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

C17H25F2NO — CID 66857386

IUPAC(E)-1-(4,4-difluoropiperidin-1-yl)-3-(2,6,6-trimethylcyclohexen-1-yl)prop-2-en-1-one
SMILESCC1=C(/C=C/C(=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/b7-6+
InChIKeyGDCDMEPLPGELCG-VOTSOKGWSA-N
MW297.39 g/mol
LogP4.33
Rot. Bonds2

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

(E)-1-(4,4-difluoropiperidin-1-yl)-3-(2,6,6-trimethylcyclohexen-1-yl)prop-2-en-1-one (PubChem CID 66857386) has the molecular formula C17H25F2NO and a molecular weight of 297.39 g/mol. Its IUPAC name is (E)-1-(4,4-difluoropiperidin-1-yl)-3-(2,6,6-trimethylcyclohexen-1-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(4,4-difluoropiperidin-1-yl)-3-(2,6,6-trimethylcyclohexen-1-yl)prop-2-en-1-one
PubChem CID66857386
Molecular FormulaC17H25F2NO
Molecular Weight297.39 g/mol
Exact Mass297.19
IUPAC Name(E)-1-(4,4-difluoropiperidin-1-yl)-3-(2,6,6-trimethylcyclohexen-1-yl)prop-2-en-1-one
SMILESCC1=C(/C=C/C(=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/b7-6+
InChIKeyGDCDMEPLPGELCG-VOTSOKGWSA-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 (E)-1-(4,4-difluoropiperidin-1-yl)-3-(2,6,6-trimethylcyclohexen-1-yl)prop-2-en-1-one?
The IUPAC name of (E)-1-(4,4-difluoropiperidin-1-yl)-3-(2,6,6-trimethylcyclohexen-1-yl)prop-2-en-1-one (CID 66857386) is (E)-1-(4,4-difluoropiperidin-1-yl)-3-(2,6,6-trimethylcyclohexen-1-yl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-(4,4-difluoropiperidin-1-yl)-3-(2,6,6-trimethylcyclohexen-1-yl)prop-2-en-1-one?
The canonical SMILES for (E)-1-(4,4-difluoropiperidin-1-yl)-3-(2,6,6-trimethylcyclohexen-1-yl)prop-2-en-1-one is CC1=C(/C=C/C(=O)N2CCC(F)(F)CC2)C(C)(C)CCC1.
What is the InChIKey of (E)-1-(4,4-difluoropiperidin-1-yl)-3-(2,6,6-trimethylcyclohexen-1-yl)prop-2-en-1-one?
The InChIKey is GDCDMEPLPGELCG-VOTSOKGWSA-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/b7-6+.
What are the key properties of (E)-1-(4,4-difluoropiperidin-1-yl)-3-(2,6,6-trimethylcyclohexen-1-yl)prop-2-en-1-one?
(E)-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 (E)-1-(4,4-difluoropiperidin-1-yl)-3-(2,6,6-trimethylcyclohexen-1-yl)prop-2-en-1-one is sourced from PubChem (CID 66857386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).