(1S,5R)-1-[4-chloro-1-methyl-5-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-3-methyl-3-azabicyclo[3.1.0]hexane

C14H17ClF3N — CID 130346851

IUPAC(1S,5R)-1-[4-chloro-1-methyl-5-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-3-methyl-3-azabicyclo[3.1.0]hexane
SMILESCN1C[C@@H]2C[C@]2(C2(C)C=CC(Cl)=C(C(F)(F)F)C2)C1
InChIInChI=1S/C14H17ClF3N/c1-12(13-5-9(13)7-19(2)8-13)4-3-11(15)10(6-12)14(16,17)18/h3-4,9H,5-8H2,1-2H3/t9-,12?,13-/m0/s1
InChIKeyRDJZYLZPJLMLHQ-SKGBEAKQSA-N
MW291.74 g/mol
LogP3.96
Rot. Bonds1

About (1S,5R)-1-[4-chloro-1-methyl-5-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-3-methyl-3-azabicyclo[3.1.0]hexane

(1S,5R)-1-[4-chloro-1-methyl-5-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-3-methyl-3-azabicyclo[3.1.0]hexane (PubChem CID 130346851) has the molecular formula C14H17ClF3N and a molecular weight of 291.74 g/mol. Its IUPAC name is (1S,5R)-1-[4-chloro-1-methyl-5-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-3-methyl-3-azabicyclo[3.1.0]hexane.

Molecular Properties

Compound Name(1S,5R)-1-[4-chloro-1-methyl-5-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-3-methyl-3-azabicyclo[3.1.0]hexane
PubChem CID130346851
Molecular FormulaC14H17ClF3N
Molecular Weight291.74 g/mol
Exact Mass291.10
IUPAC Name(1S,5R)-1-[4-chloro-1-methyl-5-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-3-methyl-3-azabicyclo[3.1.0]hexane
SMILESCN1C[C@@H]2C[C@]2(C2(C)C=CC(Cl)=C(C(F)(F)F)C2)C1
InChIInChI=1S/C14H17ClF3N/c1-12(13-5-9(13)7-19(2)8-13)4-3-11(15)10(6-12)14(16,17)18/h3-4,9H,5-8H2,1-2H3/t9-,12?,13-/m0/s1
InChIKeyRDJZYLZPJLMLHQ-SKGBEAKQSA-N
XLogP3.96
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.74
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze (1S,5R)-1-[4-chloro-1-methyl-5-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-3-methyl-3-azabicyclo[3.1.0]hexane with MolForge

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Launch Full Analysis

Related Compounds

1-(4-Methylcyclohexa-1,5-dien-1-yl)-3-(2,2,2-trifluoroethyl)-3-azabicyclo[3.1.0]hexane
CID 71216739
(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)-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
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-[(3E,5Z,7Z)-nona-1,3,5,7-tetraen-4-yl]-3-(2,2,2-trifluoroethyl)-3-azabicyclo[3.1.0]hexane
CID 143290498
1-(3-Chloro-4-fluorocyclohexa-1,5-dien-1-yl)-3-methyl-3-azabicyclo[3.1.0]hexane
CID 163912353
1-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-3-(2,2,2-trifluoroethyl)-3-azabicyclo[3.1.0]hexane
CID 143290464
(1S,5R)-1-(4,5-dichloro-1-methylcyclohexa-2,4-dien-1-yl)-3-methyl-3-azabicyclo[3.1.0]hexane
CID 135291108

Frequently Asked Questions

What is the IUPAC name of (1S,5R)-1-[4-chloro-1-methyl-5-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-3-methyl-3-azabicyclo[3.1.0]hexane?
The IUPAC name of (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) is (1S,5R)-1-[4-chloro-1-methyl-5-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-3-methyl-3-azabicyclo[3.1.0]hexane.
What is the SMILES notation for (1S,5R)-1-[4-chloro-1-methyl-5-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-3-methyl-3-azabicyclo[3.1.0]hexane?
The canonical SMILES for (1S,5R)-1-[4-chloro-1-methyl-5-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-3-methyl-3-azabicyclo[3.1.0]hexane is CN1C[C@@H]2C[C@]2(C2(C)C=CC(Cl)=C(C(F)(F)F)C2)C1.
What is the InChIKey of (1S,5R)-1-[4-chloro-1-methyl-5-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-3-methyl-3-azabicyclo[3.1.0]hexane?
The InChIKey is RDJZYLZPJLMLHQ-SKGBEAKQSA-N. The full InChI is InChI=1S/C14H17ClF3N/c1-12(13-5-9(13)7-19(2)8-13)4-3-11(15)10(6-12)14(16,17)18/h3-4,9H,5-8H2,1-2H3/t9-,12?,13-/m0/s1.
What are the key properties of (1S,5R)-1-[4-chloro-1-methyl-5-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-3-methyl-3-azabicyclo[3.1.0]hexane?
(1S,5R)-1-[4-chloro-1-methyl-5-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-3-methyl-3-azabicyclo[3.1.0]hexane has a molecular weight of 291.74 g/mol, XLogP of 3.96, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R)-1-[4-chloro-1-methyl-5-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-3-methyl-3-azabicyclo[3.1.0]hexane is sourced from PubChem (CID 130346851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).