1-(4-chloro-3-methylpiperidin-1-yl)-2-(2,6-difluorophenyl)ethanone

C14H16ClF2NO — CID 114682990

IUPAC1-(4-chloro-3-methylpiperidin-1-yl)-2-(2,6-difluorophenyl)ethanone
SMILESCC1CN(C(=O)Cc2c(F)cccc2F)CCC1Cl
InChIInChI=1S/C14H16ClF2NO/c1-9-8-18(6-5-11(9)15)14(19)7-10-12(16)3-2-4-13(10)17/h2-4,9,11H,5-8H2,1H3
InChIKeyCGJOFHYZNHODSE-UHFFFAOYSA-N
MW287.74 g/mol
LogP2.98
Rot. Bonds2

About 1-(4-chloro-3-methylpiperidin-1-yl)-2-(2,6-difluorophenyl)ethanone

1-(4-chloro-3-methylpiperidin-1-yl)-2-(2,6-difluorophenyl)ethanone (PubChem CID 114682990) has the molecular formula C14H16ClF2NO and a molecular weight of 287.74 g/mol. Its IUPAC name is 1-(4-chloro-3-methylpiperidin-1-yl)-2-(2,6-difluorophenyl)ethanone.

Molecular Properties

Compound Name1-(4-chloro-3-methylpiperidin-1-yl)-2-(2,6-difluorophenyl)ethanone
PubChem CID114682990
Molecular FormulaC14H16ClF2NO
Molecular Weight287.74 g/mol
Exact Mass287.09
IUPAC Name1-(4-chloro-3-methylpiperidin-1-yl)-2-(2,6-difluorophenyl)ethanone
SMILESCC1CN(C(=O)Cc2c(F)cccc2F)CCC1Cl
InChIInChI=1S/C14H16ClF2NO/c1-9-8-18(6-5-11(9)15)14(19)7-10-12(16)3-2-4-13(10)17/h2-4,9,11H,5-8H2,1H3
InChIKeyCGJOFHYZNHODSE-UHFFFAOYSA-N
XLogP2.98
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.74
LogP ≤ 52.98
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-(2,6-difluorophenyl)-1-(4-methylpiperidin-1-yl)ethanone
CID 118398596
2-(2,6-difluorophenyl)-1-[3-(methylamino)pyrrolidin-1-yl]ethanone;hydrochloride
CID 119413951
2-(2,6-difluorophenyl)-1-(3-ethyl-4-hydroxypiperidin-1-yl)ethanone
CID 114510031
1-[(3S)-3-aminopyrrolidin-1-yl]-2-(2,6-difluorophenyl)ethanone;hydrochloride
CID 119934548
1-[3-(aminomethyl)-4-methylpiperidin-1-yl]-2-(2-chloro-6-fluorophenyl)ethanone
CID 114960452
1-(4-chloro-3-methylpiperidin-1-yl)-2-naphthalen-2-ylethanone
CID 114682890
2-(1,2-benzoxazol-3-yl)-1-(4-chloro-3-methylpiperidin-1-yl)ethanone
CID 114682976
2-(2-chloro-6-fluorophenyl)-1-[(3R,5R)-3,5-dimethylpiperidin-1-yl]ethanone
CID 39807762
1-(4-chloro-3-methylpiperidin-1-yl)-3-(2-methylphenyl)propan-1-one
CID 114683007
2-(2,6-difluorophenyl)-1-(4,4-dimethylpiperidin-1-yl)ethanone
CID 118398594
2-(2-chloro-6-fluorophenyl)-1-[(3S,4S)-4-hydroxy-3-(hydroxymethyl)piperidin-1-yl]ethanone
CID 155494157
2-(2-chloro-6-fluorophenyl)-1-[(3S)-3-(triazol-2-yl)pyrrolidin-1-yl]ethanone
CID 124761260

Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-3-methylpiperidin-1-yl)-2-(2,6-difluorophenyl)ethanone?
The IUPAC name of 1-(4-chloro-3-methylpiperidin-1-yl)-2-(2,6-difluorophenyl)ethanone (CID 114682990) is 1-(4-chloro-3-methylpiperidin-1-yl)-2-(2,6-difluorophenyl)ethanone.
What is the SMILES notation for 1-(4-chloro-3-methylpiperidin-1-yl)-2-(2,6-difluorophenyl)ethanone?
The canonical SMILES for 1-(4-chloro-3-methylpiperidin-1-yl)-2-(2,6-difluorophenyl)ethanone is CC1CN(C(=O)Cc2c(F)cccc2F)CCC1Cl.
What is the InChIKey of 1-(4-chloro-3-methylpiperidin-1-yl)-2-(2,6-difluorophenyl)ethanone?
The InChIKey is CGJOFHYZNHODSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClF2NO/c1-9-8-18(6-5-11(9)15)14(19)7-10-12(16)3-2-4-13(10)17/h2-4,9,11H,5-8H2,1H3.
What are the key properties of 1-(4-chloro-3-methylpiperidin-1-yl)-2-(2,6-difluorophenyl)ethanone?
1-(4-chloro-3-methylpiperidin-1-yl)-2-(2,6-difluorophenyl)ethanone has a molecular weight of 287.74 g/mol, XLogP of 2.98, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloro-3-methylpiperidin-1-yl)-2-(2,6-difluorophenyl)ethanone is sourced from PubChem (CID 114682990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).