2-amino-1-(2,4,5-trifluoro-3-hydroxyphenyl)ethanone

C8H6F3NO2 — CID 117115595

IUPAC2-amino-1-(2,4,5-trifluoro-3-hydroxyphenyl)ethanone
SMILESNCC(=O)c1cc(F)c(F)c(O)c1F
InChIInChI=1S/C8H6F3NO2/c9-4-1-3(5(13)2-12)6(10)8(14)7(4)11/h1,14H,2,12H2
InChIKeyDPLUMSAEPPXWSV-UHFFFAOYSA-N
MW205.13 g/mol
LogP0.95
Rot. Bonds2

About 2-amino-1-(2,4,5-trifluoro-3-hydroxyphenyl)ethanone

2-amino-1-(2,4,5-trifluoro-3-hydroxyphenyl)ethanone (PubChem CID 117115595) has the molecular formula C8H6F3NO2 and a molecular weight of 205.13 g/mol. Its IUPAC name is 2-amino-1-(2,4,5-trifluoro-3-hydroxyphenyl)ethanone.

Molecular Properties

Compound Name2-amino-1-(2,4,5-trifluoro-3-hydroxyphenyl)ethanone
PubChem CID117115595
Molecular FormulaC8H6F3NO2
Molecular Weight205.13 g/mol
Exact Mass205.04
IUPAC Name2-amino-1-(2,4,5-trifluoro-3-hydroxyphenyl)ethanone
SMILESNCC(=O)c1cc(F)c(F)c(O)c1F
InChIInChI=1S/C8H6F3NO2/c9-4-1-3(5(13)2-12)6(10)8(14)7(4)11/h1,14H,2,12H2
InChIKeyDPLUMSAEPPXWSV-UHFFFAOYSA-N
XLogP0.95
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.13
LogP ≤ 50.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

2-amino-1-(3-chloro-2,4,5-trifluorophenyl)ethanone
CID 117115593
2-amino-1-[5-(difluoromethyl)-2,3-difluorophenyl]ethanone
CID 84686376
2-amino-1-(2,3-difluoro-5-propan-2-ylphenyl)ethanone
CID 117303848
N-(1-aminopropan-2-yl)-2,4,5-trifluoro-3-hydroxybenzamide
CID 63731123
2,4,5-trifluoro-3-hydroxy-N-(2-methoxyethoxy)benzamide
CID 82722465
N-(3-aminopropyl)-N-cyclopropyl-2,4,5-trifluoro-3-hydroxybenzamide
CID 43319289
N-(4-amino-2,2-dimethylbutyl)-2,4,5-trifluoro-3-hydroxybenzamide
CID 106140043
2,4,5-trifluoro-3-hydroxy-N-(2-hydroxyethyl)benzamide
CID 43501008
[2-(aminomethyl)pyrrolidin-1-yl]-(2,4,5-trifluoro-3-hydroxyphenyl)methanone
CID 63754525
N-(1-amino-2,4-dimethylpentan-2-yl)-2,4,5-trifluoro-3-hydroxybenzamide
CID 115309822
N-(cyanomethyl)-2,4,5-trifluoro-3-hydroxybenzamide
CID 55026463
(3-aminoazetidin-1-yl)-(2,4,5-trifluoro-3-hydroxyphenyl)methanone
CID 63755273

Frequently Asked Questions

What is the IUPAC name of 2-amino-1-(2,4,5-trifluoro-3-hydroxyphenyl)ethanone?
The IUPAC name of 2-amino-1-(2,4,5-trifluoro-3-hydroxyphenyl)ethanone (CID 117115595) is 2-amino-1-(2,4,5-trifluoro-3-hydroxyphenyl)ethanone.
What is the SMILES notation for 2-amino-1-(2,4,5-trifluoro-3-hydroxyphenyl)ethanone?
The canonical SMILES for 2-amino-1-(2,4,5-trifluoro-3-hydroxyphenyl)ethanone is NCC(=O)c1cc(F)c(F)c(O)c1F.
What is the InChIKey of 2-amino-1-(2,4,5-trifluoro-3-hydroxyphenyl)ethanone?
The InChIKey is DPLUMSAEPPXWSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6F3NO2/c9-4-1-3(5(13)2-12)6(10)8(14)7(4)11/h1,14H,2,12H2.
What are the key properties of 2-amino-1-(2,4,5-trifluoro-3-hydroxyphenyl)ethanone?
2-amino-1-(2,4,5-trifluoro-3-hydroxyphenyl)ethanone has a molecular weight of 205.13 g/mol, XLogP of 0.95, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-1-(2,4,5-trifluoro-3-hydroxyphenyl)ethanone is sourced from PubChem (CID 117115595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).