(1S,6R)-6-(3,4-dichlorophenyl)-1-(2,2,2-trifluoroethoxymethyl)-3-azabicyclo[4.1.0]heptane

C15H16Cl2F3NO — CID 24803187

IUPAC(1S,6R)-6-(3,4-dichlorophenyl)-1-(2,2,2-trifluoroethoxymethyl)-3-azabicyclo[4.1.0]heptane
SMILESFC(F)(F)COC[C@]12CNCC[C@@]1(c1ccc(Cl)c(Cl)c1)C2
InChIInChI=1S/C15H16Cl2F3NO/c16-11-2-1-10(5-12(11)17)14-3-4-21-7-13(14,6-14)8-22-9-15(18,19)20/h1-2,5,21H,3-4,6-9H2/t13-,14-/m0/s1
InChIKeyTYRLWIIURFREJC-KBPBESRZSA-N
MW354.20 g/mol
LogP4.19
Rot. Bonds4

About (1S,6R)-6-(3,4-dichlorophenyl)-1-(2,2,2-trifluoroethoxymethyl)-3-azabicyclo[4.1.0]heptane

(1S,6R)-6-(3,4-dichlorophenyl)-1-(2,2,2-trifluoroethoxymethyl)-3-azabicyclo[4.1.0]heptane (PubChem CID 24803187) has the molecular formula C15H16Cl2F3NO and a molecular weight of 354.20 g/mol. Its IUPAC name is (1S,6R)-6-(3,4-dichlorophenyl)-1-(2,2,2-trifluoroethoxymethyl)-3-azabicyclo[4.1.0]heptane.

Molecular Properties

Compound Name(1S,6R)-6-(3,4-dichlorophenyl)-1-(2,2,2-trifluoroethoxymethyl)-3-azabicyclo[4.1.0]heptane
PubChem CID24803187
Molecular FormulaC15H16Cl2F3NO
Molecular Weight354.20 g/mol
Exact Mass353.06
IUPAC Name(1S,6R)-6-(3,4-dichlorophenyl)-1-(2,2,2-trifluoroethoxymethyl)-3-azabicyclo[4.1.0]heptane
SMILESFC(F)(F)COC[C@]12CNCC[C@@]1(c1ccc(Cl)c(Cl)c1)C2
InChIInChI=1S/C15H16Cl2F3NO/c16-11-2-1-10(5-12(11)17)14-3-4-21-7-13(14,6-14)8-22-9-15(18,19)20/h1-2,5,21H,3-4,6-9H2/t13-,14-/m0/s1
InChIKeyTYRLWIIURFREJC-KBPBESRZSA-N
XLogP4.19
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.20
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (1S,6R)-6-(3,4-dichlorophenyl)-1-(2,2,2-trifluoroethoxymethyl)-3-azabicyclo[4.1.0]heptane?
The IUPAC name of (1S,6R)-6-(3,4-dichlorophenyl)-1-(2,2,2-trifluoroethoxymethyl)-3-azabicyclo[4.1.0]heptane (CID 24803187) is (1S,6R)-6-(3,4-dichlorophenyl)-1-(2,2,2-trifluoroethoxymethyl)-3-azabicyclo[4.1.0]heptane.
What is the SMILES notation for (1S,6R)-6-(3,4-dichlorophenyl)-1-(2,2,2-trifluoroethoxymethyl)-3-azabicyclo[4.1.0]heptane?
The canonical SMILES for (1S,6R)-6-(3,4-dichlorophenyl)-1-(2,2,2-trifluoroethoxymethyl)-3-azabicyclo[4.1.0]heptane is FC(F)(F)COC[C@]12CNCC[C@@]1(c1ccc(Cl)c(Cl)c1)C2.
What is the InChIKey of (1S,6R)-6-(3,4-dichlorophenyl)-1-(2,2,2-trifluoroethoxymethyl)-3-azabicyclo[4.1.0]heptane?
The InChIKey is TYRLWIIURFREJC-KBPBESRZSA-N. The full InChI is InChI=1S/C15H16Cl2F3NO/c16-11-2-1-10(5-12(11)17)14-3-4-21-7-13(14,6-14)8-22-9-15(18,19)20/h1-2,5,21H,3-4,6-9H2/t13-,14-/m0/s1.
What are the key properties of (1S,6R)-6-(3,4-dichlorophenyl)-1-(2,2,2-trifluoroethoxymethyl)-3-azabicyclo[4.1.0]heptane?
(1S,6R)-6-(3,4-dichlorophenyl)-1-(2,2,2-trifluoroethoxymethyl)-3-azabicyclo[4.1.0]heptane has a molecular weight of 354.20 g/mol, XLogP of 4.19, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,6R)-6-(3,4-dichlorophenyl)-1-(2,2,2-trifluoroethoxymethyl)-3-azabicyclo[4.1.0]heptane is sourced from PubChem (CID 24803187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).