ethane;1-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-3-(2,2,2-trifluoroethyl)-3-azabicyclo[3.1.0]hexane

C16H24F3N — CID 143290463

IUPACethane;1-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-3-(2,2,2-trifluoroethyl)-3-azabicyclo[3.1.0]hexane
SMILESC=C/C=C(\C=C/C)C12CC1CN(CC(F)(F)F)C2.CC
InChIInChI=1S/C14H18F3N.C2H6/c1-3-5-11(6-4-2)13-7-12(13)8-18(9-13)10-14(15,16)17;1-2/h3-6,12H,1,7-10H2,2H3;1-2H3/b6-4-,11-5+;
InChIKeyTXPYXRYKCKGDNX-BSQCVAITSA-N
MW287.37 g/mol
LogP4.59
Rot. Bonds4

About ethane;1-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-3-(2,2,2-trifluoroethyl)-3-azabicyclo[3.1.0]hexane

ethane;1-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-3-(2,2,2-trifluoroethyl)-3-azabicyclo[3.1.0]hexane (PubChem CID 143290463) has the molecular formula C16H24F3N and a molecular weight of 287.37 g/mol. Its IUPAC name is ethane;1-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-3-(2,2,2-trifluoroethyl)-3-azabicyclo[3.1.0]hexane.

Molecular Properties

Compound Nameethane;1-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-3-(2,2,2-trifluoroethyl)-3-azabicyclo[3.1.0]hexane
PubChem CID143290463
Molecular FormulaC16H24F3N
Molecular Weight287.37 g/mol
Exact Mass287.19
IUPAC Nameethane;1-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-3-(2,2,2-trifluoroethyl)-3-azabicyclo[3.1.0]hexane
SMILESC=C/C=C(\C=C/C)C12CC1CN(CC(F)(F)F)C2.CC
InChIInChI=1S/C14H18F3N.C2H6/c1-3-5-11(6-4-2)13-7-12(13)8-18(9-13)10-14(15,16)17;1-2/h3-6,12H,1,7-10H2,2H3;1-2H3/b6-4-,11-5+;
InChIKeyTXPYXRYKCKGDNX-BSQCVAITSA-N
XLogP4.59
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.37
LogP ≤ 54.59
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

(1R,5S)-3-ethyl-1-[4-(3-fluoropyrrolidin-1-yl)cyclohexa-1,5-dien-1-yl]-3-azabicyclo[3.1.0]hexane
CID 70813975
1-[4-(4,4-Difluoropiperidin-1-yl)cyclohexa-1,5-dien-1-yl]-3-ethyl-3-azabicyclo[3.1.0]hexane
CID 70813978
3-Ethyl-1-[4-(4-fluoropiperidin-1-yl)cyclohexa-1,5-dien-1-yl]-3-azabicyclo[3.1.0]hexane
CID 70813988
(1S,5R)-3-ethyl-1-[4-(3-fluoropyrrolidin-1-yl)cyclohexa-1,5-dien-1-yl]-3-azabicyclo[3.1.0]hexane
CID 70814007
3-Ethyl-1-[4-(3-fluoropyrrolidin-1-yl)cyclohexa-1,5-dien-1-yl]-3-azabicyclo[3.1.0]hexane
CID 70814011
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
(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-[(3Z,5Z)-5,6-difluorohepta-1,3,5-trien-2-yl]-3-ethyl-3-azabicyclo[3.1.0]hexane
CID 135291097
2-Methyl-1-[[6-methyl-2,6-bis(trifluoromethyl)cyclohexa-2,4-dien-1-yl]methyl]pyrrolidine
CID 142809241
(3R)-1-[2-[5-(1,1-difluoroethyl)cyclohepta-1,3,5-trien-1-yl]-2-(1-methylcyclohexyl)ethyl]-3-ethylpyrrolidine
CID 143037065

Frequently Asked Questions

What is the IUPAC name of ethane;1-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-3-(2,2,2-trifluoroethyl)-3-azabicyclo[3.1.0]hexane?
The IUPAC name of ethane;1-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-3-(2,2,2-trifluoroethyl)-3-azabicyclo[3.1.0]hexane (CID 143290463) is ethane;1-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-3-(2,2,2-trifluoroethyl)-3-azabicyclo[3.1.0]hexane.
What is the SMILES notation for ethane;1-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-3-(2,2,2-trifluoroethyl)-3-azabicyclo[3.1.0]hexane?
The canonical SMILES for ethane;1-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-3-(2,2,2-trifluoroethyl)-3-azabicyclo[3.1.0]hexane is C=C/C=C(\C=C/C)C12CC1CN(CC(F)(F)F)C2.CC.
What is the InChIKey of ethane;1-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-3-(2,2,2-trifluoroethyl)-3-azabicyclo[3.1.0]hexane?
The InChIKey is TXPYXRYKCKGDNX-BSQCVAITSA-N. The full InChI is InChI=1S/C14H18F3N.C2H6/c1-3-5-11(6-4-2)13-7-12(13)8-18(9-13)10-14(15,16)17;1-2/h3-6,12H,1,7-10H2,2H3;1-2H3/b6-4-,11-5+;.
What are the key properties of ethane;1-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-3-(2,2,2-trifluoroethyl)-3-azabicyclo[3.1.0]hexane?
ethane;1-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-3-(2,2,2-trifluoroethyl)-3-azabicyclo[3.1.0]hexane has a molecular weight of 287.37 g/mol, XLogP of 4.59, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;1-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-3-(2,2,2-trifluoroethyl)-3-azabicyclo[3.1.0]hexane is sourced from PubChem (CID 143290463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).