2-(oxan-4-yl)-3-(trifluoromethyl)phenol

C12H13F3O2 — CID 117104332

IUPAC2-(oxan-4-yl)-3-(trifluoromethyl)phenol
SMILESOc1cccc(C(F)(F)F)c1C1CCOCC1
InChIInChI=1S/C12H13F3O2/c13-12(14,15)9-2-1-3-10(16)11(9)8-4-6-17-7-5-8/h1-3,8,16H,4-7H2
InChIKeyCDFBJNAAYXQDCO-UHFFFAOYSA-N
MW246.23 g/mol
LogP3.31
Rot. Bonds1

About 2-(oxan-4-yl)-3-(trifluoromethyl)phenol

2-(oxan-4-yl)-3-(trifluoromethyl)phenol (PubChem CID 117104332) has the molecular formula C12H13F3O2 and a molecular weight of 246.23 g/mol. Its IUPAC name is 2-(oxan-4-yl)-3-(trifluoromethyl)phenol.

Molecular Properties

Compound Name2-(oxan-4-yl)-3-(trifluoromethyl)phenol
PubChem CID117104332
Molecular FormulaC12H13F3O2
Molecular Weight246.23 g/mol
Exact Mass246.09
IUPAC Name2-(oxan-4-yl)-3-(trifluoromethyl)phenol
SMILESOc1cccc(C(F)(F)F)c1C1CCOCC1
InChIInChI=1S/C12H13F3O2/c13-12(14,15)9-2-1-3-10(16)11(9)8-4-6-17-7-5-8/h1-3,8,16H,4-7H2
InChIKeyCDFBJNAAYXQDCO-UHFFFAOYSA-N
XLogP3.31
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.23
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(oxan-4-yl)-3-(trifluoromethyl)phenol?
The IUPAC name of 2-(oxan-4-yl)-3-(trifluoromethyl)phenol (CID 117104332) is 2-(oxan-4-yl)-3-(trifluoromethyl)phenol.
What is the SMILES notation for 2-(oxan-4-yl)-3-(trifluoromethyl)phenol?
The canonical SMILES for 2-(oxan-4-yl)-3-(trifluoromethyl)phenol is Oc1cccc(C(F)(F)F)c1C1CCOCC1.
What is the InChIKey of 2-(oxan-4-yl)-3-(trifluoromethyl)phenol?
The InChIKey is CDFBJNAAYXQDCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F3O2/c13-12(14,15)9-2-1-3-10(16)11(9)8-4-6-17-7-5-8/h1-3,8,16H,4-7H2.
What are the key properties of 2-(oxan-4-yl)-3-(trifluoromethyl)phenol?
2-(oxan-4-yl)-3-(trifluoromethyl)phenol has a molecular weight of 246.23 g/mol, XLogP of 3.31, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(oxan-4-yl)-3-(trifluoromethyl)phenol is sourced from PubChem (CID 117104332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).