1-(3,4-difluorophenyl)-3-methyl-3-piperidin-3-ylbutan-2-one

C16H21F2NO — CID 116611258

IUPAC1-(3,4-difluorophenyl)-3-methyl-3-piperidin-3-ylbutan-2-one
SMILESCC(C)(C(=O)Cc1ccc(F)c(F)c1)C1CCCNC1
InChIInChI=1S/C16H21F2NO/c1-16(2,12-4-3-7-19-10-12)15(20)9-11-5-6-13(17)14(18)8-11/h5-6,8,12,19H,3-4,7,9-10H2,1-2H3
InChIKeyHKNDZOLYXRPKLV-UHFFFAOYSA-N
MW281.35 g/mol
LogP3.10
Rot. Bonds4

About 1-(3,4-difluorophenyl)-3-methyl-3-piperidin-3-ylbutan-2-one

1-(3,4-difluorophenyl)-3-methyl-3-piperidin-3-ylbutan-2-one (PubChem CID 116611258) has the molecular formula C16H21F2NO and a molecular weight of 281.35 g/mol. Its IUPAC name is 1-(3,4-difluorophenyl)-3-methyl-3-piperidin-3-ylbutan-2-one.

Molecular Properties

Compound Name1-(3,4-difluorophenyl)-3-methyl-3-piperidin-3-ylbutan-2-one
PubChem CID116611258
Molecular FormulaC16H21F2NO
Molecular Weight281.35 g/mol
Exact Mass281.16
IUPAC Name1-(3,4-difluorophenyl)-3-methyl-3-piperidin-3-ylbutan-2-one
SMILESCC(C)(C(=O)Cc1ccc(F)c(F)c1)C1CCCNC1
InChIInChI=1S/C16H21F2NO/c1-16(2,12-4-3-7-19-10-12)15(20)9-11-5-6-13(17)14(18)8-11/h5-6,8,12,19H,3-4,7,9-10H2,1-2H3
InChIKeyHKNDZOLYXRPKLV-UHFFFAOYSA-N
XLogP3.10
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.35
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(3-bromo-4-fluorophenyl)-3-methyl-3-piperidin-3-ylbutan-2-one
CID 116611174
1-(4-chloro-3-fluorophenyl)-3-methyl-3-piperidin-3-ylbutan-2-one
CID 107890407
1-(2-bromo-3-fluorophenyl)-3-methyl-3-piperidin-3-ylbutan-2-one
CID 116611257
1-(2-chloro-4-fluorophenyl)-3-methyl-3-piperidin-3-ylbutan-2-one
CID 116611204
N-(2,5-difluorophenyl)-2-methyl-2-piperidin-3-ylpropanamide
CID 83198550
1-cyclopentyl-3-methyl-3-piperidin-3-ylbutan-2-one
CID 116611207
1-(2-fluoro-5-methylphenyl)-1-piperidin-3-ylethanol
CID 63586093
1-(7-fluoro-1-benzofuran-2-yl)-2-methyl-2-piperidin-3-ylpropan-1-one
CID 114737366
N-(3-cyano-4-fluorophenyl)-2-methyl-2-piperidin-3-ylpropanamide
CID 83199187
N-(2-fluorophenyl)-2-methyl-2-piperidin-3-ylpropanamide
CID 83031990
N-(4-bromo-3-fluorophenyl)-2-methyl-2-piperidin-3-ylpropanamide
CID 83032094
2,5-dimethyl-2-piperidin-3-ylhex-5-en-3-one
CID 116611253

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-difluorophenyl)-3-methyl-3-piperidin-3-ylbutan-2-one?
The IUPAC name of 1-(3,4-difluorophenyl)-3-methyl-3-piperidin-3-ylbutan-2-one (CID 116611258) is 1-(3,4-difluorophenyl)-3-methyl-3-piperidin-3-ylbutan-2-one.
What is the SMILES notation for 1-(3,4-difluorophenyl)-3-methyl-3-piperidin-3-ylbutan-2-one?
The canonical SMILES for 1-(3,4-difluorophenyl)-3-methyl-3-piperidin-3-ylbutan-2-one is CC(C)(C(=O)Cc1ccc(F)c(F)c1)C1CCCNC1.
What is the InChIKey of 1-(3,4-difluorophenyl)-3-methyl-3-piperidin-3-ylbutan-2-one?
The InChIKey is HKNDZOLYXRPKLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21F2NO/c1-16(2,12-4-3-7-19-10-12)15(20)9-11-5-6-13(17)14(18)8-11/h5-6,8,12,19H,3-4,7,9-10H2,1-2H3.
What are the key properties of 1-(3,4-difluorophenyl)-3-methyl-3-piperidin-3-ylbutan-2-one?
1-(3,4-difluorophenyl)-3-methyl-3-piperidin-3-ylbutan-2-one has a molecular weight of 281.35 g/mol, XLogP of 3.10, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-difluorophenyl)-3-methyl-3-piperidin-3-ylbutan-2-one is sourced from PubChem (CID 116611258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).