(1S,5R)-1-[(3Z,5Z)-5,6-difluorohepta-1,3,5-trien-2-yl]-3-ethyl-3-azabicyclo[3.1.0]hexane

C14H19F2N — CID 135291097

IUPAC(1S,5R)-1-[(3Z,5Z)-5,6-difluorohepta-1,3,5-trien-2-yl]-3-ethyl-3-azabicyclo[3.1.0]hexane
SMILESC=C(/C=C\C(F)=C(/C)F)[C@]12C[C@H]1CN(CC)C2
InChIInChI=1S/C14H19F2N/c1-4-17-8-12-7-14(12,9-17)10(2)5-6-13(16)11(3)15/h5-6,12H,2,4,7-9H2,1,3H3/b6-5-,13-11-/t12-,14+/m0/s1
InChIKeyVVAXKAABHAEVJD-PVQFWUROSA-N
MW239.31 g/mol
LogP3.61
Rot. Bonds4

About (1S,5R)-1-[(3Z,5Z)-5,6-difluorohepta-1,3,5-trien-2-yl]-3-ethyl-3-azabicyclo[3.1.0]hexane

(1S,5R)-1-[(3Z,5Z)-5,6-difluorohepta-1,3,5-trien-2-yl]-3-ethyl-3-azabicyclo[3.1.0]hexane (PubChem CID 135291097) has the molecular formula C14H19F2N and a molecular weight of 239.31 g/mol. Its IUPAC name is (1S,5R)-1-[(3Z,5Z)-5,6-difluorohepta-1,3,5-trien-2-yl]-3-ethyl-3-azabicyclo[3.1.0]hexane.

Molecular Properties

Compound Name(1S,5R)-1-[(3Z,5Z)-5,6-difluorohepta-1,3,5-trien-2-yl]-3-ethyl-3-azabicyclo[3.1.0]hexane
PubChem CID135291097
Molecular FormulaC14H19F2N
Molecular Weight239.31 g/mol
Exact Mass239.15
IUPAC Name(1S,5R)-1-[(3Z,5Z)-5,6-difluorohepta-1,3,5-trien-2-yl]-3-ethyl-3-azabicyclo[3.1.0]hexane
SMILESC=C(/C=C\C(F)=C(/C)F)[C@]12C[C@H]1CN(CC)C2
InChIInChI=1S/C14H19F2N/c1-4-17-8-12-7-14(12,9-17)10(2)5-6-13(16)11(3)15/h5-6,12H,2,4,7-9H2,1,3H3/b6-5-,13-11-/t12-,14+/m0/s1
InChIKeyVVAXKAABHAEVJD-PVQFWUROSA-N
XLogP3.61
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.31
LogP ≤ 53.61
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
4-[1-(4-Fluoro-1-methylcyclohexa-2,4-dien-1-yl)ethenyl]-1-methylpiperidine
CID 129131717
(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
2-Methyl-1-[[6-methyl-2,6-bis(trifluoromethyl)cyclohexa-2,4-dien-1-yl]methyl]pyrrolidine
CID 142809241

Frequently Asked Questions

What is the IUPAC name of (1S,5R)-1-[(3Z,5Z)-5,6-difluorohepta-1,3,5-trien-2-yl]-3-ethyl-3-azabicyclo[3.1.0]hexane?
The IUPAC name of (1S,5R)-1-[(3Z,5Z)-5,6-difluorohepta-1,3,5-trien-2-yl]-3-ethyl-3-azabicyclo[3.1.0]hexane (CID 135291097) is (1S,5R)-1-[(3Z,5Z)-5,6-difluorohepta-1,3,5-trien-2-yl]-3-ethyl-3-azabicyclo[3.1.0]hexane.
What is the SMILES notation for (1S,5R)-1-[(3Z,5Z)-5,6-difluorohepta-1,3,5-trien-2-yl]-3-ethyl-3-azabicyclo[3.1.0]hexane?
The canonical SMILES for (1S,5R)-1-[(3Z,5Z)-5,6-difluorohepta-1,3,5-trien-2-yl]-3-ethyl-3-azabicyclo[3.1.0]hexane is C=C(/C=C\C(F)=C(/C)F)[C@]12C[C@H]1CN(CC)C2.
What is the InChIKey of (1S,5R)-1-[(3Z,5Z)-5,6-difluorohepta-1,3,5-trien-2-yl]-3-ethyl-3-azabicyclo[3.1.0]hexane?
The InChIKey is VVAXKAABHAEVJD-PVQFWUROSA-N. The full InChI is InChI=1S/C14H19F2N/c1-4-17-8-12-7-14(12,9-17)10(2)5-6-13(16)11(3)15/h5-6,12H,2,4,7-9H2,1,3H3/b6-5-,13-11-/t12-,14+/m0/s1.
What are the key properties of (1S,5R)-1-[(3Z,5Z)-5,6-difluorohepta-1,3,5-trien-2-yl]-3-ethyl-3-azabicyclo[3.1.0]hexane?
(1S,5R)-1-[(3Z,5Z)-5,6-difluorohepta-1,3,5-trien-2-yl]-3-ethyl-3-azabicyclo[3.1.0]hexane has a molecular weight of 239.31 g/mol, XLogP of 3.61, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R)-1-[(3Z,5Z)-5,6-difluorohepta-1,3,5-trien-2-yl]-3-ethyl-3-azabicyclo[3.1.0]hexane is sourced from PubChem (CID 135291097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).