[2-(3,4,5-trifluorophenyl)oxan-3-yl]methanol

C12H13F3O2 — CID 79372721

IUPAC[2-(3,4,5-trifluorophenyl)oxan-3-yl]methanol
SMILESOCC1CCCOC1c1cc(F)c(F)c(F)c1
InChIInChI=1S/C12H13F3O2/c13-9-4-8(5-10(14)11(9)15)12-7(6-16)2-1-3-17-12/h4-5,7,12,16H,1-3,6H2
InChIKeyOZRVPXXODBVVFH-UHFFFAOYSA-N
MW246.23 g/mol
LogP2.56
Rot. Bonds2

About [2-(3,4,5-trifluorophenyl)oxan-3-yl]methanol

[2-(3,4,5-trifluorophenyl)oxan-3-yl]methanol (PubChem CID 79372721) has the molecular formula C12H13F3O2 and a molecular weight of 246.23 g/mol. Its IUPAC name is [2-(3,4,5-trifluorophenyl)oxan-3-yl]methanol.

Molecular Properties

Compound Name[2-(3,4,5-trifluorophenyl)oxan-3-yl]methanol
PubChem CID79372721
Molecular FormulaC12H13F3O2
Molecular Weight246.23 g/mol
Exact Mass246.09
IUPAC Name[2-(3,4,5-trifluorophenyl)oxan-3-yl]methanol
SMILESOCC1CCCOC1c1cc(F)c(F)c(F)c1
InChIInChI=1S/C12H13F3O2/c13-9-4-8(5-10(14)11(9)15)12-7(6-16)2-1-3-17-12/h4-5,7,12,16H,1-3,6H2
InChIKeyOZRVPXXODBVVFH-UHFFFAOYSA-N
XLogP2.56
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.23
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-(3,4,5-trifluorophenyl)oxan-3-yl]methanol?
The IUPAC name of [2-(3,4,5-trifluorophenyl)oxan-3-yl]methanol (CID 79372721) is [2-(3,4,5-trifluorophenyl)oxan-3-yl]methanol.
What is the SMILES notation for [2-(3,4,5-trifluorophenyl)oxan-3-yl]methanol?
The canonical SMILES for [2-(3,4,5-trifluorophenyl)oxan-3-yl]methanol is OCC1CCCOC1c1cc(F)c(F)c(F)c1.
What is the InChIKey of [2-(3,4,5-trifluorophenyl)oxan-3-yl]methanol?
The InChIKey is OZRVPXXODBVVFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F3O2/c13-9-4-8(5-10(14)11(9)15)12-7(6-16)2-1-3-17-12/h4-5,7,12,16H,1-3,6H2.
What are the key properties of [2-(3,4,5-trifluorophenyl)oxan-3-yl]methanol?
[2-(3,4,5-trifluorophenyl)oxan-3-yl]methanol has a molecular weight of 246.23 g/mol, XLogP of 2.56, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3,4,5-trifluorophenyl)oxan-3-yl]methanol is sourced from PubChem (CID 79372721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).