(2S)-3,3-difluoro-2-methyl-1-(4-methylidenepiperidin-1-yl)butan-1-one

C11H17F2NO — CID 129348468

IUPAC(2S)-3,3-difluoro-2-methyl-1-(4-methylidenepiperidin-1-yl)butan-1-one
SMILESC=C1CCN(C(=O)[C@H](C)C(C)(F)F)CC1
InChIInChI=1S/C11H17F2NO/c1-8-4-6-14(7-5-8)10(15)9(2)11(3,12)13/h9H,1,4-7H2,2-3H3/t9-/m0/s1
InChIKeyDKPPRTALAARBBT-VIFPVBQESA-N
MW217.26 g/mol
LogP2.46
Rot. Bonds2

About (2S)-3,3-difluoro-2-methyl-1-(4-methylidenepiperidin-1-yl)butan-1-one

(2S)-3,3-difluoro-2-methyl-1-(4-methylidenepiperidin-1-yl)butan-1-one (PubChem CID 129348468) has the molecular formula C11H17F2NO and a molecular weight of 217.26 g/mol. Its IUPAC name is (2S)-3,3-difluoro-2-methyl-1-(4-methylidenepiperidin-1-yl)butan-1-one.

Molecular Properties

Compound Name(2S)-3,3-difluoro-2-methyl-1-(4-methylidenepiperidin-1-yl)butan-1-one
PubChem CID129348468
Molecular FormulaC11H17F2NO
Molecular Weight217.26 g/mol
Exact Mass217.13
IUPAC Name(2S)-3,3-difluoro-2-methyl-1-(4-methylidenepiperidin-1-yl)butan-1-one
SMILESC=C1CCN(C(=O)[C@H](C)C(C)(F)F)CC1
InChIInChI=1S/C11H17F2NO/c1-8-4-6-14(7-5-8)10(15)9(2)11(3,12)13/h9H,1,4-7H2,2-3H3/t9-/m0/s1
InChIKeyDKPPRTALAARBBT-VIFPVBQESA-N
XLogP2.46
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.26
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-(4-Prop-1-en-2-ylpiperidin-1-yl)ethanone
CID 89385966
1-[(3S)-4,4-difluoro-3-methylpiperidin-1-yl]pent-4-en-1-one
CID 125143337
2,2,2-Trifluoro-1-(4-methylidenepiperidin-1-yl)ethanone
CID 58902712
1-(3,3-Difluoropiperidin-1-yl)-3-methylbutan-1-one
CID 59665207
1-(4,4-Difluoropiperidin-1-yl)-3-methylbutan-1-one
CID 59665235
N-(3,3-difluoropropyl)-3-methyl-2-methylidene-N-propylbutanamide
CID 89352169
3,4-Dimethyl-5-methylidene-1-(2,2,2-trifluoroethyl)piperidin-2-one
CID 117883296
1-(4-Ethylpiperidin-1-yl)-3-methyl-2-(trifluoromethyl)but-3-en-1-one
CID 123157041
2,2-Dimethyl-1-[4-(3,3,3-trifluoroprop-1-en-2-yl)piperidin-1-yl]propan-1-one
CID 126750241
2,2-dimethyl-1-[4-[(Z)-1,1,1-trifluorobut-2-en-2-yl]piperidin-1-yl]propan-1-one
CID 126750316
1-[4-[(Z)-1,1,1-trifluorobut-2-en-2-yl]piperidin-1-yl]ethanone
CID 126758347
1-[4-(3,3,3-Trifluoroprop-1-en-2-yl)piperidin-1-yl]ethanone
CID 126758452

Frequently Asked Questions

What is the IUPAC name of (2S)-3,3-difluoro-2-methyl-1-(4-methylidenepiperidin-1-yl)butan-1-one?
The IUPAC name of (2S)-3,3-difluoro-2-methyl-1-(4-methylidenepiperidin-1-yl)butan-1-one (CID 129348468) is (2S)-3,3-difluoro-2-methyl-1-(4-methylidenepiperidin-1-yl)butan-1-one.
What is the SMILES notation for (2S)-3,3-difluoro-2-methyl-1-(4-methylidenepiperidin-1-yl)butan-1-one?
The canonical SMILES for (2S)-3,3-difluoro-2-methyl-1-(4-methylidenepiperidin-1-yl)butan-1-one is C=C1CCN(C(=O)[C@H](C)C(C)(F)F)CC1.
What is the InChIKey of (2S)-3,3-difluoro-2-methyl-1-(4-methylidenepiperidin-1-yl)butan-1-one?
The InChIKey is DKPPRTALAARBBT-VIFPVBQESA-N. The full InChI is InChI=1S/C11H17F2NO/c1-8-4-6-14(7-5-8)10(15)9(2)11(3,12)13/h9H,1,4-7H2,2-3H3/t9-/m0/s1.
What are the key properties of (2S)-3,3-difluoro-2-methyl-1-(4-methylidenepiperidin-1-yl)butan-1-one?
(2S)-3,3-difluoro-2-methyl-1-(4-methylidenepiperidin-1-yl)butan-1-one has a molecular weight of 217.26 g/mol, XLogP of 2.46, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3,3-difluoro-2-methyl-1-(4-methylidenepiperidin-1-yl)butan-1-one is sourced from PubChem (CID 129348468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).