1-[4-(difluoromethyl)-3-methylpiperidin-2-yl]-2,2-dimethylpropan-1-one

C12H21F2NO — CID 176832844

IUPAC1-[4-(difluoromethyl)-3-methylpiperidin-2-yl]-2,2-dimethylpropan-1-one
SMILESCC1C(C(=O)C(C)(C)C)NCCC1C(F)F
InChIInChI=1S/C12H21F2NO/c1-7-8(11(13)14)5-6-15-9(7)10(16)12(2,3)4/h7-9,11,15H,5-6H2,1-4H3
InChIKeyYPVCNNNAJHOBPW-UHFFFAOYSA-N
MW233.30 g/mol
LogP2.48
Rot. Bonds2

About 1-[4-(difluoromethyl)-3-methylpiperidin-2-yl]-2,2-dimethylpropan-1-one

1-[4-(difluoromethyl)-3-methylpiperidin-2-yl]-2,2-dimethylpropan-1-one (PubChem CID 176832844) has the molecular formula C12H21F2NO and a molecular weight of 233.30 g/mol. Its IUPAC name is 1-[4-(difluoromethyl)-3-methylpiperidin-2-yl]-2,2-dimethylpropan-1-one.

Molecular Properties

Compound Name1-[4-(difluoromethyl)-3-methylpiperidin-2-yl]-2,2-dimethylpropan-1-one
PubChem CID176832844
Molecular FormulaC12H21F2NO
Molecular Weight233.30 g/mol
Exact Mass233.16
IUPAC Name1-[4-(difluoromethyl)-3-methylpiperidin-2-yl]-2,2-dimethylpropan-1-one
SMILESCC1C(C(=O)C(C)(C)C)NCCC1C(F)F
InChIInChI=1S/C12H21F2NO/c1-7-8(11(13)14)5-6-15-9(7)10(16)12(2,3)4/h7-9,11,15H,5-6H2,1-4H3
InChIKeyYPVCNNNAJHOBPW-UHFFFAOYSA-N
XLogP2.48
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.30
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(difluoromethyl)-3-methylpiperidin-2-yl]-2,2-dimethylpropan-1-one?
The IUPAC name of 1-[4-(difluoromethyl)-3-methylpiperidin-2-yl]-2,2-dimethylpropan-1-one (CID 176832844) is 1-[4-(difluoromethyl)-3-methylpiperidin-2-yl]-2,2-dimethylpropan-1-one.
What is the SMILES notation for 1-[4-(difluoromethyl)-3-methylpiperidin-2-yl]-2,2-dimethylpropan-1-one?
The canonical SMILES for 1-[4-(difluoromethyl)-3-methylpiperidin-2-yl]-2,2-dimethylpropan-1-one is CC1C(C(=O)C(C)(C)C)NCCC1C(F)F.
What is the InChIKey of 1-[4-(difluoromethyl)-3-methylpiperidin-2-yl]-2,2-dimethylpropan-1-one?
The InChIKey is YPVCNNNAJHOBPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21F2NO/c1-7-8(11(13)14)5-6-15-9(7)10(16)12(2,3)4/h7-9,11,15H,5-6H2,1-4H3.
What are the key properties of 1-[4-(difluoromethyl)-3-methylpiperidin-2-yl]-2,2-dimethylpropan-1-one?
1-[4-(difluoromethyl)-3-methylpiperidin-2-yl]-2,2-dimethylpropan-1-one has a molecular weight of 233.30 g/mol, XLogP of 2.48, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(difluoromethyl)-3-methylpiperidin-2-yl]-2,2-dimethylpropan-1-one is sourced from PubChem (CID 176832844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).