1-[1-(3-acetyl-4-hydroxyphenyl)-3-azabicyclo[3.1.0]hexan-3-yl]-2,2,2-trifluoroethanone

C15H14F3NO3 — CID 76569173

IUPAC1-[1-(3-acetyl-4-hydroxyphenyl)-3-azabicyclo[3.1.0]hexan-3-yl]-2,2,2-trifluoroethanone
SMILESCC(=O)c1cc(C23CC2CN(C(=O)C(F)(F)F)C3)ccc1O
InChIInChI=1S/C15H14F3NO3/c1-8(20)11-4-9(2-3-12(11)21)14-5-10(14)6-19(7-14)13(22)15(16,17)18/h2-4,10,21H,5-7H2,1H3
InChIKeyHXGVCNNLIOCOGC-UHFFFAOYSA-N
MW313.28 g/mol
LogP2.26
Rot. Bonds2

About 1-[1-(3-acetyl-4-hydroxyphenyl)-3-azabicyclo[3.1.0]hexan-3-yl]-2,2,2-trifluoroethanone

1-[1-(3-acetyl-4-hydroxyphenyl)-3-azabicyclo[3.1.0]hexan-3-yl]-2,2,2-trifluoroethanone (PubChem CID 76569173) has the molecular formula C15H14F3NO3 and a molecular weight of 313.28 g/mol. Its IUPAC name is 1-[1-(3-acetyl-4-hydroxyphenyl)-3-azabicyclo[3.1.0]hexan-3-yl]-2,2,2-trifluoroethanone.

Molecular Properties

Compound Name1-[1-(3-acetyl-4-hydroxyphenyl)-3-azabicyclo[3.1.0]hexan-3-yl]-2,2,2-trifluoroethanone
PubChem CID76569173
Molecular FormulaC15H14F3NO3
Molecular Weight313.28 g/mol
Exact Mass313.09
IUPAC Name1-[1-(3-acetyl-4-hydroxyphenyl)-3-azabicyclo[3.1.0]hexan-3-yl]-2,2,2-trifluoroethanone
SMILESCC(=O)c1cc(C23CC2CN(C(=O)C(F)(F)F)C3)ccc1O
InChIInChI=1S/C15H14F3NO3/c1-8(20)11-4-9(2-3-12(11)21)14-5-10(14)6-19(7-14)13(22)15(16,17)18/h2-4,10,21H,5-7H2,1H3
InChIKeyHXGVCNNLIOCOGC-UHFFFAOYSA-N
XLogP2.26
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.28
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(3-acetyl-4-hydroxyphenyl)-3-azabicyclo[3.1.0]hexan-3-yl]-2,2,2-trifluoroethanone?
The IUPAC name of 1-[1-(3-acetyl-4-hydroxyphenyl)-3-azabicyclo[3.1.0]hexan-3-yl]-2,2,2-trifluoroethanone (CID 76569173) is 1-[1-(3-acetyl-4-hydroxyphenyl)-3-azabicyclo[3.1.0]hexan-3-yl]-2,2,2-trifluoroethanone.
What is the SMILES notation for 1-[1-(3-acetyl-4-hydroxyphenyl)-3-azabicyclo[3.1.0]hexan-3-yl]-2,2,2-trifluoroethanone?
The canonical SMILES for 1-[1-(3-acetyl-4-hydroxyphenyl)-3-azabicyclo[3.1.0]hexan-3-yl]-2,2,2-trifluoroethanone is CC(=O)c1cc(C23CC2CN(C(=O)C(F)(F)F)C3)ccc1O.
What is the InChIKey of 1-[1-(3-acetyl-4-hydroxyphenyl)-3-azabicyclo[3.1.0]hexan-3-yl]-2,2,2-trifluoroethanone?
The InChIKey is HXGVCNNLIOCOGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14F3NO3/c1-8(20)11-4-9(2-3-12(11)21)14-5-10(14)6-19(7-14)13(22)15(16,17)18/h2-4,10,21H,5-7H2,1H3.
What are the key properties of 1-[1-(3-acetyl-4-hydroxyphenyl)-3-azabicyclo[3.1.0]hexan-3-yl]-2,2,2-trifluoroethanone?
1-[1-(3-acetyl-4-hydroxyphenyl)-3-azabicyclo[3.1.0]hexan-3-yl]-2,2,2-trifluoroethanone has a molecular weight of 313.28 g/mol, XLogP of 2.26, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(3-acetyl-4-hydroxyphenyl)-3-azabicyclo[3.1.0]hexan-3-yl]-2,2,2-trifluoroethanone is sourced from PubChem (CID 76569173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).