2,2,2-trifluoro-1-[(5S)-1-(4-hydroxyphenyl)-3-azabicyclo[3.1.0]hexan-3-yl]ethanone

C13H12F3NO2 — CID 163422804

IUPAC2,2,2-trifluoro-1-[(5S)-1-(4-hydroxyphenyl)-3-azabicyclo[3.1.0]hexan-3-yl]ethanone
SMILESO=C(N1C[C@H]2CC2(c2ccc(O)cc2)C1)C(F)(F)F
InChIInChI=1S/C13H12F3NO2/c14-13(15,16)11(19)17-6-9-5-12(9,7-17)8-1-3-10(18)4-2-8/h1-4,9,18H,5-7H2/t9-,12?/m1/s1
InChIKeyAJWYIJBXGAAARU-PKEIRNPWSA-N
MW271.24 g/mol
LogP2.05
Rot. Bonds1

About 2,2,2-trifluoro-1-[(5S)-1-(4-hydroxyphenyl)-3-azabicyclo[3.1.0]hexan-3-yl]ethanone

2,2,2-trifluoro-1-[(5S)-1-(4-hydroxyphenyl)-3-azabicyclo[3.1.0]hexan-3-yl]ethanone (PubChem CID 163422804) has the molecular formula C13H12F3NO2 and a molecular weight of 271.24 g/mol. Its IUPAC name is 2,2,2-trifluoro-1-[(5S)-1-(4-hydroxyphenyl)-3-azabicyclo[3.1.0]hexan-3-yl]ethanone.

Molecular Properties

Compound Name2,2,2-trifluoro-1-[(5S)-1-(4-hydroxyphenyl)-3-azabicyclo[3.1.0]hexan-3-yl]ethanone
PubChem CID163422804
Molecular FormulaC13H12F3NO2
Molecular Weight271.24 g/mol
Exact Mass271.08
IUPAC Name2,2,2-trifluoro-1-[(5S)-1-(4-hydroxyphenyl)-3-azabicyclo[3.1.0]hexan-3-yl]ethanone
SMILESO=C(N1C[C@H]2CC2(c2ccc(O)cc2)C1)C(F)(F)F
InChIInChI=1S/C13H12F3NO2/c14-13(15,16)11(19)17-6-9-5-12(9,7-17)8-1-3-10(18)4-2-8/h1-4,9,18H,5-7H2/t9-,12?/m1/s1
InChIKeyAJWYIJBXGAAARU-PKEIRNPWSA-N
XLogP2.05
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.24
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 2,2,2-trifluoro-1-[(5S)-1-(4-hydroxyphenyl)-3-azabicyclo[3.1.0]hexan-3-yl]ethanone with MolForge

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Related Compounds

4-[(5S)-3-(2,2,2-trifluoroacetyl)-3-azabicyclo[3.1.0]hexan-1-yl]benzaldehyde
CID 59370187
1-[1-(3-acetyl-4-hydroxyphenyl)-3-azabicyclo[3.1.0]hexan-3-yl]-2,2,2-trifluoroethanone
CID 76569173
1-(4-tert-butylphenyl)-3-azabicyclo[3.1.0]hexane-3-carboxylic acid
CID 166708569
(1S,5S)-1-(4-methylphenyl)-3-azabicyclo[3.1.0]hexane-3-carboxamide
CID 98076944
2-(4-hydroxyphenyl)-N-[2-[1-(4-methylphenyl)-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]acetamide
CID 166284084
2,2,2-trifluoro-1-[1-(4-methoxycyclohexa-1,5-dien-1-yl)-3-azabicyclo[3.1.0]hexan-3-yl]ethanone
CID 88579539
tert-butyl 1-[4-(bromomethyl)phenyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 76565056
2,2,2-trifluoro-1-[(1R,5R,7R)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-3-yl]ethanone
CID 10728323
[(1R,3R)-3-[1-(4-tert-butylphenyl)-3-azabicyclo[3.1.0]hexane-3-carbonyl]-1-bicyclo[2.1.0]pentanyl]methyl carbamate
CID 166718526
1-hydroxypentyl 1-(4-methoxyphenyl)-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 135307100
5-[4-[(1R,5S)-3-(2,2,2-trifluoroethyl)-3-azabicyclo[3.1.0]hexan-1-yl]phenyl]pyridine-3-carboxamide
CID 142751138
5-[4-[(1S,5R)-3-(2,2,2-trifluoroethyl)-3-azabicyclo[3.1.0]hexan-1-yl]phenyl]pyridine-3-carboxamide
CID 142751131

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-1-[(5S)-1-(4-hydroxyphenyl)-3-azabicyclo[3.1.0]hexan-3-yl]ethanone?
The IUPAC name of 2,2,2-trifluoro-1-[(5S)-1-(4-hydroxyphenyl)-3-azabicyclo[3.1.0]hexan-3-yl]ethanone (CID 163422804) is 2,2,2-trifluoro-1-[(5S)-1-(4-hydroxyphenyl)-3-azabicyclo[3.1.0]hexan-3-yl]ethanone.
What is the SMILES notation for 2,2,2-trifluoro-1-[(5S)-1-(4-hydroxyphenyl)-3-azabicyclo[3.1.0]hexan-3-yl]ethanone?
The canonical SMILES for 2,2,2-trifluoro-1-[(5S)-1-(4-hydroxyphenyl)-3-azabicyclo[3.1.0]hexan-3-yl]ethanone is O=C(N1C[C@H]2CC2(c2ccc(O)cc2)C1)C(F)(F)F.
What is the InChIKey of 2,2,2-trifluoro-1-[(5S)-1-(4-hydroxyphenyl)-3-azabicyclo[3.1.0]hexan-3-yl]ethanone?
The InChIKey is AJWYIJBXGAAARU-PKEIRNPWSA-N. The full InChI is InChI=1S/C13H12F3NO2/c14-13(15,16)11(19)17-6-9-5-12(9,7-17)8-1-3-10(18)4-2-8/h1-4,9,18H,5-7H2/t9-,12?/m1/s1.
What are the key properties of 2,2,2-trifluoro-1-[(5S)-1-(4-hydroxyphenyl)-3-azabicyclo[3.1.0]hexan-3-yl]ethanone?
2,2,2-trifluoro-1-[(5S)-1-(4-hydroxyphenyl)-3-azabicyclo[3.1.0]hexan-3-yl]ethanone has a molecular weight of 271.24 g/mol, XLogP of 2.05, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-1-[(5S)-1-(4-hydroxyphenyl)-3-azabicyclo[3.1.0]hexan-3-yl]ethanone is sourced from PubChem (CID 163422804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).