(E)-3-(3,3-difluoro-2,6,6-trimethylcyclohexen-1-yl)-1-piperazin-1-ylprop-2-en-1-one

C16H24F2N2O — CID 66856806

IUPAC(E)-3-(3,3-difluoro-2,6,6-trimethylcyclohexen-1-yl)-1-piperazin-1-ylprop-2-en-1-one
SMILESCC1=C(/C=C/C(=O)N2CCNCC2)C(C)(C)CCC1(F)F
InChIInChI=1S/C16H24F2N2O/c1-12-13(15(2,3)6-7-16(12,17)18)4-5-14(21)20-10-8-19-9-11-20/h4-5,19H,6-11H2,1-3H3/b5-4+
InChIKeyKMKACBGZKPYVGQ-SNAWJCMRSA-N
MW298.38 g/mol
LogP2.75
Rot. Bonds2

About (E)-3-(3,3-difluoro-2,6,6-trimethylcyclohexen-1-yl)-1-piperazin-1-ylprop-2-en-1-one

(E)-3-(3,3-difluoro-2,6,6-trimethylcyclohexen-1-yl)-1-piperazin-1-ylprop-2-en-1-one (PubChem CID 66856806) has the molecular formula C16H24F2N2O and a molecular weight of 298.38 g/mol. Its IUPAC name is (E)-3-(3,3-difluoro-2,6,6-trimethylcyclohexen-1-yl)-1-piperazin-1-ylprop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(3,3-difluoro-2,6,6-trimethylcyclohexen-1-yl)-1-piperazin-1-ylprop-2-en-1-one
PubChem CID66856806
Molecular FormulaC16H24F2N2O
Molecular Weight298.38 g/mol
Exact Mass298.19
IUPAC Name(E)-3-(3,3-difluoro-2,6,6-trimethylcyclohexen-1-yl)-1-piperazin-1-ylprop-2-en-1-one
SMILESCC1=C(/C=C/C(=O)N2CCNCC2)C(C)(C)CCC1(F)F
InChIInChI=1S/C16H24F2N2O/c1-12-13(15(2,3)6-7-16(12,17)18)4-5-14(21)20-10-8-19-9-11-20/h4-5,19H,6-11H2,1-3H3/b5-4+
InChIKeyKMKACBGZKPYVGQ-SNAWJCMRSA-N
XLogP2.75
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.38
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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)-3-(3,3-difluoro-2,6,6-trimethylcyclohexen-1-yl)-1-piperazin-1-ylprop-2-en-1-one?
The IUPAC name of (E)-3-(3,3-difluoro-2,6,6-trimethylcyclohexen-1-yl)-1-piperazin-1-ylprop-2-en-1-one (CID 66856806) is (E)-3-(3,3-difluoro-2,6,6-trimethylcyclohexen-1-yl)-1-piperazin-1-ylprop-2-en-1-one.
What is the SMILES notation for (E)-3-(3,3-difluoro-2,6,6-trimethylcyclohexen-1-yl)-1-piperazin-1-ylprop-2-en-1-one?
The canonical SMILES for (E)-3-(3,3-difluoro-2,6,6-trimethylcyclohexen-1-yl)-1-piperazin-1-ylprop-2-en-1-one is CC1=C(/C=C/C(=O)N2CCNCC2)C(C)(C)CCC1(F)F.
What is the InChIKey of (E)-3-(3,3-difluoro-2,6,6-trimethylcyclohexen-1-yl)-1-piperazin-1-ylprop-2-en-1-one?
The InChIKey is KMKACBGZKPYVGQ-SNAWJCMRSA-N. The full InChI is InChI=1S/C16H24F2N2O/c1-12-13(15(2,3)6-7-16(12,17)18)4-5-14(21)20-10-8-19-9-11-20/h4-5,19H,6-11H2,1-3H3/b5-4+.
What are the key properties of (E)-3-(3,3-difluoro-2,6,6-trimethylcyclohexen-1-yl)-1-piperazin-1-ylprop-2-en-1-one?
(E)-3-(3,3-difluoro-2,6,6-trimethylcyclohexen-1-yl)-1-piperazin-1-ylprop-2-en-1-one has a molecular weight of 298.38 g/mol, XLogP of 2.75, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3,3-difluoro-2,6,6-trimethylcyclohexen-1-yl)-1-piperazin-1-ylprop-2-en-1-one is sourced from PubChem (CID 66856806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).