(E)-1-[4-(trifluoromethylsulfanyl)piperazin-1-yl]-3-(2,6,6-trimethylcyclohexen-1-yl)prop-2-en-1-one

C17H25F3N2OS — CID 138711416

IUPAC(E)-1-[4-(trifluoromethylsulfanyl)piperazin-1-yl]-3-(2,6,6-trimethylcyclohexen-1-yl)prop-2-en-1-one
SMILESCC1=C(/C=C/C(=O)N2CCN(SC(F)(F)F)CC2)C(C)(C)CCC1
InChIInChI=1S/C17H25F3N2OS/c1-13-5-4-8-16(2,3)14(13)6-7-15(23)21-9-11-22(12-10-21)24-17(18,19)20/h6-7H,4-5,8-12H2,1-3H3/b7-6+
InChIKeyFJMIEDOZOUKCJC-VOTSOKGWSA-N
MW362.46 g/mol
LogP4.38
Rot. Bonds3

About (E)-1-[4-(trifluoromethylsulfanyl)piperazin-1-yl]-3-(2,6,6-trimethylcyclohexen-1-yl)prop-2-en-1-one

(E)-1-[4-(trifluoromethylsulfanyl)piperazin-1-yl]-3-(2,6,6-trimethylcyclohexen-1-yl)prop-2-en-1-one (PubChem CID 138711416) has the molecular formula C17H25F3N2OS and a molecular weight of 362.46 g/mol. Its IUPAC name is (E)-1-[4-(trifluoromethylsulfanyl)piperazin-1-yl]-3-(2,6,6-trimethylcyclohexen-1-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[4-(trifluoromethylsulfanyl)piperazin-1-yl]-3-(2,6,6-trimethylcyclohexen-1-yl)prop-2-en-1-one
PubChem CID138711416
Molecular FormulaC17H25F3N2OS
Molecular Weight362.46 g/mol
Exact Mass362.16
IUPAC Name(E)-1-[4-(trifluoromethylsulfanyl)piperazin-1-yl]-3-(2,6,6-trimethylcyclohexen-1-yl)prop-2-en-1-one
SMILESCC1=C(/C=C/C(=O)N2CCN(SC(F)(F)F)CC2)C(C)(C)CCC1
InChIInChI=1S/C17H25F3N2OS/c1-13-5-4-8-16(2,3)14(13)6-7-15(23)21-9-11-22(12-10-21)24-17(18,19)20/h6-7H,4-5,8-12H2,1-3H3/b7-6+
InChIKeyFJMIEDOZOUKCJC-VOTSOKGWSA-N
XLogP4.38
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.46
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-1-[4-(trifluoromethylsulfanyl)piperazin-1-yl]-3-(2,6,6-trimethylcyclohexen-1-yl)prop-2-en-1-one?
The IUPAC name of (E)-1-[4-(trifluoromethylsulfanyl)piperazin-1-yl]-3-(2,6,6-trimethylcyclohexen-1-yl)prop-2-en-1-one (CID 138711416) is (E)-1-[4-(trifluoromethylsulfanyl)piperazin-1-yl]-3-(2,6,6-trimethylcyclohexen-1-yl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-[4-(trifluoromethylsulfanyl)piperazin-1-yl]-3-(2,6,6-trimethylcyclohexen-1-yl)prop-2-en-1-one?
The canonical SMILES for (E)-1-[4-(trifluoromethylsulfanyl)piperazin-1-yl]-3-(2,6,6-trimethylcyclohexen-1-yl)prop-2-en-1-one is CC1=C(/C=C/C(=O)N2CCN(SC(F)(F)F)CC2)C(C)(C)CCC1.
What is the InChIKey of (E)-1-[4-(trifluoromethylsulfanyl)piperazin-1-yl]-3-(2,6,6-trimethylcyclohexen-1-yl)prop-2-en-1-one?
The InChIKey is FJMIEDOZOUKCJC-VOTSOKGWSA-N. The full InChI is InChI=1S/C17H25F3N2OS/c1-13-5-4-8-16(2,3)14(13)6-7-15(23)21-9-11-22(12-10-21)24-17(18,19)20/h6-7H,4-5,8-12H2,1-3H3/b7-6+.
What are the key properties of (E)-1-[4-(trifluoromethylsulfanyl)piperazin-1-yl]-3-(2,6,6-trimethylcyclohexen-1-yl)prop-2-en-1-one?
(E)-1-[4-(trifluoromethylsulfanyl)piperazin-1-yl]-3-(2,6,6-trimethylcyclohexen-1-yl)prop-2-en-1-one has a molecular weight of 362.46 g/mol, XLogP of 4.38, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[4-(trifluoromethylsulfanyl)piperazin-1-yl]-3-(2,6,6-trimethylcyclohexen-1-yl)prop-2-en-1-one is sourced from PubChem (CID 138711416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).