6-(3-aminophenyl)-3-methyl-6-(2,2,2-trifluoroethyl)-3-azabicyclo[3.1.0]hexane-2,4-dione

C14H13F3N2O2 — CID 20702478

IUPAC6-(3-aminophenyl)-3-methyl-6-(2,2,2-trifluoroethyl)-3-azabicyclo[3.1.0]hexane-2,4-dione
SMILESCN1C(=O)C2C(C1=O)C2(CC(F)(F)F)c1cccc(N)c1
InChIInChI=1S/C14H13F3N2O2/c1-19-11(20)9-10(12(19)21)13(9,6-14(15,16)17)7-3-2-4-8(18)5-7/h2-5,9-10H,6,18H2,1H3
InChIKeyFCWFQCCBWLPUMN-UHFFFAOYSA-N
MW298.26 g/mol
LogP1.70
Rot. Bonds2

About 6-(3-aminophenyl)-3-methyl-6-(2,2,2-trifluoroethyl)-3-azabicyclo[3.1.0]hexane-2,4-dione

6-(3-aminophenyl)-3-methyl-6-(2,2,2-trifluoroethyl)-3-azabicyclo[3.1.0]hexane-2,4-dione (PubChem CID 20702478) has the molecular formula C14H13F3N2O2 and a molecular weight of 298.26 g/mol. Its IUPAC name is 6-(3-aminophenyl)-3-methyl-6-(2,2,2-trifluoroethyl)-3-azabicyclo[3.1.0]hexane-2,4-dione.

Molecular Properties

Compound Name6-(3-aminophenyl)-3-methyl-6-(2,2,2-trifluoroethyl)-3-azabicyclo[3.1.0]hexane-2,4-dione
PubChem CID20702478
Molecular FormulaC14H13F3N2O2
Molecular Weight298.26 g/mol
Exact Mass298.09
IUPAC Name6-(3-aminophenyl)-3-methyl-6-(2,2,2-trifluoroethyl)-3-azabicyclo[3.1.0]hexane-2,4-dione
SMILESCN1C(=O)C2C(C1=O)C2(CC(F)(F)F)c1cccc(N)c1
InChIInChI=1S/C14H13F3N2O2/c1-19-11(20)9-10(12(19)21)13(9,6-14(15,16)17)7-3-2-4-8(18)5-7/h2-5,9-10H,6,18H2,1H3
InChIKeyFCWFQCCBWLPUMN-UHFFFAOYSA-N
XLogP1.70
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.26
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 6-(3-aminophenyl)-3-methyl-6-(2,2,2-trifluoroethyl)-3-azabicyclo[3.1.0]hexane-2,4-dione with MolForge

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Related Compounds

(1R,5S)-6-(3-aminophenyl)-3,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione
CID 58634076
[(1R,5S)-6-(3-aminophenyl)-3-methyl-3-azabicyclo[3.1.0]hexan-6-yl]methanol
CID 58634079
3-(3-fluoro-1-methylpiperidin-3-yl)aniline
CID 105461987
2-amino-5-[3-(3-aminophenyl)phenyl]-3-(2,2-difluoro-2-hydroxyethyl)-5-methylimidazol-4-one
CID 89028781
3-(2,2,2-trifluoroethyl)aniline
CID 54595012
3-[1-(1-fluoroethyl)cyclopropyl]aniline
CID 84718251
(6R)-6-(3-aminophenyl)-3,5,5,6-tetramethylpyrimidin-4-one
CID 141279766
4-amino-6-[3-(3-aminophenyl)phenyl]-3,6-dimethyl-1H-1,3,5-triazin-2-one
CID 70316871
3-[1-(1-fluoroethyl)cyclobutyl]aniline
CID 84720155
(2R,3S)-2-(3-aminophenyl)-1-propylpyrrolidin-3-amine
CID 178199859
2-(3-aminophenyl)-4-methyl-1,4-benzoxazin-3-one
CID 116990980
1,8,11-trimethyl-14-oxa-11-azatetracyclo[6.5.1.02,7.09,13]tetradeca-2,4,6-triene-10,12-dione
CID 101132123

Frequently Asked Questions

What is the IUPAC name of 6-(3-aminophenyl)-3-methyl-6-(2,2,2-trifluoroethyl)-3-azabicyclo[3.1.0]hexane-2,4-dione?
The IUPAC name of 6-(3-aminophenyl)-3-methyl-6-(2,2,2-trifluoroethyl)-3-azabicyclo[3.1.0]hexane-2,4-dione (CID 20702478) is 6-(3-aminophenyl)-3-methyl-6-(2,2,2-trifluoroethyl)-3-azabicyclo[3.1.0]hexane-2,4-dione.
What is the SMILES notation for 6-(3-aminophenyl)-3-methyl-6-(2,2,2-trifluoroethyl)-3-azabicyclo[3.1.0]hexane-2,4-dione?
The canonical SMILES for 6-(3-aminophenyl)-3-methyl-6-(2,2,2-trifluoroethyl)-3-azabicyclo[3.1.0]hexane-2,4-dione is CN1C(=O)C2C(C1=O)C2(CC(F)(F)F)c1cccc(N)c1.
What is the InChIKey of 6-(3-aminophenyl)-3-methyl-6-(2,2,2-trifluoroethyl)-3-azabicyclo[3.1.0]hexane-2,4-dione?
The InChIKey is FCWFQCCBWLPUMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13F3N2O2/c1-19-11(20)9-10(12(19)21)13(9,6-14(15,16)17)7-3-2-4-8(18)5-7/h2-5,9-10H,6,18H2,1H3.
What are the key properties of 6-(3-aminophenyl)-3-methyl-6-(2,2,2-trifluoroethyl)-3-azabicyclo[3.1.0]hexane-2,4-dione?
6-(3-aminophenyl)-3-methyl-6-(2,2,2-trifluoroethyl)-3-azabicyclo[3.1.0]hexane-2,4-dione has a molecular weight of 298.26 g/mol, XLogP of 1.70, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-aminophenyl)-3-methyl-6-(2,2,2-trifluoroethyl)-3-azabicyclo[3.1.0]hexane-2,4-dione is sourced from PubChem (CID 20702478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).