6-(hydroxymethyl)-3-[3-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexane-2,4-dione

C13H10F3NO3 — CID 115009972

IUPAC6-(hydroxymethyl)-3-[3-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexane-2,4-dione
SMILESO=C1C2C(CO)C2C(=O)N1c1cccc(C(F)(F)F)c1
InChIInChI=1S/C13H10F3NO3/c14-13(15,16)6-2-1-3-7(4-6)17-11(19)9-8(5-18)10(9)12(17)20/h1-4,8-10,18H,5H2
InChIKeyOWYXBWFCAWFTSQ-UHFFFAOYSA-N
MW285.22 g/mol
LogP1.43
Rot. Bonds2

About 6-(hydroxymethyl)-3-[3-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexane-2,4-dione

6-(hydroxymethyl)-3-[3-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexane-2,4-dione (PubChem CID 115009972) has the molecular formula C13H10F3NO3 and a molecular weight of 285.22 g/mol. Its IUPAC name is 6-(hydroxymethyl)-3-[3-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexane-2,4-dione.

Molecular Properties

Compound Name6-(hydroxymethyl)-3-[3-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexane-2,4-dione
PubChem CID115009972
Molecular FormulaC13H10F3NO3
Molecular Weight285.22 g/mol
Exact Mass285.06
IUPAC Name6-(hydroxymethyl)-3-[3-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexane-2,4-dione
SMILESO=C1C2C(CO)C2C(=O)N1c1cccc(C(F)(F)F)c1
InChIInChI=1S/C13H10F3NO3/c14-13(15,16)6-2-1-3-7(4-6)17-11(19)9-8(5-18)10(9)12(17)20/h1-4,8-10,18H,5H2
InChIKeyOWYXBWFCAWFTSQ-UHFFFAOYSA-N
XLogP1.43
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.22
LogP ≤ 51.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

(1R,2R,6S,7R)-4-[3-(trifluoromethyl)phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 21239547
6-(hydroxymethyl)-3-[[3-(trifluoromethyl)phenyl]methyl]-3-azabicyclo[3.1.0]hexane-2,4-dione
CID 115009877
(1S,2R,7R)-4-[3-(trifluoromethyl)phenyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
CID 69106201
(1S,2S,6R,7R,8S,9R)-8,9-dibromo-4-[3-(trifluoromethyl)phenyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
CID 21311397
(1R,2R,6R,7S,8R,9S)-8,9-dibromo-4-[3-(trifluoromethyl)phenyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
CID 23306673
(3aS,4R,7R,7aS)-7-(hydroxymethyl)-2-[3-(trifluoromethyl)phenyl]-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione
CID 98211632
(3aS,4R,7R,7aR)-7-(hydroxymethyl)-2-[3-(trifluoromethyl)phenyl]-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione
CID 99724008
(1S,2R,6S,7S)-10-cyclopentylidene-4-[3-(trifluoromethyl)phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 98052755
(3aR,7aR)-5,6-dimethyl-2-[3-(trifluoromethyl)phenyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 695187
(1R,2S,6S,7S)-10-cyclohexylidene-4-[3-(trifluoromethyl)phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 11905649
(3aS,4R,7S,7aS)-4,7-dimethyl-2-[3-(trifluoromethyl)phenyl]-3a,7a-dihydro-4,7-epoxyisoindole-1,3-dione
CID 27233869
5-ethyl-3-[3-(trifluoromethyl)phenyl]imidazolidine-2,4-dione
CID 61314233

Frequently Asked Questions

What is the IUPAC name of 6-(hydroxymethyl)-3-[3-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexane-2,4-dione?
The IUPAC name of 6-(hydroxymethyl)-3-[3-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexane-2,4-dione (CID 115009972) is 6-(hydroxymethyl)-3-[3-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexane-2,4-dione.
What is the SMILES notation for 6-(hydroxymethyl)-3-[3-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexane-2,4-dione?
The canonical SMILES for 6-(hydroxymethyl)-3-[3-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexane-2,4-dione is O=C1C2C(CO)C2C(=O)N1c1cccc(C(F)(F)F)c1.
What is the InChIKey of 6-(hydroxymethyl)-3-[3-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexane-2,4-dione?
The InChIKey is OWYXBWFCAWFTSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10F3NO3/c14-13(15,16)6-2-1-3-7(4-6)17-11(19)9-8(5-18)10(9)12(17)20/h1-4,8-10,18H,5H2.
What are the key properties of 6-(hydroxymethyl)-3-[3-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexane-2,4-dione?
6-(hydroxymethyl)-3-[3-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexane-2,4-dione has a molecular weight of 285.22 g/mol, XLogP of 1.43, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(hydroxymethyl)-3-[3-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexane-2,4-dione is sourced from PubChem (CID 115009972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).