[(1R,6S)-6-[4-chloro-3-(trifluoromethyl)phenyl]-3-azabicyclo[4.1.0]heptan-1-yl]methanol

C14H15ClF3NO — CID 46853956

IUPAC[(1R,6S)-6-[4-chloro-3-(trifluoromethyl)phenyl]-3-azabicyclo[4.1.0]heptan-1-yl]methanol
SMILESOC[C@@]12CNCC[C@]1(c1ccc(Cl)c(C(F)(F)F)c1)C2
InChIInChI=1S/C14H15ClF3NO/c15-11-2-1-9(5-10(11)14(16,17)18)13-3-4-19-7-12(13,6-13)8-20/h1-2,5,19-20H,3-4,6-8H2/t12-,13-/m1/s1
InChIKeyKTAUHYNNFBUCJL-CHWSQXEVSA-N
MW305.73 g/mol
LogP2.97
Rot. Bonds2

About [(1R,6S)-6-[4-chloro-3-(trifluoromethyl)phenyl]-3-azabicyclo[4.1.0]heptan-1-yl]methanol

[(1R,6S)-6-[4-chloro-3-(trifluoromethyl)phenyl]-3-azabicyclo[4.1.0]heptan-1-yl]methanol (PubChem CID 46853956) has the molecular formula C14H15ClF3NO and a molecular weight of 305.73 g/mol. Its IUPAC name is [(1R,6S)-6-[4-chloro-3-(trifluoromethyl)phenyl]-3-azabicyclo[4.1.0]heptan-1-yl]methanol.

Molecular Properties

Compound Name[(1R,6S)-6-[4-chloro-3-(trifluoromethyl)phenyl]-3-azabicyclo[4.1.0]heptan-1-yl]methanol
PubChem CID46853956
Molecular FormulaC14H15ClF3NO
Molecular Weight305.73 g/mol
Exact Mass305.08
IUPAC Name[(1R,6S)-6-[4-chloro-3-(trifluoromethyl)phenyl]-3-azabicyclo[4.1.0]heptan-1-yl]methanol
SMILESOC[C@@]12CNCC[C@]1(c1ccc(Cl)c(C(F)(F)F)c1)C2
InChIInChI=1S/C14H15ClF3NO/c15-11-2-1-9(5-10(11)14(16,17)18)13-3-4-19-7-12(13,6-13)8-20/h1-2,5,19-20H,3-4,6-8H2/t12-,13-/m1/s1
InChIKeyKTAUHYNNFBUCJL-CHWSQXEVSA-N
XLogP2.97
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.73
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze [(1R,6S)-6-[4-chloro-3-(trifluoromethyl)phenyl]-3-azabicyclo[4.1.0]heptan-1-yl]methanol with MolForge

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Related Compounds

Rac-1-(3,4-dichlorophenyl)-3-azabicyclo[4.1.0]heptan-6-YL)methanol (structural mix)
CID 24802843
(1R,6S)-6-(4-chlorophenyl)-1-(methoxymethyl)-3-azabicyclo[4.1.0]heptane
CID 24803009
(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
(1R,6S)-6-(3,4-dichlorophenyl)-1-(2,2,2-trifluoroethoxymethyl)-3-azabicyclo[4.1.0]heptane
CID 24803344
(1S,6R)-6-[4-chloro-3-(trifluoromethyl)phenyl]-1-(methoxymethyl)-3-azabicyclo[4.1.0]heptane
CID 24803015
(1S,6R)-6-[3-chloro-4-(trifluoromethyl)phenyl]-1-(methoxymethyl)-3-azabicyclo[4.1.0]heptane
CID 24803182
(1S,6R)-6-(3,4-dichlorophenyl)-1-(2,2,2-trifluoroethoxymethyl)-3-azabicyclo[4.1.0]heptane
CID 24803187
6-(3-Chloro-4-fluorophenyl)-1-(methoxymethyl)-3-azabicyclo[4.1.0]heptane
CID 56657195
6-[4-Chloro-3-(trifluoromethyl)phenyl]-1-(methoxymethyl)-3-azabicyclo[4.1.0]heptane
CID 56660719
6-(3,4-Dichlorophenyl)-1-(2,2,2-trifluoroethoxymethyl)-3-azabicyclo[4.1.0]heptane
CID 56674536

Frequently Asked Questions

What is the IUPAC name of [(1R,6S)-6-[4-chloro-3-(trifluoromethyl)phenyl]-3-azabicyclo[4.1.0]heptan-1-yl]methanol?
The IUPAC name of [(1R,6S)-6-[4-chloro-3-(trifluoromethyl)phenyl]-3-azabicyclo[4.1.0]heptan-1-yl]methanol (CID 46853956) is [(1R,6S)-6-[4-chloro-3-(trifluoromethyl)phenyl]-3-azabicyclo[4.1.0]heptan-1-yl]methanol.
What is the SMILES notation for [(1R,6S)-6-[4-chloro-3-(trifluoromethyl)phenyl]-3-azabicyclo[4.1.0]heptan-1-yl]methanol?
The canonical SMILES for [(1R,6S)-6-[4-chloro-3-(trifluoromethyl)phenyl]-3-azabicyclo[4.1.0]heptan-1-yl]methanol is OC[C@@]12CNCC[C@]1(c1ccc(Cl)c(C(F)(F)F)c1)C2.
What is the InChIKey of [(1R,6S)-6-[4-chloro-3-(trifluoromethyl)phenyl]-3-azabicyclo[4.1.0]heptan-1-yl]methanol?
The InChIKey is KTAUHYNNFBUCJL-CHWSQXEVSA-N. The full InChI is InChI=1S/C14H15ClF3NO/c15-11-2-1-9(5-10(11)14(16,17)18)13-3-4-19-7-12(13,6-13)8-20/h1-2,5,19-20H,3-4,6-8H2/t12-,13-/m1/s1.
What are the key properties of [(1R,6S)-6-[4-chloro-3-(trifluoromethyl)phenyl]-3-azabicyclo[4.1.0]heptan-1-yl]methanol?
[(1R,6S)-6-[4-chloro-3-(trifluoromethyl)phenyl]-3-azabicyclo[4.1.0]heptan-1-yl]methanol has a molecular weight of 305.73 g/mol, XLogP of 2.97, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,6S)-6-[4-chloro-3-(trifluoromethyl)phenyl]-3-azabicyclo[4.1.0]heptan-1-yl]methanol is sourced from PubChem (CID 46853956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).