1-[(3E,5Z,7Z)-nona-1,3,5,7-tetraen-4-yl]-3-(2,2,2-trifluoroethyl)-3-azabicyclo[3.1.0]hexane

C16H20F3N — CID 143290498

IUPAC1-[(3E,5Z,7Z)-nona-1,3,5,7-tetraen-4-yl]-3-(2,2,2-trifluoroethyl)-3-azabicyclo[3.1.0]hexane
SMILESC=C/C=C(\C=C/C=C\C)C12CC1CN(CC(F)(F)F)C2
InChIInChI=1S/C16H20F3N/c1-3-5-6-8-13(7-4-2)15-9-14(15)10-20(11-15)12-16(17,18)19/h3-8,14H,2,9-12H2,1H3/b5-3-,8-6-,13-7+
InChIKeyTXCCFZXXQNKXMW-ZDHGGEHDSA-N
MW283.34 g/mol
LogP4.12
Rot. Bonds5

About 1-[(3E,5Z,7Z)-nona-1,3,5,7-tetraen-4-yl]-3-(2,2,2-trifluoroethyl)-3-azabicyclo[3.1.0]hexane

1-[(3E,5Z,7Z)-nona-1,3,5,7-tetraen-4-yl]-3-(2,2,2-trifluoroethyl)-3-azabicyclo[3.1.0]hexane (PubChem CID 143290498) has the molecular formula C16H20F3N and a molecular weight of 283.34 g/mol. Its IUPAC name is 1-[(3E,5Z,7Z)-nona-1,3,5,7-tetraen-4-yl]-3-(2,2,2-trifluoroethyl)-3-azabicyclo[3.1.0]hexane.

Molecular Properties

Compound Name1-[(3E,5Z,7Z)-nona-1,3,5,7-tetraen-4-yl]-3-(2,2,2-trifluoroethyl)-3-azabicyclo[3.1.0]hexane
PubChem CID143290498
Molecular FormulaC16H20F3N
Molecular Weight283.34 g/mol
Exact Mass283.15
IUPAC Name1-[(3E,5Z,7Z)-nona-1,3,5,7-tetraen-4-yl]-3-(2,2,2-trifluoroethyl)-3-azabicyclo[3.1.0]hexane
SMILESC=C/C=C(\C=C/C=C\C)C12CC1CN(CC(F)(F)F)C2
InChIInChI=1S/C16H20F3N/c1-3-5-6-8-13(7-4-2)15-9-14(15)10-20(11-15)12-16(17,18)19/h3-8,14H,2,9-12H2,1H3/b5-3-,8-6-,13-7+
InChIKeyTXCCFZXXQNKXMW-ZDHGGEHDSA-N
XLogP4.12
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.34
LogP ≤ 54.12
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 1-[(3E,5Z,7Z)-nona-1,3,5,7-tetraen-4-yl]-3-(2,2,2-trifluoroethyl)-3-azabicyclo[3.1.0]hexane?
The IUPAC name of 1-[(3E,5Z,7Z)-nona-1,3,5,7-tetraen-4-yl]-3-(2,2,2-trifluoroethyl)-3-azabicyclo[3.1.0]hexane (CID 143290498) is 1-[(3E,5Z,7Z)-nona-1,3,5,7-tetraen-4-yl]-3-(2,2,2-trifluoroethyl)-3-azabicyclo[3.1.0]hexane.
What is the SMILES notation for 1-[(3E,5Z,7Z)-nona-1,3,5,7-tetraen-4-yl]-3-(2,2,2-trifluoroethyl)-3-azabicyclo[3.1.0]hexane?
The canonical SMILES for 1-[(3E,5Z,7Z)-nona-1,3,5,7-tetraen-4-yl]-3-(2,2,2-trifluoroethyl)-3-azabicyclo[3.1.0]hexane is C=C/C=C(\C=C/C=C\C)C12CC1CN(CC(F)(F)F)C2.
What is the InChIKey of 1-[(3E,5Z,7Z)-nona-1,3,5,7-tetraen-4-yl]-3-(2,2,2-trifluoroethyl)-3-azabicyclo[3.1.0]hexane?
The InChIKey is TXCCFZXXQNKXMW-ZDHGGEHDSA-N. The full InChI is InChI=1S/C16H20F3N/c1-3-5-6-8-13(7-4-2)15-9-14(15)10-20(11-15)12-16(17,18)19/h3-8,14H,2,9-12H2,1H3/b5-3-,8-6-,13-7+.
What are the key properties of 1-[(3E,5Z,7Z)-nona-1,3,5,7-tetraen-4-yl]-3-(2,2,2-trifluoroethyl)-3-azabicyclo[3.1.0]hexane?
1-[(3E,5Z,7Z)-nona-1,3,5,7-tetraen-4-yl]-3-(2,2,2-trifluoroethyl)-3-azabicyclo[3.1.0]hexane has a molecular weight of 283.34 g/mol, XLogP of 4.12, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3E,5Z,7Z)-nona-1,3,5,7-tetraen-4-yl]-3-(2,2,2-trifluoroethyl)-3-azabicyclo[3.1.0]hexane is sourced from PubChem (CID 143290498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).