1-(5-chloro-2-fluoro-3,6-dihydroxyphenyl)propan-2-one

C9H8ClFO3 — CID 84786403

IUPAC1-(5-chloro-2-fluoro-3,6-dihydroxyphenyl)propan-2-one
SMILESCC(=O)Cc1c(O)c(Cl)cc(O)c1F
InChIInChI=1S/C9H8ClFO3/c1-4(12)2-5-8(11)7(13)3-6(10)9(5)14/h3,13-14H,2H2,1H3
InChIKeyZZIVDOQVCSULID-UHFFFAOYSA-N
MW218.61 g/mol
LogP2.02
Rot. Bonds2

About 1-(5-chloro-2-fluoro-3,6-dihydroxyphenyl)propan-2-one

1-(5-chloro-2-fluoro-3,6-dihydroxyphenyl)propan-2-one (PubChem CID 84786403) has the molecular formula C9H8ClFO3 and a molecular weight of 218.61 g/mol. Its IUPAC name is 1-(5-chloro-2-fluoro-3,6-dihydroxyphenyl)propan-2-one.

Molecular Properties

Compound Name1-(5-chloro-2-fluoro-3,6-dihydroxyphenyl)propan-2-one
PubChem CID84786403
Molecular FormulaC9H8ClFO3
Molecular Weight218.61 g/mol
Exact Mass218.01
IUPAC Name1-(5-chloro-2-fluoro-3,6-dihydroxyphenyl)propan-2-one
SMILESCC(=O)Cc1c(O)c(Cl)cc(O)c1F
InChIInChI=1S/C9H8ClFO3/c1-4(12)2-5-8(11)7(13)3-6(10)9(5)14/h3,13-14H,2H2,1H3
InChIKeyZZIVDOQVCSULID-UHFFFAOYSA-N
XLogP2.02
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.61
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(3-chloro-2,5-difluoro-6-hydroxyphenyl)propan-2-one
CID 117314974
1-(2,3,6-trifluoro-5-hydroxyphenyl)propan-2-one
CID 117292301
3-(5-chloro-2-fluoro-3,6-dihydroxyphenyl)propanoic acid
CID 84797137
2-(5-chloro-2-fluoro-6-hydroxy-3-methoxyphenyl)acetic acid
CID 84797143
1-(5-chloro-2-fluoro-4-hydroxyphenyl)propan-2-one
CID 84671080
1-(2,3,5,6-tetrafluorophenyl)propan-2-one
CID 117294401
1-(5-chloro-3-hydroxy-2-methoxy-6-methylphenyl)propan-2-one
CID 117329472
1-(2,3-difluoro-6-hydroxyphenyl)propan-2-one
CID 83876626
1-(3-bromo-6-chloro-2-fluorophenyl)propan-2-one
CID 84807672
1-(6-chloro-2-hydroxy-3-methylphenyl)propan-2-one
CID 84775039
1-(3-fluoro-2-hydroxy-6-methylphenyl)propan-2-one
CID 84658379
1-(3-chloro-2-fluoro-5-methylphenyl)propan-2-one
CID 84669702

Frequently Asked Questions

What is the IUPAC name of 1-(5-chloro-2-fluoro-3,6-dihydroxyphenyl)propan-2-one?
The IUPAC name of 1-(5-chloro-2-fluoro-3,6-dihydroxyphenyl)propan-2-one (CID 84786403) is 1-(5-chloro-2-fluoro-3,6-dihydroxyphenyl)propan-2-one.
What is the SMILES notation for 1-(5-chloro-2-fluoro-3,6-dihydroxyphenyl)propan-2-one?
The canonical SMILES for 1-(5-chloro-2-fluoro-3,6-dihydroxyphenyl)propan-2-one is CC(=O)Cc1c(O)c(Cl)cc(O)c1F.
What is the InChIKey of 1-(5-chloro-2-fluoro-3,6-dihydroxyphenyl)propan-2-one?
The InChIKey is ZZIVDOQVCSULID-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8ClFO3/c1-4(12)2-5-8(11)7(13)3-6(10)9(5)14/h3,13-14H,2H2,1H3.
What are the key properties of 1-(5-chloro-2-fluoro-3,6-dihydroxyphenyl)propan-2-one?
1-(5-chloro-2-fluoro-3,6-dihydroxyphenyl)propan-2-one has a molecular weight of 218.61 g/mol, XLogP of 2.02, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chloro-2-fluoro-3,6-dihydroxyphenyl)propan-2-one is sourced from PubChem (CID 84786403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).