1-(4-chloro-3-methylpiperidin-1-yl)-3,3-difluorobutan-1-one

C10H16ClF2NO — CID 130709281

IUPAC1-(4-chloro-3-methylpiperidin-1-yl)-3,3-difluorobutan-1-one
SMILESCC1CN(C(=O)CC(C)(F)F)CCC1Cl
InChIInChI=1S/C10H16ClF2NO/c1-7-6-14(4-3-8(7)11)9(15)5-10(2,12)13/h7-8H,3-6H2,1-2H3
InChIKeyQYHZZVJDCIZPBX-UHFFFAOYSA-N
MW239.69 g/mol
LogP2.51
Rot. Bonds2

About 1-(4-chloro-3-methylpiperidin-1-yl)-3,3-difluorobutan-1-one

1-(4-chloro-3-methylpiperidin-1-yl)-3,3-difluorobutan-1-one (PubChem CID 130709281) has the molecular formula C10H16ClF2NO and a molecular weight of 239.69 g/mol. Its IUPAC name is 1-(4-chloro-3-methylpiperidin-1-yl)-3,3-difluorobutan-1-one.

Molecular Properties

Compound Name1-(4-chloro-3-methylpiperidin-1-yl)-3,3-difluorobutan-1-one
PubChem CID130709281
Molecular FormulaC10H16ClF2NO
Molecular Weight239.69 g/mol
Exact Mass239.09
IUPAC Name1-(4-chloro-3-methylpiperidin-1-yl)-3,3-difluorobutan-1-one
SMILESCC1CN(C(=O)CC(C)(F)F)CCC1Cl
InChIInChI=1S/C10H16ClF2NO/c1-7-6-14(4-3-8(7)11)9(15)5-10(2,12)13/h7-8H,3-6H2,1-2H3
InChIKeyQYHZZVJDCIZPBX-UHFFFAOYSA-N
XLogP2.51
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.69
LogP ≤ 52.51
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

3,3-difluoro-1-(3-methylsulfanylpyrrolidin-1-yl)butan-1-one
CID 126793887
(4-chloro-3-methylpiperidin-1-yl)-cyclopropylmethanone
CID 114682955
1-(3-chloropyrrolidin-1-yl)-3,3,3-trifluoropropan-1-one
CID 63397799
1-(4-hydroxy-3-methylpiperidin-1-yl)-3,3-dimethylbutan-1-one
CID 114501416
1-(4-amino-3-methylpiperidin-1-yl)-3,3,3-trifluoropropan-1-one;hydrochloride
CID 119592411
1-(4-chloro-3-methylpiperidin-1-yl)-2-(2,6-difluorophenyl)ethanone
CID 114682990
(4-chloro-3-methylpiperidin-1-yl)-cyclooctylmethanone
CID 114683217
2-adamantyl-(4-chloro-3-methylpiperidin-1-yl)methanone
CID 114683132
1-(4-chloro-3-methylpiperidin-1-yl)-4-phenylbutan-1-one
CID 114683070
1-(4-chloro-3-methylpiperidin-1-yl)-3-(2-methylphenyl)propan-1-one
CID 114683007
1-[3-(aminomethyl)-4-methylpiperidin-1-yl]-3,3-dimethylbutan-1-one
CID 114960628
1-(4-chloro-3-methylpiperidin-1-yl)-2-naphthalen-2-ylethanone
CID 114682890

Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-3-methylpiperidin-1-yl)-3,3-difluorobutan-1-one?
The IUPAC name of 1-(4-chloro-3-methylpiperidin-1-yl)-3,3-difluorobutan-1-one (CID 130709281) is 1-(4-chloro-3-methylpiperidin-1-yl)-3,3-difluorobutan-1-one.
What is the SMILES notation for 1-(4-chloro-3-methylpiperidin-1-yl)-3,3-difluorobutan-1-one?
The canonical SMILES for 1-(4-chloro-3-methylpiperidin-1-yl)-3,3-difluorobutan-1-one is CC1CN(C(=O)CC(C)(F)F)CCC1Cl.
What is the InChIKey of 1-(4-chloro-3-methylpiperidin-1-yl)-3,3-difluorobutan-1-one?
The InChIKey is QYHZZVJDCIZPBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16ClF2NO/c1-7-6-14(4-3-8(7)11)9(15)5-10(2,12)13/h7-8H,3-6H2,1-2H3.
What are the key properties of 1-(4-chloro-3-methylpiperidin-1-yl)-3,3-difluorobutan-1-one?
1-(4-chloro-3-methylpiperidin-1-yl)-3,3-difluorobutan-1-one has a molecular weight of 239.69 g/mol, XLogP of 2.51, 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)-3,3-difluorobutan-1-one is sourced from PubChem (CID 130709281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).