4-[3-(trifluoromethoxy)phenyl]oxepan-4-ol

C13H15F3O3 — CID 65079305

IUPAC4-[3-(trifluoromethoxy)phenyl]oxepan-4-ol
SMILESOC1(c2cccc(OC(F)(F)F)c2)CCCOCC1
InChIInChI=1S/C13H15F3O3/c14-13(15,16)19-11-4-1-3-10(9-11)12(17)5-2-7-18-8-6-12/h1,3-4,9,17H,2,5-8H2
InChIKeyNDPPWAUELWFWMU-UHFFFAOYSA-N
MW276.25 g/mol
LogP2.97
Rot. Bonds2

About 4-[3-(trifluoromethoxy)phenyl]oxepan-4-ol

4-[3-(trifluoromethoxy)phenyl]oxepan-4-ol (PubChem CID 65079305) has the molecular formula C13H15F3O3 and a molecular weight of 276.25 g/mol. Its IUPAC name is 4-[3-(trifluoromethoxy)phenyl]oxepan-4-ol.

Molecular Properties

Compound Name4-[3-(trifluoromethoxy)phenyl]oxepan-4-ol
PubChem CID65079305
Molecular FormulaC13H15F3O3
Molecular Weight276.25 g/mol
Exact Mass276.10
IUPAC Name4-[3-(trifluoromethoxy)phenyl]oxepan-4-ol
SMILESOC1(c2cccc(OC(F)(F)F)c2)CCCOCC1
InChIInChI=1S/C13H15F3O3/c14-13(15,16)19-11-4-1-3-10(9-11)12(17)5-2-7-18-8-6-12/h1,3-4,9,17H,2,5-8H2
InChIKeyNDPPWAUELWFWMU-UHFFFAOYSA-N
XLogP2.97
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.25
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(trifluoromethoxy)phenyl]oxepan-4-ol?
The IUPAC name of 4-[3-(trifluoromethoxy)phenyl]oxepan-4-ol (CID 65079305) is 4-[3-(trifluoromethoxy)phenyl]oxepan-4-ol.
What is the SMILES notation for 4-[3-(trifluoromethoxy)phenyl]oxepan-4-ol?
The canonical SMILES for 4-[3-(trifluoromethoxy)phenyl]oxepan-4-ol is OC1(c2cccc(OC(F)(F)F)c2)CCCOCC1.
What is the InChIKey of 4-[3-(trifluoromethoxy)phenyl]oxepan-4-ol?
The InChIKey is NDPPWAUELWFWMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F3O3/c14-13(15,16)19-11-4-1-3-10(9-11)12(17)5-2-7-18-8-6-12/h1,3-4,9,17H,2,5-8H2.
What are the key properties of 4-[3-(trifluoromethoxy)phenyl]oxepan-4-ol?
4-[3-(trifluoromethoxy)phenyl]oxepan-4-ol has a molecular weight of 276.25 g/mol, XLogP of 2.97, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(trifluoromethoxy)phenyl]oxepan-4-ol is sourced from PubChem (CID 65079305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).