3-[4-(trifluoromethylsulfonyl)piperazin-1-yl]-3-(2,6,6-trimethylcyclohexen-1-yl)prop-2-enal

C17H25F3N2O3S — CID 123228521

IUPAC3-[4-(trifluoromethylsulfonyl)piperazin-1-yl]-3-(2,6,6-trimethylcyclohexen-1-yl)prop-2-enal
SMILESCC1=C(C(=CC=O)N2CCN(S(=O)(=O)C(F)(F)F)CC2)C(C)(C)CCC1
InChIInChI=1S/C17H25F3N2O3S/c1-13-5-4-7-16(2,3)15(13)14(6-12-23)21-8-10-22(11-9-21)26(24,25)17(18,19)20/h6,12H,4-5,7-11H2,1-3H3
InChIKeyMOPUUGUROCGBIA-UHFFFAOYSA-N
MW394.46 g/mol
LogP3.06
Rot. Bonds4

About 3-[4-(trifluoromethylsulfonyl)piperazin-1-yl]-3-(2,6,6-trimethylcyclohexen-1-yl)prop-2-enal

3-[4-(trifluoromethylsulfonyl)piperazin-1-yl]-3-(2,6,6-trimethylcyclohexen-1-yl)prop-2-enal (PubChem CID 123228521) has the molecular formula C17H25F3N2O3S and a molecular weight of 394.46 g/mol. Its IUPAC name is 3-[4-(trifluoromethylsulfonyl)piperazin-1-yl]-3-(2,6,6-trimethylcyclohexen-1-yl)prop-2-enal.

Molecular Properties

Compound Name3-[4-(trifluoromethylsulfonyl)piperazin-1-yl]-3-(2,6,6-trimethylcyclohexen-1-yl)prop-2-enal
PubChem CID123228521
Molecular FormulaC17H25F3N2O3S
Molecular Weight394.46 g/mol
Exact Mass394.15
IUPAC Name3-[4-(trifluoromethylsulfonyl)piperazin-1-yl]-3-(2,6,6-trimethylcyclohexen-1-yl)prop-2-enal
SMILESCC1=C(C(=CC=O)N2CCN(S(=O)(=O)C(F)(F)F)CC2)C(C)(C)CCC1
InChIInChI=1S/C17H25F3N2O3S/c1-13-5-4-7-16(2,3)15(13)14(6-12-23)21-8-10-22(11-9-21)26(24,25)17(18,19)20/h6,12H,4-5,7-11H2,1-3H3
InChIKeyMOPUUGUROCGBIA-UHFFFAOYSA-N
XLogP3.06
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.46
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-methyl-1-(trifluoromethylsulfonyl)piperidin-4-ol
CID 81103098
(2,3,4,5,6-pentafluorophenyl)-(2,6,6-trimethylcyclohexen-1-yl)methanone
CID 54759919
3-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)but-2-enal
CID 141476542
(2,6,6-trimethylcyclohexen-1-yl) trifluoromethanesulfonate
CID 11043899
(4E)-3-methyl-5-(2,6,6-trimethylcyclohexen-1-yl)penta-2,4-dienal
CID 148810051
(2E,4E,6Z,8Z)-6-fluoro-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenal
CID 23235045
2,6,6-tri((113C)methyl)(1,2,3,4,5,6-13C6)cyclohexene-1-carbaldehyde
CID 11228964
(E)-1-(2,6,6-trimethylcyclohexen-1-yl)pent-2-en-1-one
CID 23338010
3,3-dimethyl-1-(trifluoromethylsulfonyl)azetidine
CID 123629088
3,6,7-trimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenal
CID 85168993
(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenal;(2Z,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenal
CID 162052788
(2E,4E,6Z,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenal
CID 6436082

Frequently Asked Questions

What is the IUPAC name of 3-[4-(trifluoromethylsulfonyl)piperazin-1-yl]-3-(2,6,6-trimethylcyclohexen-1-yl)prop-2-enal?
The IUPAC name of 3-[4-(trifluoromethylsulfonyl)piperazin-1-yl]-3-(2,6,6-trimethylcyclohexen-1-yl)prop-2-enal (CID 123228521) is 3-[4-(trifluoromethylsulfonyl)piperazin-1-yl]-3-(2,6,6-trimethylcyclohexen-1-yl)prop-2-enal.
What is the SMILES notation for 3-[4-(trifluoromethylsulfonyl)piperazin-1-yl]-3-(2,6,6-trimethylcyclohexen-1-yl)prop-2-enal?
The canonical SMILES for 3-[4-(trifluoromethylsulfonyl)piperazin-1-yl]-3-(2,6,6-trimethylcyclohexen-1-yl)prop-2-enal is CC1=C(C(=CC=O)N2CCN(S(=O)(=O)C(F)(F)F)CC2)C(C)(C)CCC1.
What is the InChIKey of 3-[4-(trifluoromethylsulfonyl)piperazin-1-yl]-3-(2,6,6-trimethylcyclohexen-1-yl)prop-2-enal?
The InChIKey is MOPUUGUROCGBIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25F3N2O3S/c1-13-5-4-7-16(2,3)15(13)14(6-12-23)21-8-10-22(11-9-21)26(24,25)17(18,19)20/h6,12H,4-5,7-11H2,1-3H3.
What are the key properties of 3-[4-(trifluoromethylsulfonyl)piperazin-1-yl]-3-(2,6,6-trimethylcyclohexen-1-yl)prop-2-enal?
3-[4-(trifluoromethylsulfonyl)piperazin-1-yl]-3-(2,6,6-trimethylcyclohexen-1-yl)prop-2-enal has a molecular weight of 394.46 g/mol, XLogP of 3.06, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(trifluoromethylsulfonyl)piperazin-1-yl]-3-(2,6,6-trimethylcyclohexen-1-yl)prop-2-enal is sourced from PubChem (CID 123228521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).