[(2S,5R)-5-[4-(trifluoromethyl)phenyl]oxan-2-yl]methanol

C13H15F3O2 — CID 125455976

IUPAC[(2S,5R)-5-[4-(trifluoromethyl)phenyl]oxan-2-yl]methanol
SMILESOC[C@@H]1CC[C@H](c2ccc(C(F)(F)F)cc2)CO1
InChIInChI=1S/C13H15F3O2/c14-13(15,16)11-4-1-9(2-5-11)10-3-6-12(7-17)18-8-10/h1-2,4-5,10,12,17H,3,6-8H2/t10-,12-/m0/s1
InChIKeyJOJRZBHHMUUUNW-JQWIXIFHSA-N
MW260.25 g/mol
LogP2.96
Rot. Bonds2

About [(2S,5R)-5-[4-(trifluoromethyl)phenyl]oxan-2-yl]methanol

[(2S,5R)-5-[4-(trifluoromethyl)phenyl]oxan-2-yl]methanol (PubChem CID 125455976) has the molecular formula C13H15F3O2 and a molecular weight of 260.25 g/mol. Its IUPAC name is [(2S,5R)-5-[4-(trifluoromethyl)phenyl]oxan-2-yl]methanol.

Molecular Properties

Compound Name[(2S,5R)-5-[4-(trifluoromethyl)phenyl]oxan-2-yl]methanol
PubChem CID125455976
Molecular FormulaC13H15F3O2
Molecular Weight260.25 g/mol
Exact Mass260.10
IUPAC Name[(2S,5R)-5-[4-(trifluoromethyl)phenyl]oxan-2-yl]methanol
SMILESOC[C@@H]1CC[C@H](c2ccc(C(F)(F)F)cc2)CO1
InChIInChI=1S/C13H15F3O2/c14-13(15,16)11-4-1-9(2-5-11)10-3-6-12(7-17)18-8-10/h1-2,4-5,10,12,17H,3,6-8H2/t10-,12-/m0/s1
InChIKeyJOJRZBHHMUUUNW-JQWIXIFHSA-N
XLogP2.96
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.25
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of [(2S,5R)-5-[4-(trifluoromethyl)phenyl]oxan-2-yl]methanol?
The IUPAC name of [(2S,5R)-5-[4-(trifluoromethyl)phenyl]oxan-2-yl]methanol (CID 125455976) is [(2S,5R)-5-[4-(trifluoromethyl)phenyl]oxan-2-yl]methanol.
What is the SMILES notation for [(2S,5R)-5-[4-(trifluoromethyl)phenyl]oxan-2-yl]methanol?
The canonical SMILES for [(2S,5R)-5-[4-(trifluoromethyl)phenyl]oxan-2-yl]methanol is OC[C@@H]1CC[C@H](c2ccc(C(F)(F)F)cc2)CO1.
What is the InChIKey of [(2S,5R)-5-[4-(trifluoromethyl)phenyl]oxan-2-yl]methanol?
The InChIKey is JOJRZBHHMUUUNW-JQWIXIFHSA-N. The full InChI is InChI=1S/C13H15F3O2/c14-13(15,16)11-4-1-9(2-5-11)10-3-6-12(7-17)18-8-10/h1-2,4-5,10,12,17H,3,6-8H2/t10-,12-/m0/s1.
What are the key properties of [(2S,5R)-5-[4-(trifluoromethyl)phenyl]oxan-2-yl]methanol?
[(2S,5R)-5-[4-(trifluoromethyl)phenyl]oxan-2-yl]methanol has a molecular weight of 260.25 g/mol, XLogP of 2.96, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,5R)-5-[4-(trifluoromethyl)phenyl]oxan-2-yl]methanol is sourced from PubChem (CID 125455976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).