(1S)-1-[4-chloro-3-(trifluoromethyl)phenyl]-3-methyl-3-azabicyclo[3.1.0]hexane

C13H13ClF3N — CID 90096987

IUPAC(1S)-1-[4-chloro-3-(trifluoromethyl)phenyl]-3-methyl-3-azabicyclo[3.1.0]hexane
SMILESCN1CC2C[C@]2(c2ccc(Cl)c(C(F)(F)F)c2)C1
InChIInChI=1S/C13H13ClF3N/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/t9?,12-/m1/s1
InChIKeyVHCIUNKECNSBDV-FFFFSGIJSA-N
MW275.70 g/mol
LogP3.56
Rot. Bonds1

About (1S)-1-[4-chloro-3-(trifluoromethyl)phenyl]-3-methyl-3-azabicyclo[3.1.0]hexane

(1S)-1-[4-chloro-3-(trifluoromethyl)phenyl]-3-methyl-3-azabicyclo[3.1.0]hexane (PubChem CID 90096987) has the molecular formula C13H13ClF3N and a molecular weight of 275.70 g/mol. Its IUPAC name is (1S)-1-[4-chloro-3-(trifluoromethyl)phenyl]-3-methyl-3-azabicyclo[3.1.0]hexane.

Molecular Properties

Compound Name(1S)-1-[4-chloro-3-(trifluoromethyl)phenyl]-3-methyl-3-azabicyclo[3.1.0]hexane
PubChem CID90096987
Molecular FormulaC13H13ClF3N
Molecular Weight275.70 g/mol
Exact Mass275.07
IUPAC Name(1S)-1-[4-chloro-3-(trifluoromethyl)phenyl]-3-methyl-3-azabicyclo[3.1.0]hexane
SMILESCN1CC2C[C@]2(c2ccc(Cl)c(C(F)(F)F)c2)C1
InChIInChI=1S/C13H13ClF3N/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/t9?,12-/m1/s1
InChIKeyVHCIUNKECNSBDV-FFFFSGIJSA-N
XLogP3.56
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.70
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (1S)-1-[4-chloro-3-(trifluoromethyl)phenyl]-3-methyl-3-azabicyclo[3.1.0]hexane?
The IUPAC name of (1S)-1-[4-chloro-3-(trifluoromethyl)phenyl]-3-methyl-3-azabicyclo[3.1.0]hexane (CID 90096987) is (1S)-1-[4-chloro-3-(trifluoromethyl)phenyl]-3-methyl-3-azabicyclo[3.1.0]hexane.
What is the SMILES notation for (1S)-1-[4-chloro-3-(trifluoromethyl)phenyl]-3-methyl-3-azabicyclo[3.1.0]hexane?
The canonical SMILES for (1S)-1-[4-chloro-3-(trifluoromethyl)phenyl]-3-methyl-3-azabicyclo[3.1.0]hexane is CN1CC2C[C@]2(c2ccc(Cl)c(C(F)(F)F)c2)C1.
What is the InChIKey of (1S)-1-[4-chloro-3-(trifluoromethyl)phenyl]-3-methyl-3-azabicyclo[3.1.0]hexane?
The InChIKey is VHCIUNKECNSBDV-FFFFSGIJSA-N. The full InChI is InChI=1S/C13H13ClF3N/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/t9?,12-/m1/s1.
What are the key properties of (1S)-1-[4-chloro-3-(trifluoromethyl)phenyl]-3-methyl-3-azabicyclo[3.1.0]hexane?
(1S)-1-[4-chloro-3-(trifluoromethyl)phenyl]-3-methyl-3-azabicyclo[3.1.0]hexane has a molecular weight of 275.70 g/mol, XLogP of 3.56, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[4-chloro-3-(trifluoromethyl)phenyl]-3-methyl-3-azabicyclo[3.1.0]hexane is sourced from PubChem (CID 90096987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).