[3,5-difluoro-4-[1-(3,3,3-trifluoropropyl)azetidin-3-yl]oxyphenyl]methanol

C13H14F5NO2 — CID 118686304

IUPAC[3,5-difluoro-4-[1-(3,3,3-trifluoropropyl)azetidin-3-yl]oxyphenyl]methanol
SMILESOCc1cc(F)c(OC2CN(CCC(F)(F)F)C2)c(F)c1
InChIInChI=1S/C13H14F5NO2/c14-10-3-8(7-20)4-11(15)12(10)21-9-5-19(6-9)2-1-13(16,17)18/h3-4,9,20H,1-2,5-7H2
InChIKeyLSFLRTIYXGUCDE-UHFFFAOYSA-N
MW311.25 g/mol
LogP2.47
Rot. Bonds5

About [3,5-difluoro-4-[1-(3,3,3-trifluoropropyl)azetidin-3-yl]oxyphenyl]methanol

[3,5-difluoro-4-[1-(3,3,3-trifluoropropyl)azetidin-3-yl]oxyphenyl]methanol (PubChem CID 118686304) has the molecular formula C13H14F5NO2 and a molecular weight of 311.25 g/mol. Its IUPAC name is [3,5-difluoro-4-[1-(3,3,3-trifluoropropyl)azetidin-3-yl]oxyphenyl]methanol.

Molecular Properties

Compound Name[3,5-difluoro-4-[1-(3,3,3-trifluoropropyl)azetidin-3-yl]oxyphenyl]methanol
PubChem CID118686304
Molecular FormulaC13H14F5NO2
Molecular Weight311.25 g/mol
Exact Mass311.09
IUPAC Name[3,5-difluoro-4-[1-(3,3,3-trifluoropropyl)azetidin-3-yl]oxyphenyl]methanol
SMILESOCc1cc(F)c(OC2CN(CCC(F)(F)F)C2)c(F)c1
InChIInChI=1S/C13H14F5NO2/c14-10-3-8(7-20)4-11(15)12(10)21-9-5-19(6-9)2-1-13(16,17)18/h3-4,9,20H,1-2,5-7H2
InChIKeyLSFLRTIYXGUCDE-UHFFFAOYSA-N
XLogP2.47
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.25
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [3,5-difluoro-4-[1-(3,3,3-trifluoropropyl)azetidin-3-yl]oxyphenyl]methanol?
The IUPAC name of [3,5-difluoro-4-[1-(3,3,3-trifluoropropyl)azetidin-3-yl]oxyphenyl]methanol (CID 118686304) is [3,5-difluoro-4-[1-(3,3,3-trifluoropropyl)azetidin-3-yl]oxyphenyl]methanol.
What is the SMILES notation for [3,5-difluoro-4-[1-(3,3,3-trifluoropropyl)azetidin-3-yl]oxyphenyl]methanol?
The canonical SMILES for [3,5-difluoro-4-[1-(3,3,3-trifluoropropyl)azetidin-3-yl]oxyphenyl]methanol is OCc1cc(F)c(OC2CN(CCC(F)(F)F)C2)c(F)c1.
What is the InChIKey of [3,5-difluoro-4-[1-(3,3,3-trifluoropropyl)azetidin-3-yl]oxyphenyl]methanol?
The InChIKey is LSFLRTIYXGUCDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F5NO2/c14-10-3-8(7-20)4-11(15)12(10)21-9-5-19(6-9)2-1-13(16,17)18/h3-4,9,20H,1-2,5-7H2.
What are the key properties of [3,5-difluoro-4-[1-(3,3,3-trifluoropropyl)azetidin-3-yl]oxyphenyl]methanol?
[3,5-difluoro-4-[1-(3,3,3-trifluoropropyl)azetidin-3-yl]oxyphenyl]methanol has a molecular weight of 311.25 g/mol, XLogP of 2.47, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3,5-difluoro-4-[1-(3,3,3-trifluoropropyl)azetidin-3-yl]oxyphenyl]methanol is sourced from PubChem (CID 118686304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).