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

C9H8F3NO2 — CID 170997627

IUPAC1-[3-amino-2-(trifluoromethoxy)phenyl]ethanone
SMILESCC(=O)c1cccc(N)c1OC(F)(F)F
InChIInChI=1S/C9H8F3NO2/c1-5(14)6-3-2-4-7(13)8(6)15-9(10,11)12/h2-4H,13H2,1H3
InChIKeyZNBCERHLQQNDES-UHFFFAOYSA-N
MW219.16 g/mol
LogP2.37
Rot. Bonds2

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

1-[3-amino-2-(trifluoromethoxy)phenyl]ethanone (PubChem CID 170997627) has the molecular formula C9H8F3NO2 and a molecular weight of 219.16 g/mol. Its IUPAC name is 1-[3-amino-2-(trifluoromethoxy)phenyl]ethanone.

Molecular Properties

Compound Name1-[3-amino-2-(trifluoromethoxy)phenyl]ethanone
PubChem CID170997627
Molecular FormulaC9H8F3NO2
Molecular Weight219.16 g/mol
Exact Mass219.05
IUPAC Name1-[3-amino-2-(trifluoromethoxy)phenyl]ethanone
SMILESCC(=O)c1cccc(N)c1OC(F)(F)F
InChIInChI=1S/C9H8F3NO2/c1-5(14)6-3-2-4-7(13)8(6)15-9(10,11)12/h2-4H,13H2,1H3
InChIKeyZNBCERHLQQNDES-UHFFFAOYSA-N
XLogP2.37
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.16
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-acetyl-2-(trifluoromethoxy)benzoic acid
CID 174762676
1-(3-amino-2-trimethylsilyloxyphenyl)ethanone
CID 167720132
1-[3,4-difluoro-2-(trifluoromethoxy)phenyl]ethanone
CID 171005731
2-[3-amino-2-(trifluoromethoxy)phenyl]-2-hydroxyacetic acid
CID 134624036
1-[4-bromo-3-fluoro-2-(trifluoromethoxy)phenyl]ethanone
CID 171001252
1-[6-amino-3-bromo-2-(trifluoromethoxy)phenyl]ethanone
CID 131465353
1-[2-[2-(trifluoromethoxy)phenyl]phenyl]ethanone
CID 16768650
4-acetyl-2-bromo-3-(trifluoromethoxy)benzaldehyde
CID 171000276
1-[4-amino-3-methoxy-2-(trifluoromethyl)phenyl]ethanone
CID 171027885
4-amino-2-bromo-3-(trifluoromethoxy)benzoic acid
CID 118834468
3-phenyl-2-(trifluoromethoxy)aniline
CID 68852161
3-amino-2-methoxybenzoic acid
CID 19849158

Frequently Asked Questions

What is the IUPAC name of 1-[3-amino-2-(trifluoromethoxy)phenyl]ethanone?
The IUPAC name of 1-[3-amino-2-(trifluoromethoxy)phenyl]ethanone (CID 170997627) is 1-[3-amino-2-(trifluoromethoxy)phenyl]ethanone.
What is the SMILES notation for 1-[3-amino-2-(trifluoromethoxy)phenyl]ethanone?
The canonical SMILES for 1-[3-amino-2-(trifluoromethoxy)phenyl]ethanone is CC(=O)c1cccc(N)c1OC(F)(F)F.
What is the InChIKey of 1-[3-amino-2-(trifluoromethoxy)phenyl]ethanone?
The InChIKey is ZNBCERHLQQNDES-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8F3NO2/c1-5(14)6-3-2-4-7(13)8(6)15-9(10,11)12/h2-4H,13H2,1H3.
What are the key properties of 1-[3-amino-2-(trifluoromethoxy)phenyl]ethanone?
1-[3-amino-2-(trifluoromethoxy)phenyl]ethanone has a molecular weight of 219.16 g/mol, XLogP of 2.37, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-amino-2-(trifluoromethoxy)phenyl]ethanone is sourced from PubChem (CID 170997627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).