1-[3-amino-4-(trifluoromethoxy)phenyl]ethanone

C9H8F3NO2 — CID 170997628

IUPAC1-[3-amino-4-(trifluoromethoxy)phenyl]ethanone
SMILESCC(=O)c1ccc(OC(F)(F)F)c(N)c1
InChIInChI=1S/C9H8F3NO2/c1-5(14)6-2-3-8(7(13)4-6)15-9(10,11)12/h2-4H,13H2,1H3
InChIKeyCYSFLDXRSXQDKB-UHFFFAOYSA-N
MW219.16 g/mol
LogP2.37
Rot. Bonds2

About 1-[3-amino-4-(trifluoromethoxy)phenyl]ethanone

1-[3-amino-4-(trifluoromethoxy)phenyl]ethanone (PubChem CID 170997628) has the molecular formula C9H8F3NO2 and a molecular weight of 219.16 g/mol. Its IUPAC name is 1-[3-amino-4-(trifluoromethoxy)phenyl]ethanone.

Molecular Properties

Compound Name1-[3-amino-4-(trifluoromethoxy)phenyl]ethanone
PubChem CID170997628
Molecular FormulaC9H8F3NO2
Molecular Weight219.16 g/mol
Exact Mass219.05
IUPAC Name1-[3-amino-4-(trifluoromethoxy)phenyl]ethanone
SMILESCC(=O)c1ccc(OC(F)(F)F)c(N)c1
InChIInChI=1S/C9H8F3NO2/c1-5(14)6-2-3-8(7(13)4-6)15-9(10,11)12/h2-4H,13H2,1H3
InChIKeyCYSFLDXRSXQDKB-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-amino-N-methyl-4-(trifluoromethoxy)benzamide
CID 116628466
3-amino-N-methyl-N-propan-2-yl-4-(trifluoromethoxy)benzamide
CID 116628479
3-amino-N,N-dipropyl-4-(trifluoromethoxy)benzamide
CID 116628476
1-[4-iodo-3-(trifluoromethoxy)phenyl]ethanone
CID 170909672
1-[4-(difluoromethoxy)-3-(trifluoromethoxy)phenyl]ethanone
CID 170997927
3-amino-N-(2-hydroxyethyl)-N-methyl-4-(trifluoromethoxy)benzamide
CID 116628550
3-amino-N-methyl-N-(3-methylbutan-2-yl)-4-(trifluoromethoxy)benzamide
CID 116628590
3-amino-N-(2-amino-2-oxoethyl)-N-ethyl-4-(trifluoromethoxy)benzamide
CID 103100896
3-amino-N-(1-methylcyclopentyl)-4-(trifluoromethoxy)benzamide
CID 116628775
3-amino-N-(1-cyclopropylethyl)-4-(trifluoromethoxy)benzamide
CID 116628580
[3-amino-4-(trifluoromethoxy)phenyl]-pyridin-2-ylmethanone
CID 118802654
3-amino-N-(2-methylsulfanylpropyl)-4-(trifluoromethoxy)benzamide
CID 116628993

Frequently Asked Questions

What is the IUPAC name of 1-[3-amino-4-(trifluoromethoxy)phenyl]ethanone?
The IUPAC name of 1-[3-amino-4-(trifluoromethoxy)phenyl]ethanone (CID 170997628) is 1-[3-amino-4-(trifluoromethoxy)phenyl]ethanone.
What is the SMILES notation for 1-[3-amino-4-(trifluoromethoxy)phenyl]ethanone?
The canonical SMILES for 1-[3-amino-4-(trifluoromethoxy)phenyl]ethanone is CC(=O)c1ccc(OC(F)(F)F)c(N)c1.
What is the InChIKey of 1-[3-amino-4-(trifluoromethoxy)phenyl]ethanone?
The InChIKey is CYSFLDXRSXQDKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8F3NO2/c1-5(14)6-2-3-8(7(13)4-6)15-9(10,11)12/h2-4H,13H2,1H3.
What are the key properties of 1-[3-amino-4-(trifluoromethoxy)phenyl]ethanone?
1-[3-amino-4-(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-4-(trifluoromethoxy)phenyl]ethanone is sourced from PubChem (CID 170997628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).