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

C14H12F3NO3 — CID 115009877

IUPAC6-(hydroxymethyl)-3-[[3-(trifluoromethyl)phenyl]methyl]-3-azabicyclo[3.1.0]hexane-2,4-dione
SMILESO=C1C2C(CO)C2C(=O)N1Cc1cccc(C(F)(F)F)c1
InChIInChI=1S/C14H12F3NO3/c15-14(16,17)8-3-1-2-7(4-8)5-18-12(20)10-9(6-19)11(10)13(18)21/h1-4,9-11,19H,5-6H2
InChIKeyKKSDXUGBZBSQCA-UHFFFAOYSA-N
MW299.25 g/mol
LogP1.43
Rot. Bonds3

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

6-(hydroxymethyl)-3-[[3-(trifluoromethyl)phenyl]methyl]-3-azabicyclo[3.1.0]hexane-2,4-dione (PubChem CID 115009877) has the molecular formula C14H12F3NO3 and a molecular weight of 299.25 g/mol. Its IUPAC name is 6-(hydroxymethyl)-3-[[3-(trifluoromethyl)phenyl]methyl]-3-azabicyclo[3.1.0]hexane-2,4-dione.

Molecular Properties

Compound Name6-(hydroxymethyl)-3-[[3-(trifluoromethyl)phenyl]methyl]-3-azabicyclo[3.1.0]hexane-2,4-dione
PubChem CID115009877
Molecular FormulaC14H12F3NO3
Molecular Weight299.25 g/mol
Exact Mass299.08
IUPAC Name6-(hydroxymethyl)-3-[[3-(trifluoromethyl)phenyl]methyl]-3-azabicyclo[3.1.0]hexane-2,4-dione
SMILESO=C1C2C(CO)C2C(=O)N1Cc1cccc(C(F)(F)F)c1
InChIInChI=1S/C14H12F3NO3/c15-14(16,17)8-3-1-2-7(4-8)5-18-12(20)10-9(6-19)11(10)13(18)21/h1-4,9-11,19H,5-6H2
InChIKeyKKSDXUGBZBSQCA-UHFFFAOYSA-N
XLogP1.43
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.25
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

6-(hydroxymethyl)-3-[3-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexane-2,4-dione
CID 115009972
2-[[3-(trifluoromethyl)phenyl]methyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 176730709
2-[[3-(trifluoromethyl)phenyl]methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 47004139
1-[[3-(trifluoromethyl)phenyl]methyl]-3H-indol-2-one
CID 141283536
4-hydroxy-1-[[3-(trifluoromethyl)phenyl]methyl]-3H-pyrrol-2-one
CID 174649113
(7aR)-6-[[3-(trifluoromethyl)phenyl]methyl]-3,7a-dihydro-1H-imidazo[1,5-c][1,3]thiazole-5,7-dione
CID 110191703
1-cyclopropyl-3-[[3-(trifluoromethyl)phenyl]methyl]imidazolidine-2,4-dione
CID 87022452
(3R,3aS,6aS)-5-benzyl-2-phenyl-3-[3-(trifluoromethyl)phenyl]-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 6586720
(3S,3aR,6aR)-5-benzyl-2-phenyl-3-[3-(trifluoromethyl)phenyl]-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 27851438
1-methyl-2-sulfanylidene-3-[[3-(trifluoromethyl)phenyl]methyl]imidazolidin-4-one
CID 169159945
3-methyl-1-[[3-(trifluoromethyl)phenyl]methyl]piperazine-2,5-dione
CID 64881381
(1S,4R)-2-[[3-(trifluoromethyl)phenyl]methyl]-2-azabicyclo[2.2.1]heptan-3-one
CID 72852920

Frequently Asked Questions

What is the IUPAC name of 6-(hydroxymethyl)-3-[[3-(trifluoromethyl)phenyl]methyl]-3-azabicyclo[3.1.0]hexane-2,4-dione?
The IUPAC name of 6-(hydroxymethyl)-3-[[3-(trifluoromethyl)phenyl]methyl]-3-azabicyclo[3.1.0]hexane-2,4-dione (CID 115009877) is 6-(hydroxymethyl)-3-[[3-(trifluoromethyl)phenyl]methyl]-3-azabicyclo[3.1.0]hexane-2,4-dione.
What is the SMILES notation for 6-(hydroxymethyl)-3-[[3-(trifluoromethyl)phenyl]methyl]-3-azabicyclo[3.1.0]hexane-2,4-dione?
The canonical SMILES for 6-(hydroxymethyl)-3-[[3-(trifluoromethyl)phenyl]methyl]-3-azabicyclo[3.1.0]hexane-2,4-dione is O=C1C2C(CO)C2C(=O)N1Cc1cccc(C(F)(F)F)c1.
What is the InChIKey of 6-(hydroxymethyl)-3-[[3-(trifluoromethyl)phenyl]methyl]-3-azabicyclo[3.1.0]hexane-2,4-dione?
The InChIKey is KKSDXUGBZBSQCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12F3NO3/c15-14(16,17)8-3-1-2-7(4-8)5-18-12(20)10-9(6-19)11(10)13(18)21/h1-4,9-11,19H,5-6H2.
What are the key properties of 6-(hydroxymethyl)-3-[[3-(trifluoromethyl)phenyl]methyl]-3-azabicyclo[3.1.0]hexane-2,4-dione?
6-(hydroxymethyl)-3-[[3-(trifluoromethyl)phenyl]methyl]-3-azabicyclo[3.1.0]hexane-2,4-dione has a molecular weight of 299.25 g/mol, XLogP of 1.43, 3 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]methyl]-3-azabicyclo[3.1.0]hexane-2,4-dione is sourced from PubChem (CID 115009877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).