(1S,5R)-1-[4-chloro-3-(trifluoromethyl)phenyl]-3-methyl-3-azabicyclo[3.1.0]hexane;hydrochloride

C13H14Cl2F3N — CID 68947336

IUPAC(1S,5R)-1-[4-chloro-3-(trifluoromethyl)phenyl]-3-methyl-3-azabicyclo[3.1.0]hexane;hydrochloride
SMILESCN1C[C@@H]2C[C@]2(c2ccc(Cl)c(C(F)(F)F)c2)C1.Cl
InChIInChI=1S/C13H13ClF3N.ClH/c1-18-6-9-5-12(9,7-18)8-2-3-11(14)10(4-8)13(15,16)17;/h2-4,9H,5-7H2,1H3;1H/t9-,12+;/m0./s1
InChIKeyBQTHIPMGBWKGCN-PKKHVXKMSA-N
MW312.16 g/mol
LogP3.98
Rot. Bonds1

About (1S,5R)-1-[4-chloro-3-(trifluoromethyl)phenyl]-3-methyl-3-azabicyclo[3.1.0]hexane;hydrochloride

(1S,5R)-1-[4-chloro-3-(trifluoromethyl)phenyl]-3-methyl-3-azabicyclo[3.1.0]hexane;hydrochloride (PubChem CID 68947336) has the molecular formula C13H14Cl2F3N and a molecular weight of 312.16 g/mol. Its IUPAC name is (1S,5R)-1-[4-chloro-3-(trifluoromethyl)phenyl]-3-methyl-3-azabicyclo[3.1.0]hexane;hydrochloride.

Molecular Properties

Compound Name(1S,5R)-1-[4-chloro-3-(trifluoromethyl)phenyl]-3-methyl-3-azabicyclo[3.1.0]hexane;hydrochloride
PubChem CID68947336
Molecular FormulaC13H14Cl2F3N
Molecular Weight312.16 g/mol
Exact Mass311.05
IUPAC Name(1S,5R)-1-[4-chloro-3-(trifluoromethyl)phenyl]-3-methyl-3-azabicyclo[3.1.0]hexane;hydrochloride
SMILESCN1C[C@@H]2C[C@]2(c2ccc(Cl)c(C(F)(F)F)c2)C1.Cl
InChIInChI=1S/C13H13ClF3N.ClH/c1-18-6-9-5-12(9,7-18)8-2-3-11(14)10(4-8)13(15,16)17;/h2-4,9H,5-7H2,1H3;1H/t9-,12+;/m0./s1
InChIKeyBQTHIPMGBWKGCN-PKKHVXKMSA-N
XLogP3.98
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.16
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (1S,5R)-1-[4-chloro-3-(trifluoromethyl)phenyl]-3-methyl-3-azabicyclo[3.1.0]hexane;hydrochloride?
The IUPAC name of (1S,5R)-1-[4-chloro-3-(trifluoromethyl)phenyl]-3-methyl-3-azabicyclo[3.1.0]hexane;hydrochloride (CID 68947336) is (1S,5R)-1-[4-chloro-3-(trifluoromethyl)phenyl]-3-methyl-3-azabicyclo[3.1.0]hexane;hydrochloride.
What is the SMILES notation for (1S,5R)-1-[4-chloro-3-(trifluoromethyl)phenyl]-3-methyl-3-azabicyclo[3.1.0]hexane;hydrochloride?
The canonical SMILES for (1S,5R)-1-[4-chloro-3-(trifluoromethyl)phenyl]-3-methyl-3-azabicyclo[3.1.0]hexane;hydrochloride is CN1C[C@@H]2C[C@]2(c2ccc(Cl)c(C(F)(F)F)c2)C1.Cl.
What is the InChIKey of (1S,5R)-1-[4-chloro-3-(trifluoromethyl)phenyl]-3-methyl-3-azabicyclo[3.1.0]hexane;hydrochloride?
The InChIKey is BQTHIPMGBWKGCN-PKKHVXKMSA-N. The full InChI is InChI=1S/C13H13ClF3N.ClH/c1-18-6-9-5-12(9,7-18)8-2-3-11(14)10(4-8)13(15,16)17;/h2-4,9H,5-7H2,1H3;1H/t9-,12+;/m0./s1.
What are the key properties of (1S,5R)-1-[4-chloro-3-(trifluoromethyl)phenyl]-3-methyl-3-azabicyclo[3.1.0]hexane;hydrochloride?
(1S,5R)-1-[4-chloro-3-(trifluoromethyl)phenyl]-3-methyl-3-azabicyclo[3.1.0]hexane;hydrochloride has a molecular weight of 312.16 g/mol, XLogP of 3.98, 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-3-(trifluoromethyl)phenyl]-3-methyl-3-azabicyclo[3.1.0]hexane;hydrochloride is sourced from PubChem (CID 68947336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).