3-(4,5-difluoro-2-methoxyphenyl)-8-oxabicyclo[3.2.1]octan-3-ol

C14H16F2O3 — CID 171954740

IUPAC3-(4,5-difluoro-2-methoxyphenyl)-8-oxabicyclo[3.2.1]octan-3-ol
SMILESCOc1cc(F)c(F)cc1C1(O)CC2CCC(C1)O2
InChIInChI=1S/C14H16F2O3/c1-18-13-5-12(16)11(15)4-10(13)14(17)6-8-2-3-9(7-14)19-8/h4-5,8-9,17H,2-3,6-7H2,1H3
InChIKeyKECWTHGYEPIHLJ-UHFFFAOYSA-N
MW270.27 g/mol
LogP2.50
Rot. Bonds2

About 3-(4,5-difluoro-2-methoxyphenyl)-8-oxabicyclo[3.2.1]octan-3-ol

3-(4,5-difluoro-2-methoxyphenyl)-8-oxabicyclo[3.2.1]octan-3-ol (PubChem CID 171954740) has the molecular formula C14H16F2O3 and a molecular weight of 270.27 g/mol. Its IUPAC name is 3-(4,5-difluoro-2-methoxyphenyl)-8-oxabicyclo[3.2.1]octan-3-ol.

Molecular Properties

Compound Name3-(4,5-difluoro-2-methoxyphenyl)-8-oxabicyclo[3.2.1]octan-3-ol
PubChem CID171954740
Molecular FormulaC14H16F2O3
Molecular Weight270.27 g/mol
Exact Mass270.11
IUPAC Name3-(4,5-difluoro-2-methoxyphenyl)-8-oxabicyclo[3.2.1]octan-3-ol
SMILESCOc1cc(F)c(F)cc1C1(O)CC2CCC(C1)O2
InChIInChI=1S/C14H16F2O3/c1-18-13-5-12(16)11(15)4-10(13)14(17)6-8-2-3-9(7-14)19-8/h4-5,8-9,17H,2-3,6-7H2,1H3
InChIKeyKECWTHGYEPIHLJ-UHFFFAOYSA-N
XLogP2.50
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.27
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(4,5-difluoro-2-methoxyphenyl)-8-oxabicyclo[3.2.1]octan-3-ol?
The IUPAC name of 3-(4,5-difluoro-2-methoxyphenyl)-8-oxabicyclo[3.2.1]octan-3-ol (CID 171954740) is 3-(4,5-difluoro-2-methoxyphenyl)-8-oxabicyclo[3.2.1]octan-3-ol.
What is the SMILES notation for 3-(4,5-difluoro-2-methoxyphenyl)-8-oxabicyclo[3.2.1]octan-3-ol?
The canonical SMILES for 3-(4,5-difluoro-2-methoxyphenyl)-8-oxabicyclo[3.2.1]octan-3-ol is COc1cc(F)c(F)cc1C1(O)CC2CCC(C1)O2.
What is the InChIKey of 3-(4,5-difluoro-2-methoxyphenyl)-8-oxabicyclo[3.2.1]octan-3-ol?
The InChIKey is KECWTHGYEPIHLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F2O3/c1-18-13-5-12(16)11(15)4-10(13)14(17)6-8-2-3-9(7-14)19-8/h4-5,8-9,17H,2-3,6-7H2,1H3.
What are the key properties of 3-(4,5-difluoro-2-methoxyphenyl)-8-oxabicyclo[3.2.1]octan-3-ol?
3-(4,5-difluoro-2-methoxyphenyl)-8-oxabicyclo[3.2.1]octan-3-ol has a molecular weight of 270.27 g/mol, XLogP of 2.50, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4,5-difluoro-2-methoxyphenyl)-8-oxabicyclo[3.2.1]octan-3-ol is sourced from PubChem (CID 171954740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).