oxan-4-yl-(2,3,4-trifluorophenyl)methanol

C12H13F3O2 — CID 63902199

IUPACoxan-4-yl-(2,3,4-trifluorophenyl)methanol
SMILESOC(c1ccc(F)c(F)c1F)C1CCOCC1
InChIInChI=1S/C12H13F3O2/c13-9-2-1-8(10(14)11(9)15)12(16)7-3-5-17-6-4-7/h1-2,7,12,16H,3-6H2
InChIKeyNYSDDVOFDLBMRT-UHFFFAOYSA-N
MW246.23 g/mol
LogP2.56
Rot. Bonds2

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

oxan-4-yl-(2,3,4-trifluorophenyl)methanol (PubChem CID 63902199) has the molecular formula C12H13F3O2 and a molecular weight of 246.23 g/mol. Its IUPAC name is oxan-4-yl-(2,3,4-trifluorophenyl)methanol.

Molecular Properties

Compound Nameoxan-4-yl-(2,3,4-trifluorophenyl)methanol
PubChem CID63902199
Molecular FormulaC12H13F3O2
Molecular Weight246.23 g/mol
Exact Mass246.09
IUPAC Nameoxan-4-yl-(2,3,4-trifluorophenyl)methanol
SMILESOC(c1ccc(F)c(F)c1F)C1CCOCC1
InChIInChI=1S/C12H13F3O2/c13-9-2-1-8(10(14)11(9)15)12(16)7-3-5-17-6-4-7/h1-2,7,12,16H,3-6H2
InChIKeyNYSDDVOFDLBMRT-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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Related Compounds

oxolan-3-yl-(2,3,4-trifluorophenyl)methanol
CID 63893972
cyclobutyl-(2,3,4-trifluorophenyl)methanol
CID 64986364
(4-propan-2-ylcyclohexyl)-(2,3,4-trifluorophenyl)methanol
CID 65425286
(R)-oxan-4-yl-(2,3,4-trifluorophenyl)methanamine
CID 171248262
(2,4-difluorophenyl)-(oxan-4-yl)methanol
CID 62905509
(3-chloro-2-fluorophenyl)-(oxan-4-yl)methanol
CID 64713264
6-oxa-2-thiaspiro[4.5]decan-9-yl-(2,3,4-trifluorophenyl)methanol
CID 115823440
cyclopentyl-(2,3-difluorophenyl)methanol
CID 63894572
(2-fluorophenyl)-(oxolan-3-yl)methanol
CID 63565123
(2,3-difluorophenyl)-(1,9-dioxaspiro[5.5]undecan-4-yl)methanol
CID 79906842
3,4-dihydro-2H-chromen-3-yl-(2,3,4-trifluorophenyl)methanol
CID 65411549
(2-fluoro-5-methylphenyl)-(oxolan-3-yl)methanol
CID 63893222

Frequently Asked Questions

What is the IUPAC name of oxan-4-yl-(2,3,4-trifluorophenyl)methanol?
The IUPAC name of oxan-4-yl-(2,3,4-trifluorophenyl)methanol (CID 63902199) is oxan-4-yl-(2,3,4-trifluorophenyl)methanol.
What is the SMILES notation for oxan-4-yl-(2,3,4-trifluorophenyl)methanol?
The canonical SMILES for oxan-4-yl-(2,3,4-trifluorophenyl)methanol is OC(c1ccc(F)c(F)c1F)C1CCOCC1.
What is the InChIKey of oxan-4-yl-(2,3,4-trifluorophenyl)methanol?
The InChIKey is NYSDDVOFDLBMRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F3O2/c13-9-2-1-8(10(14)11(9)15)12(16)7-3-5-17-6-4-7/h1-2,7,12,16H,3-6H2.
What are the key properties of oxan-4-yl-(2,3,4-trifluorophenyl)methanol?
oxan-4-yl-(2,3,4-trifluorophenyl)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 oxan-4-yl-(2,3,4-trifluorophenyl)methanol is sourced from PubChem (CID 63902199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).