5-methyl-4-(2,2,2-trifluoroethyl)benzene-1,3-diol

C9H9F3O2 — CID 85471350

IUPAC5-methyl-4-(2,2,2-trifluoroethyl)benzene-1,3-diol
SMILESCc1cc(O)cc(O)c1CC(F)(F)F
InChIInChI=1S/C9H9F3O2/c1-5-2-6(13)3-8(14)7(5)4-9(10,11)12/h2-3,13-14H,4H2,1H3
InChIKeyJMBGLSBPUYZWGE-UHFFFAOYSA-N
MW206.16 g/mol
LogP2.51
Rot. Bonds1

About 5-methyl-4-(2,2,2-trifluoroethyl)benzene-1,3-diol

5-methyl-4-(2,2,2-trifluoroethyl)benzene-1,3-diol (PubChem CID 85471350) has the molecular formula C9H9F3O2 and a molecular weight of 206.16 g/mol. Its IUPAC name is 5-methyl-4-(2,2,2-trifluoroethyl)benzene-1,3-diol.

Molecular Properties

Compound Name5-methyl-4-(2,2,2-trifluoroethyl)benzene-1,3-diol
PubChem CID85471350
Molecular FormulaC9H9F3O2
Molecular Weight206.16 g/mol
Exact Mass206.06
IUPAC Name5-methyl-4-(2,2,2-trifluoroethyl)benzene-1,3-diol
SMILESCc1cc(O)cc(O)c1CC(F)(F)F
InChIInChI=1S/C9H9F3O2/c1-5-2-6(13)3-8(14)7(5)4-9(10,11)12/h2-3,13-14H,4H2,1H3
InChIKeyJMBGLSBPUYZWGE-UHFFFAOYSA-N
XLogP2.51
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.16
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-4-(2,2,2-trifluoroethyl)benzene-1,3-diol?
The IUPAC name of 5-methyl-4-(2,2,2-trifluoroethyl)benzene-1,3-diol (CID 85471350) is 5-methyl-4-(2,2,2-trifluoroethyl)benzene-1,3-diol.
What is the SMILES notation for 5-methyl-4-(2,2,2-trifluoroethyl)benzene-1,3-diol?
The canonical SMILES for 5-methyl-4-(2,2,2-trifluoroethyl)benzene-1,3-diol is Cc1cc(O)cc(O)c1CC(F)(F)F.
What is the InChIKey of 5-methyl-4-(2,2,2-trifluoroethyl)benzene-1,3-diol?
The InChIKey is JMBGLSBPUYZWGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9F3O2/c1-5-2-6(13)3-8(14)7(5)4-9(10,11)12/h2-3,13-14H,4H2,1H3.
What are the key properties of 5-methyl-4-(2,2,2-trifluoroethyl)benzene-1,3-diol?
5-methyl-4-(2,2,2-trifluoroethyl)benzene-1,3-diol has a molecular weight of 206.16 g/mol, XLogP of 2.51, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-4-(2,2,2-trifluoroethyl)benzene-1,3-diol is sourced from PubChem (CID 85471350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).