1-[(2Z,4E,6Z)-octa-2,4,6-trien-4-yl]-3-(2,2,2-trifluoroethyl)-3-azabicyclo[3.1.0]hexane

C15H20F3N — CID 143290474

IUPAC1-[(2Z,4E,6Z)-octa-2,4,6-trien-4-yl]-3-(2,2,2-trifluoroethyl)-3-azabicyclo[3.1.0]hexane
SMILESC/C=C\C=C(/C=C\C)C12CC1CN(CC(F)(F)F)C2
InChIInChI=1S/C15H20F3N/c1-3-5-7-12(6-4-2)14-8-13(14)9-19(10-14)11-15(16,17)18/h3-7,13H,8-11H2,1-2H3/b5-3-,6-4-,12-7+
InChIKeyXJCYASHEVGGEQX-WFYFVCBASA-N
MW271.33 g/mol
LogP3.95
Rot. Bonds4

About 1-[(2Z,4E,6Z)-octa-2,4,6-trien-4-yl]-3-(2,2,2-trifluoroethyl)-3-azabicyclo[3.1.0]hexane

1-[(2Z,4E,6Z)-octa-2,4,6-trien-4-yl]-3-(2,2,2-trifluoroethyl)-3-azabicyclo[3.1.0]hexane (PubChem CID 143290474) has the molecular formula C15H20F3N and a molecular weight of 271.33 g/mol. Its IUPAC name is 1-[(2Z,4E,6Z)-octa-2,4,6-trien-4-yl]-3-(2,2,2-trifluoroethyl)-3-azabicyclo[3.1.0]hexane.

Molecular Properties

Compound Name1-[(2Z,4E,6Z)-octa-2,4,6-trien-4-yl]-3-(2,2,2-trifluoroethyl)-3-azabicyclo[3.1.0]hexane
PubChem CID143290474
Molecular FormulaC15H20F3N
Molecular Weight271.33 g/mol
Exact Mass271.15
IUPAC Name1-[(2Z,4E,6Z)-octa-2,4,6-trien-4-yl]-3-(2,2,2-trifluoroethyl)-3-azabicyclo[3.1.0]hexane
SMILESC/C=C\C=C(/C=C\C)C12CC1CN(CC(F)(F)F)C2
InChIInChI=1S/C15H20F3N/c1-3-5-7-12(6-4-2)14-8-13(14)9-19(10-14)11-15(16,17)18/h3-7,13H,8-11H2,1-2H3/b5-3-,6-4-,12-7+
InChIKeyXJCYASHEVGGEQX-WFYFVCBASA-N
XLogP3.95
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.33
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-[4-(4,4-Difluoropiperidin-1-yl)cyclohexa-1,5-dien-1-yl]-3-ethyl-3-azabicyclo[3.1.0]hexane
CID 70813978
1-[4-(3,3-Difluoropyrrolidin-1-yl)cyclohexa-1,5-dien-1-yl]-3-ethyl-3-azabicyclo[3.1.0]hexane
CID 70814042
1-(4-Methylcyclohexa-1,5-dien-1-yl)-3-(2,2,2-trifluoroethyl)-3-azabicyclo[3.1.0]hexane
CID 71216739
1-[(2Z,4E)-4-(difluoromethyl)hepta-2,4,6-trienyl]-3-azabicyclo[3.1.0]hexane
CID 88999694
2-ethyl-8-(trifluoromethyl)-3,4,8,8a-tetrahydro-1H-isoquinoline
CID 89514082
(1S,5R)-1-[4-chloro-1-methyl-5-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-3-methyl-3-azabicyclo[3.1.0]hexane
CID 130346851
(1S,5R)-1-(4-chloro-5-fluoro-1-methylcyclohexa-2,4-dien-1-yl)-3-methyl-3-azabicyclo[3.1.0]hexane
CID 130346852
(1S,5R)-1-[(3Z,5Z)-5,6-difluorohepta-1,3,5-trien-2-yl]-3-ethyl-3-azabicyclo[3.1.0]hexane
CID 135291097
(1S,5R)-1-[(3Z,5Z)-5-chloro-7,7,7-trifluoro-6-methylhepta-1,3,5-trien-2-yl]-3-azabicyclo[3.1.0]hexane
CID 135292670
2-Methyl-1-[[6-methyl-2,6-bis(trifluoromethyl)cyclohexa-2,4-dien-1-yl]methyl]pyrrolidine
CID 142809241
(1S)-3-(3-chloropropyl)-1-[2-fluoro-4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]-3-azabicyclo[3.1.0]hexane
CID 143091852
ethane;1-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-3-(2,2,2-trifluoroethyl)-3-azabicyclo[3.1.0]hexane
CID 143290463

Frequently Asked Questions

What is the IUPAC name of 1-[(2Z,4E,6Z)-octa-2,4,6-trien-4-yl]-3-(2,2,2-trifluoroethyl)-3-azabicyclo[3.1.0]hexane?
The IUPAC name of 1-[(2Z,4E,6Z)-octa-2,4,6-trien-4-yl]-3-(2,2,2-trifluoroethyl)-3-azabicyclo[3.1.0]hexane (CID 143290474) is 1-[(2Z,4E,6Z)-octa-2,4,6-trien-4-yl]-3-(2,2,2-trifluoroethyl)-3-azabicyclo[3.1.0]hexane.
What is the SMILES notation for 1-[(2Z,4E,6Z)-octa-2,4,6-trien-4-yl]-3-(2,2,2-trifluoroethyl)-3-azabicyclo[3.1.0]hexane?
The canonical SMILES for 1-[(2Z,4E,6Z)-octa-2,4,6-trien-4-yl]-3-(2,2,2-trifluoroethyl)-3-azabicyclo[3.1.0]hexane is C/C=C\C=C(/C=C\C)C12CC1CN(CC(F)(F)F)C2.
What is the InChIKey of 1-[(2Z,4E,6Z)-octa-2,4,6-trien-4-yl]-3-(2,2,2-trifluoroethyl)-3-azabicyclo[3.1.0]hexane?
The InChIKey is XJCYASHEVGGEQX-WFYFVCBASA-N. The full InChI is InChI=1S/C15H20F3N/c1-3-5-7-12(6-4-2)14-8-13(14)9-19(10-14)11-15(16,17)18/h3-7,13H,8-11H2,1-2H3/b5-3-,6-4-,12-7+.
What are the key properties of 1-[(2Z,4E,6Z)-octa-2,4,6-trien-4-yl]-3-(2,2,2-trifluoroethyl)-3-azabicyclo[3.1.0]hexane?
1-[(2Z,4E,6Z)-octa-2,4,6-trien-4-yl]-3-(2,2,2-trifluoroethyl)-3-azabicyclo[3.1.0]hexane has a molecular weight of 271.33 g/mol, XLogP of 3.95, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2Z,4E,6Z)-octa-2,4,6-trien-4-yl]-3-(2,2,2-trifluoroethyl)-3-azabicyclo[3.1.0]hexane is sourced from PubChem (CID 143290474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).