(1R,5R,6R)-1-(3,4-dichlorophenyl)-6-(2,2,2-trifluoroethoxymethyl)-3-azabicyclo[3.1.0]hexane

C14H14Cl2F3NO — CID 25025778

IUPAC(1R,5R,6R)-1-(3,4-dichlorophenyl)-6-(2,2,2-trifluoroethoxymethyl)-3-azabicyclo[3.1.0]hexane
SMILESFC(F)(F)COC[C@@H]1[C@H]2CNC[C@]21c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C14H14Cl2F3NO/c15-11-2-1-8(3-12(11)16)13-6-20-4-9(13)10(13)5-21-7-14(17,18)19/h1-3,9-10,20H,4-7H2/t9-,10-,13+/m1/s1
InChIKeyVTIJRYTVJGTTAJ-BREBYQMCSA-N
MW340.17 g/mol
LogP3.66
Rot. Bonds4

About (1R,5R,6R)-1-(3,4-dichlorophenyl)-6-(2,2,2-trifluoroethoxymethyl)-3-azabicyclo[3.1.0]hexane

(1R,5R,6R)-1-(3,4-dichlorophenyl)-6-(2,2,2-trifluoroethoxymethyl)-3-azabicyclo[3.1.0]hexane (PubChem CID 25025778) has the molecular formula C14H14Cl2F3NO and a molecular weight of 340.17 g/mol. Its IUPAC name is (1R,5R,6R)-1-(3,4-dichlorophenyl)-6-(2,2,2-trifluoroethoxymethyl)-3-azabicyclo[3.1.0]hexane.

Molecular Properties

Compound Name(1R,5R,6R)-1-(3,4-dichlorophenyl)-6-(2,2,2-trifluoroethoxymethyl)-3-azabicyclo[3.1.0]hexane
PubChem CID25025778
Molecular FormulaC14H14Cl2F3NO
Molecular Weight340.17 g/mol
Exact Mass339.04
IUPAC Name(1R,5R,6R)-1-(3,4-dichlorophenyl)-6-(2,2,2-trifluoroethoxymethyl)-3-azabicyclo[3.1.0]hexane
SMILESFC(F)(F)COC[C@@H]1[C@H]2CNC[C@]21c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C14H14Cl2F3NO/c15-11-2-1-8(3-12(11)16)13-6-20-4-9(13)10(13)5-21-7-14(17,18)19/h1-3,9-10,20H,4-7H2/t9-,10-,13+/m1/s1
InChIKeyVTIJRYTVJGTTAJ-BREBYQMCSA-N
XLogP3.66
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.17
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (1R,5R,6R)-1-(3,4-dichlorophenyl)-6-(2,2,2-trifluoroethoxymethyl)-3-azabicyclo[3.1.0]hexane?
The IUPAC name of (1R,5R,6R)-1-(3,4-dichlorophenyl)-6-(2,2,2-trifluoroethoxymethyl)-3-azabicyclo[3.1.0]hexane (CID 25025778) is (1R,5R,6R)-1-(3,4-dichlorophenyl)-6-(2,2,2-trifluoroethoxymethyl)-3-azabicyclo[3.1.0]hexane.
What is the SMILES notation for (1R,5R,6R)-1-(3,4-dichlorophenyl)-6-(2,2,2-trifluoroethoxymethyl)-3-azabicyclo[3.1.0]hexane?
The canonical SMILES for (1R,5R,6R)-1-(3,4-dichlorophenyl)-6-(2,2,2-trifluoroethoxymethyl)-3-azabicyclo[3.1.0]hexane is FC(F)(F)COC[C@@H]1[C@H]2CNC[C@]21c1ccc(Cl)c(Cl)c1.
What is the InChIKey of (1R,5R,6R)-1-(3,4-dichlorophenyl)-6-(2,2,2-trifluoroethoxymethyl)-3-azabicyclo[3.1.0]hexane?
The InChIKey is VTIJRYTVJGTTAJ-BREBYQMCSA-N. The full InChI is InChI=1S/C14H14Cl2F3NO/c15-11-2-1-8(3-12(11)16)13-6-20-4-9(13)10(13)5-21-7-14(17,18)19/h1-3,9-10,20H,4-7H2/t9-,10-,13+/m1/s1.
What are the key properties of (1R,5R,6R)-1-(3,4-dichlorophenyl)-6-(2,2,2-trifluoroethoxymethyl)-3-azabicyclo[3.1.0]hexane?
(1R,5R,6R)-1-(3,4-dichlorophenyl)-6-(2,2,2-trifluoroethoxymethyl)-3-azabicyclo[3.1.0]hexane has a molecular weight of 340.17 g/mol, XLogP of 3.66, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5R,6R)-1-(3,4-dichlorophenyl)-6-(2,2,2-trifluoroethoxymethyl)-3-azabicyclo[3.1.0]hexane is sourced from PubChem (CID 25025778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).