4,5-difluoro-3-propan-2-ylbenzene-1,2-diol

C9H10F2O2 — CID 87961002

IUPAC4,5-difluoro-3-propan-2-ylbenzene-1,2-diol
SMILESCC(C)c1c(O)c(O)cc(F)c1F
InChIInChI=1S/C9H10F2O2/c1-4(2)7-8(11)5(10)3-6(12)9(7)13/h3-4,12-13H,1-2H3
InChIKeySNJKKRYMHUCPEA-UHFFFAOYSA-N
MW188.17 g/mol
LogP2.50
Rot. Bonds1

About 4,5-difluoro-3-propan-2-ylbenzene-1,2-diol

4,5-difluoro-3-propan-2-ylbenzene-1,2-diol (PubChem CID 87961002) has the molecular formula C9H10F2O2 and a molecular weight of 188.17 g/mol. Its IUPAC name is 4,5-difluoro-3-propan-2-ylbenzene-1,2-diol.

Molecular Properties

Compound Name4,5-difluoro-3-propan-2-ylbenzene-1,2-diol
PubChem CID87961002
Molecular FormulaC9H10F2O2
Molecular Weight188.17 g/mol
Exact Mass188.06
IUPAC Name4,5-difluoro-3-propan-2-ylbenzene-1,2-diol
SMILESCC(C)c1c(O)c(O)cc(F)c1F
InChIInChI=1S/C9H10F2O2/c1-4(2)7-8(11)5(10)3-6(12)9(7)13/h3-4,12-13H,1-2H3
InChIKeySNJKKRYMHUCPEA-UHFFFAOYSA-N
XLogP2.50
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.17
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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

3,4-difluoro-2-propan-2-ylphenol
CID 130384199
2,4-difluoro-3-propan-2-ylphenol
CID 147438122
2,3,6-trifluoro-5-propan-2-ylphenol
CID 58359018
2,4,5-trifluorobenzene-1,3-diol
CID 10725692
2-(1-aminoethyl)-6-chloro-3,4-difluorophenol
CID 117296950
3-tert-butyl-4,5-difluorobenzene-1,2-diol
CID 87961156
5-chloro-4-fluoro-3-(1-hydroxypropan-2-yl)benzene-1,2-diol
CID 117314997
(1R,2S)-1-amino-1-(2,3,5,6-tetrafluorophenyl)propan-2-ol
CID 131565436
2-(2,3,5,6-tetrafluorophenyl)propanoic acid
CID 117317414
3-fluoro-2,4-di(propan-2-yl)phenol
CID 174716434
4-fluoro-5-[2-(2-fluorophenyl)ethenyl]-2-propan-2-ylbenzene-1,3-diol
CID 175586719
ethane;3,4,5-trifluoro-2-methylphenol
CID 155691590

Frequently Asked Questions

What is the IUPAC name of 4,5-difluoro-3-propan-2-ylbenzene-1,2-diol?
The IUPAC name of 4,5-difluoro-3-propan-2-ylbenzene-1,2-diol (CID 87961002) is 4,5-difluoro-3-propan-2-ylbenzene-1,2-diol.
What is the SMILES notation for 4,5-difluoro-3-propan-2-ylbenzene-1,2-diol?
The canonical SMILES for 4,5-difluoro-3-propan-2-ylbenzene-1,2-diol is CC(C)c1c(O)c(O)cc(F)c1F.
What is the InChIKey of 4,5-difluoro-3-propan-2-ylbenzene-1,2-diol?
The InChIKey is SNJKKRYMHUCPEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10F2O2/c1-4(2)7-8(11)5(10)3-6(12)9(7)13/h3-4,12-13H,1-2H3.
What are the key properties of 4,5-difluoro-3-propan-2-ylbenzene-1,2-diol?
4,5-difluoro-3-propan-2-ylbenzene-1,2-diol has a molecular weight of 188.17 g/mol, XLogP of 2.50, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-difluoro-3-propan-2-ylbenzene-1,2-diol is sourced from PubChem (CID 87961002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).