3-[3-methoxy-5-(trifluoromethyl)phenyl]-8-oxabicyclo[3.2.1]octan-3-ol

C15H17F3O3 — CID 171956932

IUPAC3-[3-methoxy-5-(trifluoromethyl)phenyl]-8-oxabicyclo[3.2.1]octan-3-ol
SMILESCOc1cc(C(F)(F)F)cc(C2(O)CC3CCC(C2)O3)c1
InChIInChI=1S/C15H17F3O3/c1-20-13-5-9(4-10(6-13)15(16,17)18)14(19)7-11-2-3-12(8-14)21-11/h4-6,11-12,19H,2-3,7-8H2,1H3
InChIKeyCCZHQIHROSPJDJ-UHFFFAOYSA-N
MW302.29 g/mol
LogP3.24
Rot. Bonds2

About 3-[3-methoxy-5-(trifluoromethyl)phenyl]-8-oxabicyclo[3.2.1]octan-3-ol

3-[3-methoxy-5-(trifluoromethyl)phenyl]-8-oxabicyclo[3.2.1]octan-3-ol (PubChem CID 171956932) has the molecular formula C15H17F3O3 and a molecular weight of 302.29 g/mol. Its IUPAC name is 3-[3-methoxy-5-(trifluoromethyl)phenyl]-8-oxabicyclo[3.2.1]octan-3-ol.

Molecular Properties

Compound Name3-[3-methoxy-5-(trifluoromethyl)phenyl]-8-oxabicyclo[3.2.1]octan-3-ol
PubChem CID171956932
Molecular FormulaC15H17F3O3
Molecular Weight302.29 g/mol
Exact Mass302.11
IUPAC Name3-[3-methoxy-5-(trifluoromethyl)phenyl]-8-oxabicyclo[3.2.1]octan-3-ol
SMILESCOc1cc(C(F)(F)F)cc(C2(O)CC3CCC(C2)O3)c1
InChIInChI=1S/C15H17F3O3/c1-20-13-5-9(4-10(6-13)15(16,17)18)14(19)7-11-2-3-12(8-14)21-11/h4-6,11-12,19H,2-3,7-8H2,1H3
InChIKeyCCZHQIHROSPJDJ-UHFFFAOYSA-N
XLogP3.24
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.29
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[3-methoxy-5-(trifluoromethyl)phenyl]-8-oxabicyclo[3.2.1]octan-3-ol?
The IUPAC name of 3-[3-methoxy-5-(trifluoromethyl)phenyl]-8-oxabicyclo[3.2.1]octan-3-ol (CID 171956932) is 3-[3-methoxy-5-(trifluoromethyl)phenyl]-8-oxabicyclo[3.2.1]octan-3-ol.
What is the SMILES notation for 3-[3-methoxy-5-(trifluoromethyl)phenyl]-8-oxabicyclo[3.2.1]octan-3-ol?
The canonical SMILES for 3-[3-methoxy-5-(trifluoromethyl)phenyl]-8-oxabicyclo[3.2.1]octan-3-ol is COc1cc(C(F)(F)F)cc(C2(O)CC3CCC(C2)O3)c1.
What is the InChIKey of 3-[3-methoxy-5-(trifluoromethyl)phenyl]-8-oxabicyclo[3.2.1]octan-3-ol?
The InChIKey is CCZHQIHROSPJDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17F3O3/c1-20-13-5-9(4-10(6-13)15(16,17)18)14(19)7-11-2-3-12(8-14)21-11/h4-6,11-12,19H,2-3,7-8H2,1H3.
What are the key properties of 3-[3-methoxy-5-(trifluoromethyl)phenyl]-8-oxabicyclo[3.2.1]octan-3-ol?
3-[3-methoxy-5-(trifluoromethyl)phenyl]-8-oxabicyclo[3.2.1]octan-3-ol has a molecular weight of 302.29 g/mol, XLogP of 3.24, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-methoxy-5-(trifluoromethyl)phenyl]-8-oxabicyclo[3.2.1]octan-3-ol is sourced from PubChem (CID 171956932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).