1,1,1-trifluoro-3-[(6-phenoxy-2-pyridinyl)methoxy]-2-[4-(trifluoromethoxy)phenyl]propan-2-ol

C22H17F6NO4 — CID 14516969

IUPAC1,1,1-trifluoro-3-[(6-phenoxy-2-pyridinyl)methoxy]-2-[4-(trifluoromethoxy)phenyl]propan-2-ol
SMILESOC(COCc1cccc(Oc2ccccc2)n1)(c1ccc(OC(F)(F)F)cc1)C(F)(F)F
InChIInChI=1S/C22H17F6NO4/c23-21(24,25)20(30,15-9-11-18(12-10-15)33-22(26,27)28)14-31-13-16-5-4-8-19(29-16)32-17-6-2-1-3-7-17/h1-12,30H,13-14H2
InChIKeySJRLNQGMXYAGNG-UHFFFAOYSA-N
MW473.37 g/mol
LogP5.74
Rot. Bonds8

About 1,1,1-trifluoro-3-[(6-phenoxy-2-pyridinyl)methoxy]-2-[4-(trifluoromethoxy)phenyl]propan-2-ol

1,1,1-trifluoro-3-[(6-phenoxy-2-pyridinyl)methoxy]-2-[4-(trifluoromethoxy)phenyl]propan-2-ol (PubChem CID 14516969) has the molecular formula C22H17F6NO4 and a molecular weight of 473.37 g/mol. Its IUPAC name is 1,1,1-trifluoro-3-[(6-phenoxy-2-pyridinyl)methoxy]-2-[4-(trifluoromethoxy)phenyl]propan-2-ol.

Molecular Properties

Compound Name1,1,1-trifluoro-3-[(6-phenoxy-2-pyridinyl)methoxy]-2-[4-(trifluoromethoxy)phenyl]propan-2-ol
PubChem CID14516969
Molecular FormulaC22H17F6NO4
Molecular Weight473.37 g/mol
Exact Mass473.11
IUPAC Name1,1,1-trifluoro-3-[(6-phenoxy-2-pyridinyl)methoxy]-2-[4-(trifluoromethoxy)phenyl]propan-2-ol
SMILESOC(COCc1cccc(Oc2ccccc2)n1)(c1ccc(OC(F)(F)F)cc1)C(F)(F)F
InChIInChI=1S/C22H17F6NO4/c23-21(24,25)20(30,15-9-11-18(12-10-15)33-22(26,27)28)14-31-13-16-5-4-8-19(29-16)32-17-6-2-1-3-7-17/h1-12,30H,13-14H2
InChIKeySJRLNQGMXYAGNG-UHFFFAOYSA-N
XLogP5.74
TPSA60.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.37
LogP ≤ 55.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-3-[(6-phenoxy-2-pyridinyl)methoxy]-2-[4-(trifluoromethoxy)phenyl]propan-2-ol?
The IUPAC name of 1,1,1-trifluoro-3-[(6-phenoxy-2-pyridinyl)methoxy]-2-[4-(trifluoromethoxy)phenyl]propan-2-ol (CID 14516969) is 1,1,1-trifluoro-3-[(6-phenoxy-2-pyridinyl)methoxy]-2-[4-(trifluoromethoxy)phenyl]propan-2-ol.
What is the SMILES notation for 1,1,1-trifluoro-3-[(6-phenoxy-2-pyridinyl)methoxy]-2-[4-(trifluoromethoxy)phenyl]propan-2-ol?
The canonical SMILES for 1,1,1-trifluoro-3-[(6-phenoxy-2-pyridinyl)methoxy]-2-[4-(trifluoromethoxy)phenyl]propan-2-ol is OC(COCc1cccc(Oc2ccccc2)n1)(c1ccc(OC(F)(F)F)cc1)C(F)(F)F.
What is the InChIKey of 1,1,1-trifluoro-3-[(6-phenoxy-2-pyridinyl)methoxy]-2-[4-(trifluoromethoxy)phenyl]propan-2-ol?
The InChIKey is SJRLNQGMXYAGNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17F6NO4/c23-21(24,25)20(30,15-9-11-18(12-10-15)33-22(26,27)28)14-31-13-16-5-4-8-19(29-16)32-17-6-2-1-3-7-17/h1-12,30H,13-14H2.
What are the key properties of 1,1,1-trifluoro-3-[(6-phenoxy-2-pyridinyl)methoxy]-2-[4-(trifluoromethoxy)phenyl]propan-2-ol?
1,1,1-trifluoro-3-[(6-phenoxy-2-pyridinyl)methoxy]-2-[4-(trifluoromethoxy)phenyl]propan-2-ol has a molecular weight of 473.37 g/mol, XLogP of 5.74, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoro-3-[(6-phenoxy-2-pyridinyl)methoxy]-2-[4-(trifluoromethoxy)phenyl]propan-2-ol is sourced from PubChem (CID 14516969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).