3-chloro-1-(2,4-difluoro-6-hydroxyphenyl)propan-1-one

C9H7ClF2O2 — CID 163196629

IUPAC3-chloro-1-(2,4-difluoro-6-hydroxyphenyl)propan-1-one
SMILESO=C(CCCl)c1c(O)cc(F)cc1F
InChIInChI=1S/C9H7ClF2O2/c10-2-1-7(13)9-6(12)3-5(11)4-8(9)14/h3-4,14H,1-2H2
InChIKeyMCNJQDFDFJPEEL-UHFFFAOYSA-N
MW220.60 g/mol
LogP2.48
Rot. Bonds3

About 3-chloro-1-(2,4-difluoro-6-hydroxyphenyl)propan-1-one

3-chloro-1-(2,4-difluoro-6-hydroxyphenyl)propan-1-one (PubChem CID 163196629) has the molecular formula C9H7ClF2O2 and a molecular weight of 220.60 g/mol. Its IUPAC name is 3-chloro-1-(2,4-difluoro-6-hydroxyphenyl)propan-1-one.

Molecular Properties

Compound Name3-chloro-1-(2,4-difluoro-6-hydroxyphenyl)propan-1-one
PubChem CID163196629
Molecular FormulaC9H7ClF2O2
Molecular Weight220.60 g/mol
Exact Mass220.01
IUPAC Name3-chloro-1-(2,4-difluoro-6-hydroxyphenyl)propan-1-one
SMILESO=C(CCCl)c1c(O)cc(F)cc1F
InChIInChI=1S/C9H7ClF2O2/c10-2-1-7(13)9-6(12)3-5(11)4-8(9)14/h3-4,14H,1-2H2
InChIKeyMCNJQDFDFJPEEL-UHFFFAOYSA-N
XLogP2.48
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.60
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(4-bromo-2-fluoro-6-hydroxyphenyl)-2-chloroethanone
CID 130777818
1-(4-bromo-2-fluoro-6-hydroxyphenyl)butan-1-one
CID 90298147
1-(2,4,6-trifluorophenyl)hexan-1-one
CID 43160560
3-methylsulfonyl-1-(2,4,6-trifluorophenyl)propan-1-one
CID 114969576
2-amino-1-(2,4-difluoro-6-hydroxyphenyl)propan-1-one
CID 84776071
4-chloro-1-(4-fluoro-2-hydroxyphenyl)butan-2-one
CID 57127771
3-chloro-1-(2,4,6-triethylphenyl)propan-1-one
CID 104645894
2,4-difluoro-6-hydroxy-N-(2-methoxyethyl)benzamide
CID 47465669
3-amino-1-(2,4-difluoro-6-methoxyphenyl)propan-1-one
CID 84783757
2-bromo-1-(2-chloro-4,6-difluorophenyl)ethanone
CID 131094732
3-(2,4-difluoro-6-hydroxyphenyl)propanoic acid
CID 84776661
1-(2,4,6-trifluorophenyl)but-3-yn-1-one
CID 114961965

Frequently Asked Questions

What is the IUPAC name of 3-chloro-1-(2,4-difluoro-6-hydroxyphenyl)propan-1-one?
The IUPAC name of 3-chloro-1-(2,4-difluoro-6-hydroxyphenyl)propan-1-one (CID 163196629) is 3-chloro-1-(2,4-difluoro-6-hydroxyphenyl)propan-1-one.
What is the SMILES notation for 3-chloro-1-(2,4-difluoro-6-hydroxyphenyl)propan-1-one?
The canonical SMILES for 3-chloro-1-(2,4-difluoro-6-hydroxyphenyl)propan-1-one is O=C(CCCl)c1c(O)cc(F)cc1F.
What is the InChIKey of 3-chloro-1-(2,4-difluoro-6-hydroxyphenyl)propan-1-one?
The InChIKey is MCNJQDFDFJPEEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7ClF2O2/c10-2-1-7(13)9-6(12)3-5(11)4-8(9)14/h3-4,14H,1-2H2.
What are the key properties of 3-chloro-1-(2,4-difluoro-6-hydroxyphenyl)propan-1-one?
3-chloro-1-(2,4-difluoro-6-hydroxyphenyl)propan-1-one has a molecular weight of 220.60 g/mol, XLogP of 2.48, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-1-(2,4-difluoro-6-hydroxyphenyl)propan-1-one is sourced from PubChem (CID 163196629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).