2-diazo-3,3,3-trifluoro-1-phenylpropan-1-one

C9H5F3N2O — CID 162513302

IUPAC2-diazo-3,3,3-trifluoro-1-phenylpropan-1-one
SMILES[N-]=[N+]=C(C(=O)c1ccccc1)C(F)(F)F
InChIInChI=1S/C9H5F3N2O/c10-9(11,12)8(14-13)7(15)6-4-2-1-3-5-6/h1-5H
InChIKeyZEBYZUBYMYDQQX-UHFFFAOYSA-N
MW214.15 g/mol
LogP2.10
Rot. Bonds2

About 2-diazo-3,3,3-trifluoro-1-phenylpropan-1-one

2-diazo-3,3,3-trifluoro-1-phenylpropan-1-one (PubChem CID 162513302) has the molecular formula C9H5F3N2O and a molecular weight of 214.15 g/mol. Its IUPAC name is 2-diazo-3,3,3-trifluoro-1-phenylpropan-1-one.

Molecular Properties

Compound Name2-diazo-3,3,3-trifluoro-1-phenylpropan-1-one
PubChem CID162513302
Molecular FormulaC9H5F3N2O
Molecular Weight214.15 g/mol
Exact Mass214.04
IUPAC Name2-diazo-3,3,3-trifluoro-1-phenylpropan-1-one
SMILES[N-]=[N+]=C(C(=O)c1ccccc1)C(F)(F)F
InChIInChI=1S/C9H5F3N2O/c10-9(11,12)8(14-13)7(15)6-4-2-1-3-5-6/h1-5H
InChIKeyZEBYZUBYMYDQQX-UHFFFAOYSA-N
XLogP2.10
TPSA53.47 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.15
LogP ≤ 52.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Analyze 2-diazo-3,3,3-trifluoro-1-phenylpropan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-diazo-2-fluoro-1-phenylethanone
CID 151445547
3,3,3-trifluoro-1-phenylpropane-1,2-dione;hydrate
CID 2781162
bis(1,2-diphenylethane-1,2-dione);hydrogen peroxide
CID 18415505
bis(1,2-diphenylethane-1,2-dione);dihydrochloride
CID 67930699
1,2-diphenylethane-1,2-dione bromide
CID 86754555
1,2-diphenylethane-1,2-dione;sulfane
CID 159672950
1,2-diphenylethane-1,2-dione;iron
CID 70488368
1,2-diphenylethane-1,2-dione;hydrofluoride
CID 158476796
(2S)-2-[(2-diazo-3,3,3-trifluoropropanoyl)amino]-3-phenylpropanoic acid
CID 102426838
4,4,4-trifluoro-1-phenylbutane-1,2-dione
CID 101085965
2-oxo-2-phenylacetyl azide
CID 54447915
bis(1,2-diphenylethane-1,2-dione);silylidenezirconium
CID 158973097

Frequently Asked Questions

What is the IUPAC name of 2-diazo-3,3,3-trifluoro-1-phenylpropan-1-one?
The IUPAC name of 2-diazo-3,3,3-trifluoro-1-phenylpropan-1-one (CID 162513302) is 2-diazo-3,3,3-trifluoro-1-phenylpropan-1-one.
What is the SMILES notation for 2-diazo-3,3,3-trifluoro-1-phenylpropan-1-one?
The canonical SMILES for 2-diazo-3,3,3-trifluoro-1-phenylpropan-1-one is [N-]=[N+]=C(C(=O)c1ccccc1)C(F)(F)F.
What is the InChIKey of 2-diazo-3,3,3-trifluoro-1-phenylpropan-1-one?
The InChIKey is ZEBYZUBYMYDQQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5F3N2O/c10-9(11,12)8(14-13)7(15)6-4-2-1-3-5-6/h1-5H.
What are the key properties of 2-diazo-3,3,3-trifluoro-1-phenylpropan-1-one?
2-diazo-3,3,3-trifluoro-1-phenylpropan-1-one has a molecular weight of 214.15 g/mol, XLogP of 2.10, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-diazo-3,3,3-trifluoro-1-phenylpropan-1-one is sourced from PubChem (CID 162513302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).