2-amino-1-(3-chloro-4,5-difluoro-2-hydroxyphenyl)propan-1-one

C9H8ClF2NO2 — CID 84797727

IUPAC2-amino-1-(3-chloro-4,5-difluoro-2-hydroxyphenyl)propan-1-one
SMILESCC(N)C(=O)c1cc(F)c(F)c(Cl)c1O
InChIInChI=1S/C9H8ClF2NO2/c1-3(13)8(14)4-2-5(11)7(12)6(10)9(4)15/h2-3,15H,13H2,1H3
InChIKeyQEEZGPZQNKVHFQ-UHFFFAOYSA-N
MW235.62 g/mol
LogP1.85
Rot. Bonds2

About 2-amino-1-(3-chloro-4,5-difluoro-2-hydroxyphenyl)propan-1-one

2-amino-1-(3-chloro-4,5-difluoro-2-hydroxyphenyl)propan-1-one (PubChem CID 84797727) has the molecular formula C9H8ClF2NO2 and a molecular weight of 235.62 g/mol. Its IUPAC name is 2-amino-1-(3-chloro-4,5-difluoro-2-hydroxyphenyl)propan-1-one.

Molecular Properties

Compound Name2-amino-1-(3-chloro-4,5-difluoro-2-hydroxyphenyl)propan-1-one
PubChem CID84797727
Molecular FormulaC9H8ClF2NO2
Molecular Weight235.62 g/mol
Exact Mass235.02
IUPAC Name2-amino-1-(3-chloro-4,5-difluoro-2-hydroxyphenyl)propan-1-one
SMILESCC(N)C(=O)c1cc(F)c(F)c(Cl)c1O
InChIInChI=1S/C9H8ClF2NO2/c1-3(13)8(14)4-2-5(11)7(12)6(10)9(4)15/h2-3,15H,13H2,1H3
InChIKeyQEEZGPZQNKVHFQ-UHFFFAOYSA-N
XLogP1.85
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.62
LogP ≤ 51.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-amino-1-(3-chloro-2-hydroxy-4-methylphenyl)propan-1-one
CID 82613244
2-amino-1-(3-chloro-6-fluoro-2-hydroxyphenyl)propan-1-one
CID 84683223
2-amino-1-(2-amino-4-chlorophenyl)propan-1-one
CID 105451868
2-amino-1-(3-chloro-2-hydroxy-4,6-dimethylphenyl)propan-1-one
CID 84691466
2-amino-1-(2,5-difluoro-4-pyridinyl)propan-1-one
CID 84660437
2-amino-1-(5-chloro-2-propan-2-ylphenyl)propan-1-one
CID 84690207
2-amino-1-(5-chloro-2-ethylphenyl)propan-1-one
CID 84678785
2-amino-1-(4-bromo-2-fluoro-5-methylphenyl)propan-1-one
CID 84806363
2-amino-1-(2-chloro-6-fluoro-3-methylphenyl)propan-1-one
CID 84681361
2-amino-1-(3-chloro-2,4,5-trifluorophenyl)ethanone
CID 117115593
2-(1-aminoethyl)-6-chloro-3,4-difluorophenol
CID 117296950
2-amino-1-(3,4-difluoro-5-methoxyphenyl)propan-1-one
CID 84783776

Frequently Asked Questions

What is the IUPAC name of 2-amino-1-(3-chloro-4,5-difluoro-2-hydroxyphenyl)propan-1-one?
The IUPAC name of 2-amino-1-(3-chloro-4,5-difluoro-2-hydroxyphenyl)propan-1-one (CID 84797727) is 2-amino-1-(3-chloro-4,5-difluoro-2-hydroxyphenyl)propan-1-one.
What is the SMILES notation for 2-amino-1-(3-chloro-4,5-difluoro-2-hydroxyphenyl)propan-1-one?
The canonical SMILES for 2-amino-1-(3-chloro-4,5-difluoro-2-hydroxyphenyl)propan-1-one is CC(N)C(=O)c1cc(F)c(F)c(Cl)c1O.
What is the InChIKey of 2-amino-1-(3-chloro-4,5-difluoro-2-hydroxyphenyl)propan-1-one?
The InChIKey is QEEZGPZQNKVHFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8ClF2NO2/c1-3(13)8(14)4-2-5(11)7(12)6(10)9(4)15/h2-3,15H,13H2,1H3.
What are the key properties of 2-amino-1-(3-chloro-4,5-difluoro-2-hydroxyphenyl)propan-1-one?
2-amino-1-(3-chloro-4,5-difluoro-2-hydroxyphenyl)propan-1-one has a molecular weight of 235.62 g/mol, XLogP of 1.85, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-1-(3-chloro-4,5-difluoro-2-hydroxyphenyl)propan-1-one is sourced from PubChem (CID 84797727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).