[(1R,5S)-3-[4-(trifluoromethylsulfinyl)phenyl]-3-azabicyclo[3.1.0]hexan-6-yl]methanol

C13H14F3NO2S — CID 166248400

IUPAC[(1R,5S)-3-[4-(trifluoromethylsulfinyl)phenyl]-3-azabicyclo[3.1.0]hexan-6-yl]methanol
SMILESO=S(c1ccc(N2C[C@@H]3C(CO)[C@@H]3C2)cc1)C(F)(F)F
InChIInChI=1S/C13H14F3NO2S/c14-13(15,16)20(19)9-3-1-8(2-4-9)17-5-10-11(6-17)12(10)7-18/h1-4,10-12,18H,5-7H2/t10-,11+,12?,20?
InChIKeyLUANQNHCCWUCMC-SDNMZWPBSA-N
MW305.32 g/mol
LogP1.99
Rot. Bonds3

About [(1R,5S)-3-[4-(trifluoromethylsulfinyl)phenyl]-3-azabicyclo[3.1.0]hexan-6-yl]methanol

[(1R,5S)-3-[4-(trifluoromethylsulfinyl)phenyl]-3-azabicyclo[3.1.0]hexan-6-yl]methanol (PubChem CID 166248400) has the molecular formula C13H14F3NO2S and a molecular weight of 305.32 g/mol. Its IUPAC name is [(1R,5S)-3-[4-(trifluoromethylsulfinyl)phenyl]-3-azabicyclo[3.1.0]hexan-6-yl]methanol.

Molecular Properties

Compound Name[(1R,5S)-3-[4-(trifluoromethylsulfinyl)phenyl]-3-azabicyclo[3.1.0]hexan-6-yl]methanol
PubChem CID166248400
Molecular FormulaC13H14F3NO2S
Molecular Weight305.32 g/mol
Exact Mass305.07
IUPAC Name[(1R,5S)-3-[4-(trifluoromethylsulfinyl)phenyl]-3-azabicyclo[3.1.0]hexan-6-yl]methanol
SMILESO=S(c1ccc(N2C[C@@H]3C(CO)[C@@H]3C2)cc1)C(F)(F)F
InChIInChI=1S/C13H14F3NO2S/c14-13(15,16)20(19)9-3-1-8(2-4-9)17-5-10-11(6-17)12(10)7-18/h1-4,10-12,18H,5-7H2/t10-,11+,12?,20?
InChIKeyLUANQNHCCWUCMC-SDNMZWPBSA-N
XLogP1.99
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.32
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [(1R,5S)-3-[4-(trifluoromethylsulfinyl)phenyl]-3-azabicyclo[3.1.0]hexan-6-yl]methanol?
The IUPAC name of [(1R,5S)-3-[4-(trifluoromethylsulfinyl)phenyl]-3-azabicyclo[3.1.0]hexan-6-yl]methanol (CID 166248400) is [(1R,5S)-3-[4-(trifluoromethylsulfinyl)phenyl]-3-azabicyclo[3.1.0]hexan-6-yl]methanol.
What is the SMILES notation for [(1R,5S)-3-[4-(trifluoromethylsulfinyl)phenyl]-3-azabicyclo[3.1.0]hexan-6-yl]methanol?
The canonical SMILES for [(1R,5S)-3-[4-(trifluoromethylsulfinyl)phenyl]-3-azabicyclo[3.1.0]hexan-6-yl]methanol is O=S(c1ccc(N2C[C@@H]3C(CO)[C@@H]3C2)cc1)C(F)(F)F.
What is the InChIKey of [(1R,5S)-3-[4-(trifluoromethylsulfinyl)phenyl]-3-azabicyclo[3.1.0]hexan-6-yl]methanol?
The InChIKey is LUANQNHCCWUCMC-SDNMZWPBSA-N. The full InChI is InChI=1S/C13H14F3NO2S/c14-13(15,16)20(19)9-3-1-8(2-4-9)17-5-10-11(6-17)12(10)7-18/h1-4,10-12,18H,5-7H2/t10-,11+,12?,20?.
What are the key properties of [(1R,5S)-3-[4-(trifluoromethylsulfinyl)phenyl]-3-azabicyclo[3.1.0]hexan-6-yl]methanol?
[(1R,5S)-3-[4-(trifluoromethylsulfinyl)phenyl]-3-azabicyclo[3.1.0]hexan-6-yl]methanol has a molecular weight of 305.32 g/mol, XLogP of 1.99, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,5S)-3-[4-(trifluoromethylsulfinyl)phenyl]-3-azabicyclo[3.1.0]hexan-6-yl]methanol is sourced from PubChem (CID 166248400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).