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

C18H28FNO — CID 126551404

IUPAC(E)-1-(4-fluoro-4-methylpiperidin-1-yl)-3-(2,6,6-trimethylcyclohexen-1-yl)prop-2-en-1-one
SMILESCC1=C(/C=C/C(=O)N2CCC(C)(F)CC2)C(C)(C)CCC1
InChIInChI=1S/C18H28FNO/c1-14-6-5-9-17(2,3)15(14)7-8-16(21)20-12-10-18(4,19)11-13-20/h7-8H,5-6,9-13H2,1-4H3/b8-7+
InChIKeyHDIPTAXEYKIARF-BQYQJAHWSA-N
MW293.43 g/mol
LogP4.42
Rot. Bonds2

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

(E)-1-(4-fluoro-4-methylpiperidin-1-yl)-3-(2,6,6-trimethylcyclohexen-1-yl)prop-2-en-1-one (PubChem CID 126551404) has the molecular formula C18H28FNO and a molecular weight of 293.43 g/mol. Its IUPAC name is (E)-1-(4-fluoro-4-methylpiperidin-1-yl)-3-(2,6,6-trimethylcyclohexen-1-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(4-fluoro-4-methylpiperidin-1-yl)-3-(2,6,6-trimethylcyclohexen-1-yl)prop-2-en-1-one
PubChem CID126551404
Molecular FormulaC18H28FNO
Molecular Weight293.43 g/mol
Exact Mass293.22
IUPAC Name(E)-1-(4-fluoro-4-methylpiperidin-1-yl)-3-(2,6,6-trimethylcyclohexen-1-yl)prop-2-en-1-one
SMILESCC1=C(/C=C/C(=O)N2CCC(C)(F)CC2)C(C)(C)CCC1
InChIInChI=1S/C18H28FNO/c1-14-6-5-9-17(2,3)15(14)7-8-16(21)20-12-10-18(4,19)11-13-20/h7-8H,5-6,9-13H2,1-4H3/b8-7+
InChIKeyHDIPTAXEYKIARF-BQYQJAHWSA-N
XLogP4.42
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.43
LogP ≤ 54.42
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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Related Compounds

(2E,4E,6E,8E)-1-(4,4-difluoropiperidin-1-yl)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraen-1-one
CID 56659509
(2E,4E,6E,8E)-1-(4-fluoropiperidin-1-yl)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraen-1-one
CID 56662960
(2E,4E,6E,8E)-3,7-dimethyl-1-piperidin-1-yl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraen-1-one
CID 56673339
1-[(E)-3-(2,6,6-trimethylcyclohexen-1-yl)prop-2-enoyl]piperidine-4-carboxamide
CID 166634968
1-[(E)-3-(2,6,6-trimethylcyclohexen-1-yl)prop-2-enoyl]piperidine-4-carbonitrile
CID 166634985
(E)-1-(4,4-difluoropiperidin-1-yl)-3-(2,6,6-trimethylcyclohexen-1-yl)prop-2-en-1-one
CID 66857386
1-(4,4-Difluoropiperidin-1-yl)-3-(2,6,6-trimethylcyclohexen-1-yl)prop-2-en-1-one
CID 66857387
(E)-1-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]-3-(2,6,6-trimethylcyclohexen-1-yl)prop-2-en-1-one
CID 87180950
1-[4-(2,2,2-Trifluoroacetyl)piperazin-1-yl]-3-(2,6,6-trimethylcyclohexen-1-yl)prop-2-en-1-one
CID 123450475
2,2-difluoro-1-[4-[(E)-3-(2,6,6-trimethylcyclohexen-1-yl)prop-2-enoyl]piperazin-1-yl]propan-1-one
CID 126551372
(E)-1-(4-acetylpiperazin-1-yl)-3-(3,3-difluoro-2,6,6-trimethylcyclohexen-1-yl)prop-2-en-1-one
CID 126551400
(E)-1-[4-(trifluoromethylsulfanyl)piperazin-1-yl]-3-(2,6,6-trimethylcyclohexen-1-yl)prop-2-en-1-one
CID 138711416

Frequently Asked Questions

What is the IUPAC name of (E)-1-(4-fluoro-4-methylpiperidin-1-yl)-3-(2,6,6-trimethylcyclohexen-1-yl)prop-2-en-1-one?
The IUPAC name of (E)-1-(4-fluoro-4-methylpiperidin-1-yl)-3-(2,6,6-trimethylcyclohexen-1-yl)prop-2-en-1-one (CID 126551404) is (E)-1-(4-fluoro-4-methylpiperidin-1-yl)-3-(2,6,6-trimethylcyclohexen-1-yl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-(4-fluoro-4-methylpiperidin-1-yl)-3-(2,6,6-trimethylcyclohexen-1-yl)prop-2-en-1-one?
The canonical SMILES for (E)-1-(4-fluoro-4-methylpiperidin-1-yl)-3-(2,6,6-trimethylcyclohexen-1-yl)prop-2-en-1-one is CC1=C(/C=C/C(=O)N2CCC(C)(F)CC2)C(C)(C)CCC1.
What is the InChIKey of (E)-1-(4-fluoro-4-methylpiperidin-1-yl)-3-(2,6,6-trimethylcyclohexen-1-yl)prop-2-en-1-one?
The InChIKey is HDIPTAXEYKIARF-BQYQJAHWSA-N. The full InChI is InChI=1S/C18H28FNO/c1-14-6-5-9-17(2,3)15(14)7-8-16(21)20-12-10-18(4,19)11-13-20/h7-8H,5-6,9-13H2,1-4H3/b8-7+.
What are the key properties of (E)-1-(4-fluoro-4-methylpiperidin-1-yl)-3-(2,6,6-trimethylcyclohexen-1-yl)prop-2-en-1-one?
(E)-1-(4-fluoro-4-methylpiperidin-1-yl)-3-(2,6,6-trimethylcyclohexen-1-yl)prop-2-en-1-one has a molecular weight of 293.43 g/mol, XLogP of 4.42, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(4-fluoro-4-methylpiperidin-1-yl)-3-(2,6,6-trimethylcyclohexen-1-yl)prop-2-en-1-one is sourced from PubChem (CID 126551404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).