3-tert-butyl-4,5-difluorobenzene-1,2-diol

C10H12F2O2 — CID 87961156

IUPAC3-tert-butyl-4,5-difluorobenzene-1,2-diol
SMILESCC(C)(C)c1c(O)c(O)cc(F)c1F
InChIInChI=1S/C10H12F2O2/c1-10(2,3)7-8(12)5(11)4-6(13)9(7)14/h4,13-14H,1-3H3
InChIKeyJDVVZNAYSWNASL-UHFFFAOYSA-N
MW202.20 g/mol
LogP2.67
Rot. Bonds

About 3-tert-butyl-4,5-difluorobenzene-1,2-diol

3-tert-butyl-4,5-difluorobenzene-1,2-diol (PubChem CID 87961156) has the molecular formula C10H12F2O2 and a molecular weight of 202.20 g/mol. Its IUPAC name is 3-tert-butyl-4,5-difluorobenzene-1,2-diol.

Molecular Properties

Compound Name3-tert-butyl-4,5-difluorobenzene-1,2-diol
PubChem CID87961156
Molecular FormulaC10H12F2O2
Molecular Weight202.20 g/mol
Exact Mass202.08
IUPAC Name3-tert-butyl-4,5-difluorobenzene-1,2-diol
SMILESCC(C)(C)c1c(O)c(O)cc(F)c1F
InChIInChI=1S/C10H12F2O2/c1-10(2,3)7-8(12)5(11)4-6(13)9(7)14/h4,13-14H,1-3H3
InChIKeyJDVVZNAYSWNASL-UHFFFAOYSA-N
XLogP2.67
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.20
LogP ≤ 52.67
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'}

Analyze 3-tert-butyl-4,5-difluorobenzene-1,2-diol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-4,5-difluorobenzene-1,2-diol?
The IUPAC name of 3-tert-butyl-4,5-difluorobenzene-1,2-diol (CID 87961156) is 3-tert-butyl-4,5-difluorobenzene-1,2-diol.
What is the SMILES notation for 3-tert-butyl-4,5-difluorobenzene-1,2-diol?
The canonical SMILES for 3-tert-butyl-4,5-difluorobenzene-1,2-diol is CC(C)(C)c1c(O)c(O)cc(F)c1F.
What is the InChIKey of 3-tert-butyl-4,5-difluorobenzene-1,2-diol?
The InChIKey is JDVVZNAYSWNASL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12F2O2/c1-10(2,3)7-8(12)5(11)4-6(13)9(7)14/h4,13-14H,1-3H3.
What are the key properties of 3-tert-butyl-4,5-difluorobenzene-1,2-diol?
3-tert-butyl-4,5-difluorobenzene-1,2-diol has a molecular weight of 202.20 g/mol, XLogP of 2.67, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-4,5-difluorobenzene-1,2-diol is sourced from PubChem (CID 87961156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).