5-chloro-4-fluoro-3-(1-hydroxypropan-2-yl)benzene-1,2-diol

C9H10ClFO3 — CID 117314997

IUPAC5-chloro-4-fluoro-3-(1-hydroxypropan-2-yl)benzene-1,2-diol
SMILESCC(CO)c1c(O)c(O)cc(Cl)c1F
InChIInChI=1S/C9H10ClFO3/c1-4(3-12)7-8(11)5(10)2-6(13)9(7)14/h2,4,12-14H,3H2,1H3
InChIKeyWEZQFAGFUKLHJQ-UHFFFAOYSA-N
MW220.63 g/mol
LogP1.99
Rot. Bonds2

About 5-chloro-4-fluoro-3-(1-hydroxypropan-2-yl)benzene-1,2-diol

5-chloro-4-fluoro-3-(1-hydroxypropan-2-yl)benzene-1,2-diol (PubChem CID 117314997) has the molecular formula C9H10ClFO3 and a molecular weight of 220.63 g/mol. Its IUPAC name is 5-chloro-4-fluoro-3-(1-hydroxypropan-2-yl)benzene-1,2-diol.

Molecular Properties

Compound Name5-chloro-4-fluoro-3-(1-hydroxypropan-2-yl)benzene-1,2-diol
PubChem CID117314997
Molecular FormulaC9H10ClFO3
Molecular Weight220.63 g/mol
Exact Mass220.03
IUPAC Name5-chloro-4-fluoro-3-(1-hydroxypropan-2-yl)benzene-1,2-diol
SMILESCC(CO)c1c(O)c(O)cc(Cl)c1F
InChIInChI=1S/C9H10ClFO3/c1-4(3-12)7-8(11)5(10)2-6(13)9(7)14/h2,4,12-14H,3H2,1H3
InChIKeyWEZQFAGFUKLHJQ-UHFFFAOYSA-N
XLogP1.99
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.63
LogP ≤ 51.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

5-chloro-4-fluoro-3-(1-hydroxypropan-2-yl)-2-methoxyphenol
CID 117341372
3,6-difluoro-2-(1-hydroxypropan-2-yl)phenol
CID 117281030
3-(4-aminobutan-2-yl)-5-chloro-4-fluoro-2-methoxyphenol
CID 117372479
4-chloro-3-(1-hydroxypropan-2-yl)-2,6-dimethylphenol
CID 117306028
2-(3-chloro-2,5-difluorophenyl)propan-1-ol
CID 117295350
2-(1-aminopropan-2-yl)-4-chloro-3-fluoro-6-methoxyphenol
CID 117339631
2-(2-chloro-3,6-difluorophenyl)propan-1-ol
CID 117295344
2-(5-chloro-3,4-difluoro-2-methoxyphenyl)propan-1-ol
CID 117345755
2-(3-chloro-2-fluoro-5-methylphenyl)propan-1-ol
CID 117291192
6-chloro-1-(1-hydroxypropan-2-yl)naphthalen-2-ol
CID 117345844
2-(3-chloro-2,6-difluoro-4-methoxyphenyl)propan-1-ol
CID 117345751
3-(1-amino-2-hydroxyethyl)-5-chloro-2-fluorobenzene-1,4-diol
CID 84788286

Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-fluoro-3-(1-hydroxypropan-2-yl)benzene-1,2-diol?
The IUPAC name of 5-chloro-4-fluoro-3-(1-hydroxypropan-2-yl)benzene-1,2-diol (CID 117314997) is 5-chloro-4-fluoro-3-(1-hydroxypropan-2-yl)benzene-1,2-diol.
What is the SMILES notation for 5-chloro-4-fluoro-3-(1-hydroxypropan-2-yl)benzene-1,2-diol?
The canonical SMILES for 5-chloro-4-fluoro-3-(1-hydroxypropan-2-yl)benzene-1,2-diol is CC(CO)c1c(O)c(O)cc(Cl)c1F.
What is the InChIKey of 5-chloro-4-fluoro-3-(1-hydroxypropan-2-yl)benzene-1,2-diol?
The InChIKey is WEZQFAGFUKLHJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10ClFO3/c1-4(3-12)7-8(11)5(10)2-6(13)9(7)14/h2,4,12-14H,3H2,1H3.
What are the key properties of 5-chloro-4-fluoro-3-(1-hydroxypropan-2-yl)benzene-1,2-diol?
5-chloro-4-fluoro-3-(1-hydroxypropan-2-yl)benzene-1,2-diol has a molecular weight of 220.63 g/mol, XLogP of 1.99, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-fluoro-3-(1-hydroxypropan-2-yl)benzene-1,2-diol is sourced from PubChem (CID 117314997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).