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

C14H27F2NO2 — CID 164604907

IUPAC1-(4,4-difluoropiperidin-1-yl)butan-1-one;3-methylbutan-2-ol
SMILESCC(C)C(C)O.CCCC(=O)N1CCC(F)(F)CC1
InChIInChI=1S/C9H15F2NO.C5H12O/c1-2-3-8(13)12-6-4-9(10,11)5-7-12;1-4(2)5(3)6/h2-7H2,1H3;4-6H,1-3H3
InChIKeyFDCBCDAFUWYVSW-UHFFFAOYSA-N
MW279.37 g/mol
LogP3.07
Rot. Bonds3

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

1-(4,4-difluoropiperidin-1-yl)butan-1-one;3-methylbutan-2-ol (PubChem CID 164604907) has the molecular formula C14H27F2NO2 and a molecular weight of 279.37 g/mol. Its IUPAC name is 1-(4,4-difluoropiperidin-1-yl)butan-1-one;3-methylbutan-2-ol.

Molecular Properties

Compound Name1-(4,4-difluoropiperidin-1-yl)butan-1-one;3-methylbutan-2-ol
PubChem CID164604907
Molecular FormulaC14H27F2NO2
Molecular Weight279.37 g/mol
Exact Mass279.20
IUPAC Name1-(4,4-difluoropiperidin-1-yl)butan-1-one;3-methylbutan-2-ol
SMILESCC(C)C(C)O.CCCC(=O)N1CCC(F)(F)CC1
InChIInChI=1S/C9H15F2NO.C5H12O/c1-2-3-8(13)12-6-4-9(10,11)5-7-12;1-4(2)5(3)6/h2-7H2,1H3;4-6H,1-3H3
InChIKeyFDCBCDAFUWYVSW-UHFFFAOYSA-N
XLogP3.07
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.37
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

ethane;1-pyrrolidin-1-ylbutan-1-one
CID 142223486
1-(4-amino-4-methylpiperidin-1-yl)butan-1-one;hydrochloride
CID 130718845
2-amino-1-(4,4-difluoropiperidin-1-yl)ethanone;propane
CID 142306583
1-[4-fluoro-4-[(4-methylpiperazin-1-yl)methyl]piperidin-1-yl]butan-1-one
CID 166113245
1-(4,4-diethylpiperidin-1-yl)-4-hydroxypentan-1-one
CID 79192492
1-(6-propan-2-yl-3-azabicyclo[4.1.0]heptan-3-yl)butan-1-one
CID 166140429
1-(4,4-difluoropiperidin-1-yl)-3-methylpentane-1,2-dione
CID 130457668
1-(1,2,5-dithiazepan-5-yl)butan-1-one
CID 131201188
1-piperazin-1-ylbutan-1-one;hydrochloride
CID 67460380
bis(4,4-difluoropiperidin-1-yl)methanone
CID 140517091
8-butanoyl-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 42109419
1-butanoyl-4-phenylpiperidine-4-carboxylic acid
CID 22240994

Frequently Asked Questions

What is the IUPAC name of 1-(4,4-difluoropiperidin-1-yl)butan-1-one;3-methylbutan-2-ol?
The IUPAC name of 1-(4,4-difluoropiperidin-1-yl)butan-1-one;3-methylbutan-2-ol (CID 164604907) is 1-(4,4-difluoropiperidin-1-yl)butan-1-one;3-methylbutan-2-ol.
What is the SMILES notation for 1-(4,4-difluoropiperidin-1-yl)butan-1-one;3-methylbutan-2-ol?
The canonical SMILES for 1-(4,4-difluoropiperidin-1-yl)butan-1-one;3-methylbutan-2-ol is CC(C)C(C)O.CCCC(=O)N1CCC(F)(F)CC1.
What is the InChIKey of 1-(4,4-difluoropiperidin-1-yl)butan-1-one;3-methylbutan-2-ol?
The InChIKey is FDCBCDAFUWYVSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15F2NO.C5H12O/c1-2-3-8(13)12-6-4-9(10,11)5-7-12;1-4(2)5(3)6/h2-7H2,1H3;4-6H,1-3H3.
What are the key properties of 1-(4,4-difluoropiperidin-1-yl)butan-1-one;3-methylbutan-2-ol?
1-(4,4-difluoropiperidin-1-yl)butan-1-one;3-methylbutan-2-ol has a molecular weight of 279.37 g/mol, XLogP of 3.07, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4,4-difluoropiperidin-1-yl)butan-1-one;3-methylbutan-2-ol is sourced from PubChem (CID 164604907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).