1-[2-amino-5-(3,3,3-trifluoropropoxy)phenyl]ethanone

C11H12F3NO2 — CID 104613361

IUPAC1-[2-amino-5-(3,3,3-trifluoropropoxy)phenyl]ethanone
SMILESCC(=O)c1cc(OCCC(F)(F)F)ccc1N
InChIInChI=1S/C11H12F3NO2/c1-7(16)9-6-8(2-3-10(9)15)17-5-4-11(12,13)14/h2-3,6H,4-5,15H2,1H3
InChIKeyUEXAUJUJJOJZJA-UHFFFAOYSA-N
MW247.22 g/mol
LogP2.80
Rot. Bonds4

About 1-[2-amino-5-(3,3,3-trifluoropropoxy)phenyl]ethanone

1-[2-amino-5-(3,3,3-trifluoropropoxy)phenyl]ethanone (PubChem CID 104613361) has the molecular formula C11H12F3NO2 and a molecular weight of 247.22 g/mol. Its IUPAC name is 1-[2-amino-5-(3,3,3-trifluoropropoxy)phenyl]ethanone.

Molecular Properties

Compound Name1-[2-amino-5-(3,3,3-trifluoropropoxy)phenyl]ethanone
PubChem CID104613361
Molecular FormulaC11H12F3NO2
Molecular Weight247.22 g/mol
Exact Mass247.08
IUPAC Name1-[2-amino-5-(3,3,3-trifluoropropoxy)phenyl]ethanone
SMILESCC(=O)c1cc(OCCC(F)(F)F)ccc1N
InChIInChI=1S/C11H12F3NO2/c1-7(16)9-6-8(2-3-10(9)15)17-5-4-11(12,13)14/h2-3,6H,4-5,15H2,1H3
InChIKeyUEXAUJUJJOJZJA-UHFFFAOYSA-N
XLogP2.80
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.22
LogP ≤ 52.80
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

1-[2-amino-5-(3-methylbutoxy)phenyl]ethanone
CID 104613220
2-amino-5-propoxybenzoic acid
CID 12719187
1-[2-amino-5-(2,2,2-trifluoroethyl)phenyl]ethanone
CID 137434412
2-amino-5-(2-methoxyethoxy)benzoic acid
CID 12719199
2-fluoro-4-(3,3,3-trifluoropropoxy)benzoic acid
CID 69019004
2,4-bis(3,3,3-trifluoropropoxy)benzoyl chloride
CID 174777244
4-(4,4,4-trifluorobutoxy)benzene-1,2-diamine
CID 106748542
2-amino-5-(3-hydroxypropoxy)benzamide
CID 61307251
2-amino-5-(2-ethoxyethoxy)benzamide
CID 61306678
4-(4-amino-3-methoxycarbonylphenoxy)butanoic acid;2,2,2-trifluoroacetic acid
CID 170357258
1-(2-amino-5-propoxyphenyl)butan-1-one
CID 112541199
2-amino-5-(2-hydroxyethoxy)-N-methylbenzamide
CID 70096875

Frequently Asked Questions

What is the IUPAC name of 1-[2-amino-5-(3,3,3-trifluoropropoxy)phenyl]ethanone?
The IUPAC name of 1-[2-amino-5-(3,3,3-trifluoropropoxy)phenyl]ethanone (CID 104613361) is 1-[2-amino-5-(3,3,3-trifluoropropoxy)phenyl]ethanone.
What is the SMILES notation for 1-[2-amino-5-(3,3,3-trifluoropropoxy)phenyl]ethanone?
The canonical SMILES for 1-[2-amino-5-(3,3,3-trifluoropropoxy)phenyl]ethanone is CC(=O)c1cc(OCCC(F)(F)F)ccc1N.
What is the InChIKey of 1-[2-amino-5-(3,3,3-trifluoropropoxy)phenyl]ethanone?
The InChIKey is UEXAUJUJJOJZJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F3NO2/c1-7(16)9-6-8(2-3-10(9)15)17-5-4-11(12,13)14/h2-3,6H,4-5,15H2,1H3.
What are the key properties of 1-[2-amino-5-(3,3,3-trifluoropropoxy)phenyl]ethanone?
1-[2-amino-5-(3,3,3-trifluoropropoxy)phenyl]ethanone has a molecular weight of 247.22 g/mol, XLogP of 2.80, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-amino-5-(3,3,3-trifluoropropoxy)phenyl]ethanone is sourced from PubChem (CID 104613361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).