(1R)-6-[3-chloro-4-(trifluoromethyl)phenyl]-1-(methoxymethyl)-3-azabicyclo[4.1.0]heptane

C15H17ClF3NO — CID 59256025

IUPAC(1R)-6-[3-chloro-4-(trifluoromethyl)phenyl]-1-(methoxymethyl)-3-azabicyclo[4.1.0]heptane
SMILESCOC[C@@]12CNCCC1(c1ccc(C(F)(F)F)c(Cl)c1)C2
InChIInChI=1S/C15H17ClF3NO/c1-21-9-13-7-14(13,4-5-20-8-13)10-2-3-11(12(16)6-10)15(17,18)19/h2-3,6,20H,4-5,7-9H2,1H3/t13-,14?/m1/s1
InChIKeyKXJGGCUESGCVLH-KWCCSABGSA-N
MW319.75 g/mol
LogP3.63
Rot. Bonds3

About (1R)-6-[3-chloro-4-(trifluoromethyl)phenyl]-1-(methoxymethyl)-3-azabicyclo[4.1.0]heptane

(1R)-6-[3-chloro-4-(trifluoromethyl)phenyl]-1-(methoxymethyl)-3-azabicyclo[4.1.0]heptane (PubChem CID 59256025) has the molecular formula C15H17ClF3NO and a molecular weight of 319.75 g/mol. Its IUPAC name is (1R)-6-[3-chloro-4-(trifluoromethyl)phenyl]-1-(methoxymethyl)-3-azabicyclo[4.1.0]heptane.

Molecular Properties

Compound Name(1R)-6-[3-chloro-4-(trifluoromethyl)phenyl]-1-(methoxymethyl)-3-azabicyclo[4.1.0]heptane
PubChem CID59256025
Molecular FormulaC15H17ClF3NO
Molecular Weight319.75 g/mol
Exact Mass319.10
IUPAC Name(1R)-6-[3-chloro-4-(trifluoromethyl)phenyl]-1-(methoxymethyl)-3-azabicyclo[4.1.0]heptane
SMILESCOC[C@@]12CNCCC1(c1ccc(C(F)(F)F)c(Cl)c1)C2
InChIInChI=1S/C15H17ClF3NO/c1-21-9-13-7-14(13,4-5-20-8-13)10-2-3-11(12(16)6-10)15(17,18)19/h2-3,6,20H,4-5,7-9H2,1H3/t13-,14?/m1/s1
InChIKeyKXJGGCUESGCVLH-KWCCSABGSA-N
XLogP3.63
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.75
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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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-[1-(methyloxy)-3-buten-1-YL]-3-azabicyclo[4.1.0]heptane (diastereomeric mix)
CID 49799108
6-(3,4-Dichlorophenyl)-1-[(ethyloxy)methyl]-3-azabicyclo[4.1.0]-heptane (enantiomeric mix)
CID 24803010
Gsk-1360707
CID 24802841
(1R,6S)-6-(4-chlorophenyl)-1-(methoxymethyl)-3-azabicyclo[4.1.0]heptane
CID 24803009
(1R,4S,6S)-6-(3,4-dichlorophenyl)-1-(methoxymethyl)-4-methyl-3-azabicyclo[4.1.0]heptane
CID 24803012
(1R,6S)-6-[4-chloro-3-(trifluoromethyl)phenyl]-1-(methoxymethyl)-3-azabicyclo[4.1.0]heptane
CID 24803014
(1R,6S)-6-[3-chloro-4-(trifluoromethyl)phenyl]-1-(methoxymethyl)-3-azabicyclo[4.1.0]heptane
CID 24803181
(1R,6S)-6-(3-chloro-4-fluorophenyl)-1-(methoxymethyl)-3-azabicyclo[4.1.0]heptane
CID 24803185
Rac-1-(3,4-dichlorophenyl)-6-(methoxymethyl)-2-azabicyclo[4.1.0]heptane (enantiomers)
CID 24849533
(1S,6R,7S)-6-(3,4-dichlorophenyl)-7-(methoxymethyl)-3-azabicyclo[4.1.0]heptane
CID 46855363
(1R,6S)-6-(3,4-dichlorophenyl)-1-(2,2,2-trifluoroethoxymethyl)-3-azabicyclo[4.1.0]heptane
CID 24803344

Frequently Asked Questions

What is the IUPAC name of (1R)-6-[3-chloro-4-(trifluoromethyl)phenyl]-1-(methoxymethyl)-3-azabicyclo[4.1.0]heptane?
The IUPAC name of (1R)-6-[3-chloro-4-(trifluoromethyl)phenyl]-1-(methoxymethyl)-3-azabicyclo[4.1.0]heptane (CID 59256025) is (1R)-6-[3-chloro-4-(trifluoromethyl)phenyl]-1-(methoxymethyl)-3-azabicyclo[4.1.0]heptane.
What is the SMILES notation for (1R)-6-[3-chloro-4-(trifluoromethyl)phenyl]-1-(methoxymethyl)-3-azabicyclo[4.1.0]heptane?
The canonical SMILES for (1R)-6-[3-chloro-4-(trifluoromethyl)phenyl]-1-(methoxymethyl)-3-azabicyclo[4.1.0]heptane is COC[C@@]12CNCCC1(c1ccc(C(F)(F)F)c(Cl)c1)C2.
What is the InChIKey of (1R)-6-[3-chloro-4-(trifluoromethyl)phenyl]-1-(methoxymethyl)-3-azabicyclo[4.1.0]heptane?
The InChIKey is KXJGGCUESGCVLH-KWCCSABGSA-N. The full InChI is InChI=1S/C15H17ClF3NO/c1-21-9-13-7-14(13,4-5-20-8-13)10-2-3-11(12(16)6-10)15(17,18)19/h2-3,6,20H,4-5,7-9H2,1H3/t13-,14?/m1/s1.
What are the key properties of (1R)-6-[3-chloro-4-(trifluoromethyl)phenyl]-1-(methoxymethyl)-3-azabicyclo[4.1.0]heptane?
(1R)-6-[3-chloro-4-(trifluoromethyl)phenyl]-1-(methoxymethyl)-3-azabicyclo[4.1.0]heptane has a molecular weight of 319.75 g/mol, XLogP of 3.63, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-6-[3-chloro-4-(trifluoromethyl)phenyl]-1-(methoxymethyl)-3-azabicyclo[4.1.0]heptane is sourced from PubChem (CID 59256025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).