(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

C13H15ClF3N — CID 135292670

IUPAC(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
SMILESC=C(/C=C\C(Cl)=C(/C)C(F)(F)F)[C@@]12CNC[C@@H]1C2
InChIInChI=1S/C13H15ClF3N/c1-8(12-5-10(12)6-18-7-12)3-4-11(14)9(2)13(15,16)17/h3-4,10,18H,1,5-7H2,2H3/b4-3-,11-9-/t10-,12+/m0/s1
InChIKeyQUYHWOHJTVOILH-IHLLDROCSA-N
MW277.72 g/mol
LogP3.78
Rot. Bonds3

About (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

(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 (PubChem CID 135292670) has the molecular formula C13H15ClF3N and a molecular weight of 277.72 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID135292670
Molecular FormulaC13H15ClF3N
Molecular Weight277.72 g/mol
Exact Mass277.08
IUPAC Name(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
SMILESC=C(/C=C\C(Cl)=C(/C)C(F)(F)F)[C@@]12CNC[C@@H]1C2
InChIInChI=1S/C13H15ClF3N/c1-8(12-5-10(12)6-18-7-12)3-4-11(14)9(2)13(15,16)17/h3-4,10,18H,1,5-7H2,2H3/b4-3-,11-9-/t10-,12+/m0/s1
InChIKeyQUYHWOHJTVOILH-IHLLDROCSA-N
XLogP3.78
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.72
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

1-[(2Z,4E)-4-(difluoromethyl)hepta-2,4,6-trienyl]-3-azabicyclo[3.1.0]hexane
CID 88999694
(1S,5R)-1-(5-fluoro-1,4-dimethylcyclohexa-2,4-dien-1-yl)-3-azabicyclo[3.1.0]hexane
CID 137539808
1-[(2Z,4E,6Z)-octa-2,4,6-trien-4-yl]-3-(2,2,2-trifluoroethyl)-3-azabicyclo[3.1.0]hexane
CID 143290474
1-(3-Chloro-4-fluorocyclohepta-1,3,6-trien-1-yl)-3-azabicyclo[3.1.0]hexane
CID 143400600
(5S)-1-[4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-3-azabicyclo[3.1.0]hexane
CID 152859981
1-[4-(1,1-Difluoroethyl)cyclohexa-1,3-dien-1-yl]-3-azabicyclo[3.1.0]hexane
CID 162552408
1-[2-Fluoro-7-(trifluoromethyl)-3-bicyclo[4.1.0]hepta-2,4-dienyl]-3-azabicyclo[3.1.0]hexane
CID 163596020
(1R,5R)-1-[(1S)-4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-3-azabicyclo[3.1.0]hexane
CID 163987139
1-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-3-(2,2,2-trifluoroethyl)-3-azabicyclo[3.1.0]hexane
CID 143290464
(1R,5S)-1-[(3E,5E)-6-chlorohepta-1,3,5-trien-3-yl]-3-azabicyclo[3.1.0]hexane
CID 143091843
1-[(2E,4Z)-hexa-2,4-dien-3-yl]-3-azabicyclo[3.1.0]hexane
CID 143290447
1-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-3-azabicyclo[3.1.0]hexane
CID 143290484

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C=C(/C=C\C(Cl)=C(/C)C(F)(F)F)[C@@]12CNC[C@@H]1C2.
What is the InChIKey of (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?
The InChIKey is QUYHWOHJTVOILH-IHLLDROCSA-N. The full InChI is InChI=1S/C13H15ClF3N/c1-8(12-5-10(12)6-18-7-12)3-4-11(14)9(2)13(15,16)17/h3-4,10,18H,1,5-7H2,2H3/b4-3-,11-9-/t10-,12+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 277.72 g/mol, XLogP of 3.78, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 135292670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).