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

C10H13FO4 — CID 117307825

IUPAC4-fluoro-3-(2-hydroxypropan-2-yl)-5-methoxybenzene-1,2-diol
SMILESCOc1cc(O)c(O)c(C(C)(C)O)c1F
InChIInChI=1S/C10H13FO4/c1-10(2,14)7-8(11)6(15-3)4-5(12)9(7)13/h4,12-14H,1-3H3
InChIKeyXNZAPBSFYUQIAI-UHFFFAOYSA-N
MW216.21 g/mol
LogP1.47
Rot. Bonds2

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

4-fluoro-3-(2-hydroxypropan-2-yl)-5-methoxybenzene-1,2-diol (PubChem CID 117307825) has the molecular formula C10H13FO4 and a molecular weight of 216.21 g/mol. Its IUPAC name is 4-fluoro-3-(2-hydroxypropan-2-yl)-5-methoxybenzene-1,2-diol.

Molecular Properties

Compound Name4-fluoro-3-(2-hydroxypropan-2-yl)-5-methoxybenzene-1,2-diol
PubChem CID117307825
Molecular FormulaC10H13FO4
Molecular Weight216.21 g/mol
Exact Mass216.08
IUPAC Name4-fluoro-3-(2-hydroxypropan-2-yl)-5-methoxybenzene-1,2-diol
SMILESCOc1cc(O)c(O)c(C(C)(C)O)c1F
InChIInChI=1S/C10H13FO4/c1-10(2,14)7-8(11)6(15-3)4-5(12)9(7)13/h4,12-14H,1-3H3
InChIKeyXNZAPBSFYUQIAI-UHFFFAOYSA-N
XLogP1.47
TPSA69.92 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.21
LogP ≤ 51.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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

2,4-difluoro-3-(2-hydroxypropan-2-yl)phenol
CID 117280993
4-bromo-3,6-difluoro-2-(2-hydroxypropan-2-yl)phenol
CID 117420953
2-(4,5-difluoro-2-methoxyphenyl)propan-2-ol
CID 84670502
2-(3-bromo-2-fluoro-5,6-dimethoxyphenyl)propan-2-ol
CID 117473013
2-fluoro-3-(2-hydroxypropan-2-yl)-6-methoxyphenol
CID 117289253
3-tert-butyl-4,5-difluorobenzene-1,2-diol
CID 87961156
2-(2,3,5,6-tetramethoxyphenyl)propan-2-ol
CID 165348100
2-fluoro-3-(1-hydroxy-2-methylpropan-2-yl)-4,5-dimethoxyphenol
CID 117362414
3-bromo-2-(2-hydroxypropan-2-yl)-5,6-dimethoxyphenol
CID 117470204
2-methyl-1-(2,3,6-trifluoro-5-methoxyphenyl)propan-2-amine
CID 117337721
2-fluoro-5-methoxy-3,4-dimethylphenol
CID 10607234
2-(2,4,5-trifluoro-3-methoxyphenyl)propan-2-ol
CID 117113957

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-3-(2-hydroxypropan-2-yl)-5-methoxybenzene-1,2-diol?
The IUPAC name of 4-fluoro-3-(2-hydroxypropan-2-yl)-5-methoxybenzene-1,2-diol (CID 117307825) is 4-fluoro-3-(2-hydroxypropan-2-yl)-5-methoxybenzene-1,2-diol.
What is the SMILES notation for 4-fluoro-3-(2-hydroxypropan-2-yl)-5-methoxybenzene-1,2-diol?
The canonical SMILES for 4-fluoro-3-(2-hydroxypropan-2-yl)-5-methoxybenzene-1,2-diol is COc1cc(O)c(O)c(C(C)(C)O)c1F.
What is the InChIKey of 4-fluoro-3-(2-hydroxypropan-2-yl)-5-methoxybenzene-1,2-diol?
The InChIKey is XNZAPBSFYUQIAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13FO4/c1-10(2,14)7-8(11)6(15-3)4-5(12)9(7)13/h4,12-14H,1-3H3.
What are the key properties of 4-fluoro-3-(2-hydroxypropan-2-yl)-5-methoxybenzene-1,2-diol?
4-fluoro-3-(2-hydroxypropan-2-yl)-5-methoxybenzene-1,2-diol has a molecular weight of 216.21 g/mol, XLogP of 1.47, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-3-(2-hydroxypropan-2-yl)-5-methoxybenzene-1,2-diol is sourced from PubChem (CID 117307825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).