2-azido-1-[3-(trifluoromethoxy)phenyl]ethanone

C9H6F3N3O2 — CID 86632013

IUPAC2-azido-1-[3-(trifluoromethoxy)phenyl]ethanone
SMILES[N-]=[N+]=NCC(=O)c1cccc(OC(F)(F)F)c1
InChIInChI=1S/C9H6F3N3O2/c10-9(11,12)17-7-3-1-2-6(4-7)8(16)5-14-15-13/h1-4H,5H2
InChIKeyCIVSAPLSLHCUOI-UHFFFAOYSA-N
MW245.16 g/mol
LogP3.08
Rot. Bonds4

About 2-azido-1-[3-(trifluoromethoxy)phenyl]ethanone

2-azido-1-[3-(trifluoromethoxy)phenyl]ethanone (PubChem CID 86632013) has the molecular formula C9H6F3N3O2 and a molecular weight of 245.16 g/mol. Its IUPAC name is 2-azido-1-[3-(trifluoromethoxy)phenyl]ethanone.

Molecular Properties

Compound Name2-azido-1-[3-(trifluoromethoxy)phenyl]ethanone
PubChem CID86632013
Molecular FormulaC9H6F3N3O2
Molecular Weight245.16 g/mol
Exact Mass245.04
IUPAC Name2-azido-1-[3-(trifluoromethoxy)phenyl]ethanone
SMILES[N-]=[N+]=NCC(=O)c1cccc(OC(F)(F)F)c1
InChIInChI=1S/C9H6F3N3O2/c10-9(11,12)17-7-3-1-2-6(4-7)8(16)5-14-15-13/h1-4H,5H2
InChIKeyCIVSAPLSLHCUOI-UHFFFAOYSA-N
XLogP3.08
TPSA75.06 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.16
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

7-chloro-1-[3-(trifluoromethoxy)phenyl]heptan-1-one
CID 24726789
2-cyclopentyl-1-[3-(trifluoromethoxy)phenyl]ethanone
CID 114971356
2-(4-chlorophenyl)-1-[3-(trifluoromethoxy)phenyl]ethanone
CID 63411353
3-methyl-1-[3-(trifluoromethoxy)phenyl]pentan-1-one
CID 114971379
3-(trifluoromethoxy)benzamide;hydrochloride
CID 66971456
2-cyclohexyl-1-[3-(trifluoromethoxy)phenyl]ethanone
CID 114971407
3-amino-4-methyl-1-[3-(trifluoromethoxy)phenyl]pentan-1-one
CID 116606380
(4-aminophenyl)-[3-(trifluoromethoxy)phenyl]methanone
CID 116548826
2-amino-2-methyl-1-[3-(trifluoromethoxy)phenyl]propan-1-one
CID 116560235
4-(2-azidoacetyl)benzoic acid
CID 143075130
3-(furan-2-yl)-1-[3-(trifluoromethoxy)phenyl]propan-1-one
CID 105098497
(4-ethylphenyl)-[3-(trifluoromethoxy)phenyl]methanone
CID 63411511

Frequently Asked Questions

What is the IUPAC name of 2-azido-1-[3-(trifluoromethoxy)phenyl]ethanone?
The IUPAC name of 2-azido-1-[3-(trifluoromethoxy)phenyl]ethanone (CID 86632013) is 2-azido-1-[3-(trifluoromethoxy)phenyl]ethanone.
What is the SMILES notation for 2-azido-1-[3-(trifluoromethoxy)phenyl]ethanone?
The canonical SMILES for 2-azido-1-[3-(trifluoromethoxy)phenyl]ethanone is [N-]=[N+]=NCC(=O)c1cccc(OC(F)(F)F)c1.
What is the InChIKey of 2-azido-1-[3-(trifluoromethoxy)phenyl]ethanone?
The InChIKey is CIVSAPLSLHCUOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6F3N3O2/c10-9(11,12)17-7-3-1-2-6(4-7)8(16)5-14-15-13/h1-4H,5H2.
What are the key properties of 2-azido-1-[3-(trifluoromethoxy)phenyl]ethanone?
2-azido-1-[3-(trifluoromethoxy)phenyl]ethanone has a molecular weight of 245.16 g/mol, XLogP of 3.08, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-azido-1-[3-(trifluoromethoxy)phenyl]ethanone is sourced from PubChem (CID 86632013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).