4-(3,3-difluoropiperidin-1-yl)butan-2-one

C9H15F2NO — CID 58245670

IUPAC4-(3,3-difluoropiperidin-1-yl)butan-2-one
SMILESCC(=O)CCN1CCCC(F)(F)C1
InChIInChI=1S/C9H15F2NO/c1-8(13)3-6-12-5-2-4-9(10,11)7-12/h2-7H2,1H3
InChIKeyMRIANYHKRQORST-UHFFFAOYSA-N
MW191.22 g/mol
LogP1.70
Rot. Bonds3

About 4-(3,3-difluoropiperidin-1-yl)butan-2-one

4-(3,3-difluoropiperidin-1-yl)butan-2-one (PubChem CID 58245670) has the molecular formula C9H15F2NO and a molecular weight of 191.22 g/mol. Its IUPAC name is 4-(3,3-difluoropiperidin-1-yl)butan-2-one.

Molecular Properties

Compound Name4-(3,3-difluoropiperidin-1-yl)butan-2-one
PubChem CID58245670
Molecular FormulaC9H15F2NO
Molecular Weight191.22 g/mol
Exact Mass191.11
IUPAC Name4-(3,3-difluoropiperidin-1-yl)butan-2-one
SMILESCC(=O)CCN1CCCC(F)(F)C1
InChIInChI=1S/C9H15F2NO/c1-8(13)3-6-12-5-2-4-9(10,11)7-12/h2-7H2,1H3
InChIKeyMRIANYHKRQORST-UHFFFAOYSA-N
XLogP1.70
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.22
LogP ≤ 51.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-Methyl-4-piperidone
CID 74049
1-Ethylpiperidin-4-one
CID 77159
1-(Isopropyl)-4-piperidone
CID 79313
1,1-Dimethyl-4-oxopiperidin-1-ium iodide
CID 11149497
1-Butyl-4-piperidone
CID 89995
1-Propyl-4-piperidone
CID 90006
4-(Piperidin-1-yl)butan-2-one
CID 414358
1,1-Dimethyl-4-oxopiperidinium iodide
CID 422966
4-(Piperidin-1-yl)butan-2-one hydrochloride
CID 24213210
1-(Piperidin-1-yl)pentan-3-one
CID 13224768
1-(2,2,2-Trifluoroethyl)piperidin-4-one
CID 17840009
1-(2,2-Difluoroethyl)piperidin-4-one
CID 47002711

Frequently Asked Questions

What is the IUPAC name of 4-(3,3-difluoropiperidin-1-yl)butan-2-one?
The IUPAC name of 4-(3,3-difluoropiperidin-1-yl)butan-2-one (CID 58245670) is 4-(3,3-difluoropiperidin-1-yl)butan-2-one.
What is the SMILES notation for 4-(3,3-difluoropiperidin-1-yl)butan-2-one?
The canonical SMILES for 4-(3,3-difluoropiperidin-1-yl)butan-2-one is CC(=O)CCN1CCCC(F)(F)C1.
What is the InChIKey of 4-(3,3-difluoropiperidin-1-yl)butan-2-one?
The InChIKey is MRIANYHKRQORST-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15F2NO/c1-8(13)3-6-12-5-2-4-9(10,11)7-12/h2-7H2,1H3.
What are the key properties of 4-(3,3-difluoropiperidin-1-yl)butan-2-one?
4-(3,3-difluoropiperidin-1-yl)butan-2-one has a molecular weight of 191.22 g/mol, XLogP of 1.70, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,3-difluoropiperidin-1-yl)butan-2-one is sourced from PubChem (CID 58245670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).