1-[4-amino-3-(difluoromethyl)-5-ethoxyphenyl]ethanone

C11H13F2NO2 — CID 171028104

IUPAC1-[4-amino-3-(difluoromethyl)-5-ethoxyphenyl]ethanone
SMILESCCOc1cc(C(C)=O)cc(C(F)F)c1N
InChIInChI=1S/C11H13F2NO2/c1-3-16-9-5-7(6(2)15)4-8(10(9)14)11(12)13/h4-5,11H,3,14H2,1-2H3
InChIKeyDJQAIUCWOONNBI-UHFFFAOYSA-N
MW229.23 g/mol
LogP2.81
Rot. Bonds4

About 1-[4-amino-3-(difluoromethyl)-5-ethoxyphenyl]ethanone

1-[4-amino-3-(difluoromethyl)-5-ethoxyphenyl]ethanone (PubChem CID 171028104) has the molecular formula C11H13F2NO2 and a molecular weight of 229.23 g/mol. Its IUPAC name is 1-[4-amino-3-(difluoromethyl)-5-ethoxyphenyl]ethanone.

Molecular Properties

Compound Name1-[4-amino-3-(difluoromethyl)-5-ethoxyphenyl]ethanone
PubChem CID171028104
Molecular FormulaC11H13F2NO2
Molecular Weight229.23 g/mol
Exact Mass229.09
IUPAC Name1-[4-amino-3-(difluoromethyl)-5-ethoxyphenyl]ethanone
SMILESCCOc1cc(C(C)=O)cc(C(F)F)c1N
InChIInChI=1S/C11H13F2NO2/c1-3-16-9-5-7(6(2)15)4-8(10(9)14)11(12)13/h4-5,11H,3,14H2,1-2H3
InChIKeyDJQAIUCWOONNBI-UHFFFAOYSA-N
XLogP2.81
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.23
LogP ≤ 52.81
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-bromo-3-(difluoromethyl)-5-ethoxyphenyl]ethanone
CID 171001045
1-[3-bromo-4-(difluoromethyl)-5-ethoxyphenyl]ethanone
CID 171001122
1-(4-acetyl-3,5-diethoxyphenyl)ethanone
CID 155595563
1-[3-(difluoromethyl)-5-ethoxyphenyl]ethanone
CID 170996432
1-[3,5-diethoxy-4-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]ethanone
CID 155595614
1-(3-bromo-5-ethoxy-4-fluorophenyl)ethanone
CID 171000856
1-[2-(difluoromethyl)-6-ethoxyphenyl]ethanone
CID 170996692
1-[2-(difluoromethyl)-4-ethoxy-5-(trifluoromethyl)phenyl]ethanone
CID 171032408
1-[3-ethoxy-5-methyl-4-(trifluoromethyl)phenyl]ethanone
CID 171017057
1-[3-amino-5-(difluoromethyl)-4-nitrophenyl]ethanone
CID 170996747
5-acetyl-2-amino-3-(difluoromethoxy)benzonitrile
CID 171028297
1-[5-(difluoromethyl)-2-ethoxy-3-iodophenyl]ethanone
CID 171032479

Frequently Asked Questions

What is the IUPAC name of 1-[4-amino-3-(difluoromethyl)-5-ethoxyphenyl]ethanone?
The IUPAC name of 1-[4-amino-3-(difluoromethyl)-5-ethoxyphenyl]ethanone (CID 171028104) is 1-[4-amino-3-(difluoromethyl)-5-ethoxyphenyl]ethanone.
What is the SMILES notation for 1-[4-amino-3-(difluoromethyl)-5-ethoxyphenyl]ethanone?
The canonical SMILES for 1-[4-amino-3-(difluoromethyl)-5-ethoxyphenyl]ethanone is CCOc1cc(C(C)=O)cc(C(F)F)c1N.
What is the InChIKey of 1-[4-amino-3-(difluoromethyl)-5-ethoxyphenyl]ethanone?
The InChIKey is DJQAIUCWOONNBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13F2NO2/c1-3-16-9-5-7(6(2)15)4-8(10(9)14)11(12)13/h4-5,11H,3,14H2,1-2H3.
What are the key properties of 1-[4-amino-3-(difluoromethyl)-5-ethoxyphenyl]ethanone?
1-[4-amino-3-(difluoromethyl)-5-ethoxyphenyl]ethanone has a molecular weight of 229.23 g/mol, XLogP of 2.81, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-amino-3-(difluoromethyl)-5-ethoxyphenyl]ethanone is sourced from PubChem (CID 171028104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).