperidin-1-yl)-(2,6-difluoro-3-methylphenyl)methanone?
(3-chloro-4-methylpiperidin-1-yl)-(2,6-difluoro-3-methylphenyl)methanone has a molecular weight of 287.74 g/mol, XLogP of 3.36, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chloro-4-methylpiperidin-1-yl)-(2,6-difluoro-3-methylphenyl)methanone is sourced from PubChem (CID 102961430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).