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

C14H14Cl2F3NO — CID 25210604

IUPAC(1S,5R)-6-(3,4-dichlorophenyl)-6-(2,2,2-trifluoroethoxymethyl)-3-azabicyclo[3.1.0]hexane
SMILESFC(F)(F)COCC1(c2ccc(Cl)c(Cl)c2)[C@@H]2CNC[C@@H]21
InChIInChI=1S/C14H14Cl2F3NO/c15-11-2-1-8(3-12(11)16)13(6-21-7-14(17,18)19)9-4-20-5-10(9)13/h1-3,9-10,20H,4-7H2/t9-,10+,13?
InChIKeyRXLIIMKHNRHPBV-HWYHXSKPSA-N
MW340.17 g/mol
LogP3.66
Rot. Bonds4

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

(1S,5R)-6-(3,4-dichlorophenyl)-6-(2,2,2-trifluoroethoxymethyl)-3-azabicyclo[3.1.0]hexane (PubChem CID 25210604) has the molecular formula C14H14Cl2F3NO and a molecular weight of 340.17 g/mol. Its IUPAC name is (1S,5R)-6-(3,4-dichlorophenyl)-6-(2,2,2-trifluoroethoxymethyl)-3-azabicyclo[3.1.0]hexane.

Molecular Properties

Compound Name(1S,5R)-6-(3,4-dichlorophenyl)-6-(2,2,2-trifluoroethoxymethyl)-3-azabicyclo[3.1.0]hexane
PubChem CID25210604
Molecular FormulaC14H14Cl2F3NO
Molecular Weight340.17 g/mol
Exact Mass339.04
IUPAC Name(1S,5R)-6-(3,4-dichlorophenyl)-6-(2,2,2-trifluoroethoxymethyl)-3-azabicyclo[3.1.0]hexane
SMILESFC(F)(F)COCC1(c2ccc(Cl)c(Cl)c2)[C@@H]2CNC[C@@H]21
InChIInChI=1S/C14H14Cl2F3NO/c15-11-2-1-8(3-12(11)16)13(6-21-7-14(17,18)19)9-4-20-5-10(9)13/h1-3,9-10,20H,4-7H2/t9-,10+,13?
InChIKeyRXLIIMKHNRHPBV-HWYHXSKPSA-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

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

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Related Compounds

Rel-1-(3,4-dichlorophenyl)-6-(methoxymethyl)-3-azabicyclo[4.1.0]heptane
CID 24802842
6-(3,4-Dichlorophenyl)-1-[(ethyloxy)methyl]-3-azabicyclo[4.1.0]-heptane (enantiomeric mix)
CID 24803010
(1S,5S,6S)-1-(3,4-dichlorophenyl)-6-(ethoxymethyl)-3-azabicyclo[3.1.0]hexane
CID 25025581
(1R,5R,6R)-1-(3,4-dichlorophenyl)-6-(propoxymethyl)-3-azabicyclo[3.1.0]hexane
CID 25025776
(1R,5R,6R)-1-(3,4-dichlorophenyl)-6-(2,2,2-trifluoroethoxymethyl)-3-azabicyclo[3.1.0]hexane
CID 25025778
(1S,5S,6S)-1-(3,4-dichlorophenyl)-6-(propan-2-yloxymethyl)-3-azabicyclo[3.1.0]hexane
CID 25025782
(1R,5R,6R)-1-(3,4-dichlorophenyl)-6-(propan-2-yloxymethyl)-3-azabicyclo[3.1.0]hexane
CID 25025977
(1S,5S,6S)-6-(cyclobutyloxymethyl)-1-(3,4-dichlorophenyl)-3-azabicyclo[3.1.0]hexane
CID 25025978
(1S,5S,6S)-6-(cyclopentyloxymethyl)-1-(3,4-dichlorophenyl)-3-azabicyclo[3.1.0]hexane
CID 25025979
exo-6-[(Cyclobutyloxy)methyl]-6-(3,4-dichlorophenyl)-3-azabicyclo[3.1.0]hexane
CID 25210603
(1R,5S)-6-(butan-2-yloxymethyl)-6-(3,4-dichlorophenyl)-3-azabicyclo[3.1.0]hexane
CID 25210872
exo-6-(3,4-Dichlorophenyl)-3-azabicyclo[3.1.0]hexane
CID 25210873

Frequently Asked Questions

What is the IUPAC name of (1S,5R)-6-(3,4-dichlorophenyl)-6-(2,2,2-trifluoroethoxymethyl)-3-azabicyclo[3.1.0]hexane?
The IUPAC name of (1S,5R)-6-(3,4-dichlorophenyl)-6-(2,2,2-trifluoroethoxymethyl)-3-azabicyclo[3.1.0]hexane (CID 25210604) is (1S,5R)-6-(3,4-dichlorophenyl)-6-(2,2,2-trifluoroethoxymethyl)-3-azabicyclo[3.1.0]hexane.
What is the SMILES notation for (1S,5R)-6-(3,4-dichlorophenyl)-6-(2,2,2-trifluoroethoxymethyl)-3-azabicyclo[3.1.0]hexane?
The canonical SMILES for (1S,5R)-6-(3,4-dichlorophenyl)-6-(2,2,2-trifluoroethoxymethyl)-3-azabicyclo[3.1.0]hexane is FC(F)(F)COCC1(c2ccc(Cl)c(Cl)c2)[C@@H]2CNC[C@@H]21.
What is the InChIKey of (1S,5R)-6-(3,4-dichlorophenyl)-6-(2,2,2-trifluoroethoxymethyl)-3-azabicyclo[3.1.0]hexane?
The InChIKey is RXLIIMKHNRHPBV-HWYHXSKPSA-N. The full InChI is InChI=1S/C14H14Cl2F3NO/c15-11-2-1-8(3-12(11)16)13(6-21-7-14(17,18)19)9-4-20-5-10(9)13/h1-3,9-10,20H,4-7H2/t9-,10+,13?.
What are the key properties of (1S,5R)-6-(3,4-dichlorophenyl)-6-(2,2,2-trifluoroethoxymethyl)-3-azabicyclo[3.1.0]hexane?
(1S,5R)-6-(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 (1S,5R)-6-(3,4-dichlorophenyl)-6-(2,2,2-trifluoroethoxymethyl)-3-azabicyclo[3.1.0]hexane is sourced from PubChem (CID 25210604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).