1-[4-amino-5-ethoxy-2-(trifluoromethyl)phenyl]ethanone

C11H12F3NO2 — CID 171026594

IUPAC1-[4-amino-5-ethoxy-2-(trifluoromethyl)phenyl]ethanone
SMILESCCOc1cc(C(C)=O)c(C(F)(F)F)cc1N
InChIInChI=1S/C11H12F3NO2/c1-3-17-10-4-7(6(2)16)8(5-9(10)15)11(12,13)14/h4-5H,3,15H2,1-2H3
InChIKeyAPTXJWPJFJQCPU-UHFFFAOYSA-N
MW247.22 g/mol
LogP2.89
Rot. Bonds3

About 1-[4-amino-5-ethoxy-2-(trifluoromethyl)phenyl]ethanone

1-[4-amino-5-ethoxy-2-(trifluoromethyl)phenyl]ethanone (PubChem CID 171026594) has the molecular formula C11H12F3NO2 and a molecular weight of 247.22 g/mol. Its IUPAC name is 1-[4-amino-5-ethoxy-2-(trifluoromethyl)phenyl]ethanone.

Molecular Properties

Compound Name1-[4-amino-5-ethoxy-2-(trifluoromethyl)phenyl]ethanone
PubChem CID171026594
Molecular FormulaC11H12F3NO2
Molecular Weight247.22 g/mol
Exact Mass247.08
IUPAC Name1-[4-amino-5-ethoxy-2-(trifluoromethyl)phenyl]ethanone
SMILESCCOc1cc(C(C)=O)c(C(F)(F)F)cc1N
InChIInChI=1S/C11H12F3NO2/c1-3-17-10-4-7(6(2)16)8(5-9(10)15)11(12,13)14/h4-5H,3,15H2,1-2H3
InChIKeyAPTXJWPJFJQCPU-UHFFFAOYSA-N
XLogP2.89
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.22
LogP ≤ 52.89
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-(4-amino-5-ethoxy-2-ethylphenyl)ethanone
CID 171034047
1-[2-(difluoromethyl)-4-ethoxy-5-(trifluoromethyl)phenyl]ethanone
CID 171032408
1-[5-amino-4-methyl-2-(trifluoromethyl)phenyl]ethanone
CID 131369725
ethyl 2-[4-amino-2,5-bis(trifluoromethyl)phenyl]acetate
CID 134633207
4-ethoxy-5-fluoro-2-(trifluoromethyl)benzoic acid
CID 171002908
methyl 4-amino-5-methoxy-2-(trifluoromethyl)benzoate
CID 67254453
1-[5-chloro-3-ethoxy-2-(trifluoromethyl)phenyl]ethanone
CID 171002694
tert-butyl N-[2-amino-5-ethoxy-4-(trifluoromethyl)phenyl]carbamate
CID 67361421
1-(4-amino-2-ethoxyphenyl)ethanone
CID 53402816
1-[4,5-dimethyl-2-(trifluoromethyl)phenyl]ethanone
CID 131384993
1-(5-amino-2-ethoxyphenyl)ethanone;hydrochloride
CID 23470682
N-[4-amino-3-(trifluoromethyl)phenyl]-3,4,5-triethoxybenzamide
CID 16770916

Frequently Asked Questions

What is the IUPAC name of 1-[4-amino-5-ethoxy-2-(trifluoromethyl)phenyl]ethanone?
The IUPAC name of 1-[4-amino-5-ethoxy-2-(trifluoromethyl)phenyl]ethanone (CID 171026594) is 1-[4-amino-5-ethoxy-2-(trifluoromethyl)phenyl]ethanone.
What is the SMILES notation for 1-[4-amino-5-ethoxy-2-(trifluoromethyl)phenyl]ethanone?
The canonical SMILES for 1-[4-amino-5-ethoxy-2-(trifluoromethyl)phenyl]ethanone is CCOc1cc(C(C)=O)c(C(F)(F)F)cc1N.
What is the InChIKey of 1-[4-amino-5-ethoxy-2-(trifluoromethyl)phenyl]ethanone?
The InChIKey is APTXJWPJFJQCPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F3NO2/c1-3-17-10-4-7(6(2)16)8(5-9(10)15)11(12,13)14/h4-5H,3,15H2,1-2H3.
What are the key properties of 1-[4-amino-5-ethoxy-2-(trifluoromethyl)phenyl]ethanone?
1-[4-amino-5-ethoxy-2-(trifluoromethyl)phenyl]ethanone has a molecular weight of 247.22 g/mol, XLogP of 2.89, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-amino-5-ethoxy-2-(trifluoromethyl)phenyl]ethanone is sourced from PubChem (CID 171026594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).