1-(4,4-difluoropiperidin-1-yl)-3-(2,6,6-trimethylcyclohexen-1-yl)prop-2-en-1-one

C17H25F2NO — CID 66857387

IUPAC1-(4,4-difluoropiperidin-1-yl)-3-(2,6,6-trimethylcyclohexen-1-yl)prop-2-en-1-one
SMILESCC1=C(C=CC(=O)N2CCC(F)(F)CC2)C(C)(C)CCC1
InChIInChI=1S/C17H25F2NO/c1-13-5-4-8-16(2,3)14(13)6-7-15(21)20-11-9-17(18,19)10-12-20/h6-7H,4-5,8-12H2,1-3H3
InChIKeyGDCDMEPLPGELCG-UHFFFAOYSA-N
MW297.39 g/mol
LogP4.33
Rot. Bonds2

About 1-(4,4-difluoropiperidin-1-yl)-3-(2,6,6-trimethylcyclohexen-1-yl)prop-2-en-1-one

1-(4,4-difluoropiperidin-1-yl)-3-(2,6,6-trimethylcyclohexen-1-yl)prop-2-en-1-one (PubChem CID 66857387) has the molecular formula C17H25F2NO and a molecular weight of 297.39 g/mol. Its IUPAC name is 1-(4,4-difluoropiperidin-1-yl)-3-(2,6,6-trimethylcyclohexen-1-yl)prop-2-en-1-one.

Molecular Properties

Compound Name1-(4,4-difluoropiperidin-1-yl)-3-(2,6,6-trimethylcyclohexen-1-yl)prop-2-en-1-one
PubChem CID66857387
Molecular FormulaC17H25F2NO
Molecular Weight297.39 g/mol
Exact Mass297.19
IUPAC Name1-(4,4-difluoropiperidin-1-yl)-3-(2,6,6-trimethylcyclohexen-1-yl)prop-2-en-1-one
SMILESCC1=C(C=CC(=O)N2CCC(F)(F)CC2)C(C)(C)CCC1
InChIInChI=1S/C17H25F2NO/c1-13-5-4-8-16(2,3)14(13)6-7-15(21)20-11-9-17(18,19)10-12-20/h6-7H,4-5,8-12H2,1-3H3
InChIKeyGDCDMEPLPGELCG-UHFFFAOYSA-N
XLogP4.33
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.39
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(4,4-difluoropiperidin-1-yl)-3-(2,6,6-trimethylcyclohexen-1-yl)prop-2-en-1-one?
The IUPAC name of 1-(4,4-difluoropiperidin-1-yl)-3-(2,6,6-trimethylcyclohexen-1-yl)prop-2-en-1-one (CID 66857387) is 1-(4,4-difluoropiperidin-1-yl)-3-(2,6,6-trimethylcyclohexen-1-yl)prop-2-en-1-one.
What is the SMILES notation for 1-(4,4-difluoropiperidin-1-yl)-3-(2,6,6-trimethylcyclohexen-1-yl)prop-2-en-1-one?
The canonical SMILES for 1-(4,4-difluoropiperidin-1-yl)-3-(2,6,6-trimethylcyclohexen-1-yl)prop-2-en-1-one is CC1=C(C=CC(=O)N2CCC(F)(F)CC2)C(C)(C)CCC1.
What is the InChIKey of 1-(4,4-difluoropiperidin-1-yl)-3-(2,6,6-trimethylcyclohexen-1-yl)prop-2-en-1-one?
The InChIKey is GDCDMEPLPGELCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25F2NO/c1-13-5-4-8-16(2,3)14(13)6-7-15(21)20-11-9-17(18,19)10-12-20/h6-7H,4-5,8-12H2,1-3H3.
What are the key properties of 1-(4,4-difluoropiperidin-1-yl)-3-(2,6,6-trimethylcyclohexen-1-yl)prop-2-en-1-one?
1-(4,4-difluoropiperidin-1-yl)-3-(2,6,6-trimethylcyclohexen-1-yl)prop-2-en-1-one has a molecular weight of 297.39 g/mol, XLogP of 4.33, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4,4-difluoropiperidin-1-yl)-3-(2,6,6-trimethylcyclohexen-1-yl)prop-2-en-1-one is sourced from PubChem (CID 66857387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).