2-amino-1-(3-chloro-2,4,5-trifluorophenyl)ethanone

C8H5ClF3NO — CID 117115593

IUPAC2-amino-1-(3-chloro-2,4,5-trifluorophenyl)ethanone
SMILESNCC(=O)c1cc(F)c(F)c(Cl)c1F
InChIInChI=1S/C8H5ClF3NO/c9-6-7(11)3(5(14)2-13)1-4(10)8(6)12/h1H,2,13H2
InChIKeyMUOQOMPBRGMQDH-UHFFFAOYSA-N
MW223.58 g/mol
LogP1.90
Rot. Bonds2

About 2-amino-1-(3-chloro-2,4,5-trifluorophenyl)ethanone

2-amino-1-(3-chloro-2,4,5-trifluorophenyl)ethanone (PubChem CID 117115593) has the molecular formula C8H5ClF3NO and a molecular weight of 223.58 g/mol. Its IUPAC name is 2-amino-1-(3-chloro-2,4,5-trifluorophenyl)ethanone.

Molecular Properties

Compound Name2-amino-1-(3-chloro-2,4,5-trifluorophenyl)ethanone
PubChem CID117115593
Molecular FormulaC8H5ClF3NO
Molecular Weight223.58 g/mol
Exact Mass223.00
IUPAC Name2-amino-1-(3-chloro-2,4,5-trifluorophenyl)ethanone
SMILESNCC(=O)c1cc(F)c(F)c(Cl)c1F
InChIInChI=1S/C8H5ClF3NO/c9-6-7(11)3(5(14)2-13)1-4(10)8(6)12/h1H,2,13H2
InChIKeyMUOQOMPBRGMQDH-UHFFFAOYSA-N
XLogP1.90
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.58
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

2-amino-1-(2,4,5-trifluoro-3-hydroxyphenyl)ethanone
CID 117115595
methyl 3-(3-chloro-2,4,5-trifluorophenyl)-3-oxopropanoate
CID 22908087
2-amino-1-[5-(difluoromethyl)-2,3-difluorophenyl]ethanone
CID 84686376
2-amino-1-(2,3-difluoro-5-propan-2-ylphenyl)ethanone
CID 117303848
2-amino-1-(2-chloro-3-fluoro-5-methoxyphenyl)ethanone
CID 84785712
2-amino-1-(4-chloro-2-fluoro-5-methylphenyl)ethanone
CID 130953142
1-(4-chloro-2,3,5-trifluorophenyl)-2-(methylamino)ethanone
CID 117108354
2-amino-1-(3-chloro-2-fluorophenyl)ethanone
CID 81263230
(3-chloro-2,4,5-trifluorophenyl)-[3,3,4,4-tetrakis(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 167783854
2-amino-1-(3,5-dichloro-4-fluorophenyl)ethanone;hydrochloride
CID 122235372
2-amino-1-(5-chloro-2-fluoro-4-methoxyphenyl)ethanone
CID 84683219
2-amino-1-(3-bromo-5-fluoro-2,4-dimethylphenyl)ethanone
CID 84806364

Frequently Asked Questions

What is the IUPAC name of 2-amino-1-(3-chloro-2,4,5-trifluorophenyl)ethanone?
The IUPAC name of 2-amino-1-(3-chloro-2,4,5-trifluorophenyl)ethanone (CID 117115593) is 2-amino-1-(3-chloro-2,4,5-trifluorophenyl)ethanone.
What is the SMILES notation for 2-amino-1-(3-chloro-2,4,5-trifluorophenyl)ethanone?
The canonical SMILES for 2-amino-1-(3-chloro-2,4,5-trifluorophenyl)ethanone is NCC(=O)c1cc(F)c(F)c(Cl)c1F.
What is the InChIKey of 2-amino-1-(3-chloro-2,4,5-trifluorophenyl)ethanone?
The InChIKey is MUOQOMPBRGMQDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5ClF3NO/c9-6-7(11)3(5(14)2-13)1-4(10)8(6)12/h1H,2,13H2.
What are the key properties of 2-amino-1-(3-chloro-2,4,5-trifluorophenyl)ethanone?
2-amino-1-(3-chloro-2,4,5-trifluorophenyl)ethanone has a molecular weight of 223.58 g/mol, XLogP of 1.90, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-1-(3-chloro-2,4,5-trifluorophenyl)ethanone is sourced from PubChem (CID 117115593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).