1,1,1-trifluoro-3-naphthalen-2-yloxy-2-[4-(trifluoromethyl)phenyl]propan-2-ol

C20H14F6O2 — CID 162396940

IUPAC1,1,1-trifluoro-3-naphthalen-2-yloxy-2-[4-(trifluoromethyl)phenyl]propan-2-ol
SMILESOC(COc1ccc2ccccc2c1)(c1ccc(C(F)(F)F)cc1)C(F)(F)F
InChIInChI=1S/C20H14F6O2/c21-19(22,23)16-8-6-15(7-9-16)18(27,20(24,25)26)12-28-17-10-5-13-3-1-2-4-14(13)11-17/h1-11,27H,12H2
InChIKeyROACSXPAUBQFCJ-UHFFFAOYSA-N
MW400.32 g/mol
LogP5.69
Rot. Bonds4

About 1,1,1-trifluoro-3-naphthalen-2-yloxy-2-[4-(trifluoromethyl)phenyl]propan-2-ol

1,1,1-trifluoro-3-naphthalen-2-yloxy-2-[4-(trifluoromethyl)phenyl]propan-2-ol (PubChem CID 162396940) has the molecular formula C20H14F6O2 and a molecular weight of 400.32 g/mol. Its IUPAC name is 1,1,1-trifluoro-3-naphthalen-2-yloxy-2-[4-(trifluoromethyl)phenyl]propan-2-ol.

Molecular Properties

Compound Name1,1,1-trifluoro-3-naphthalen-2-yloxy-2-[4-(trifluoromethyl)phenyl]propan-2-ol
PubChem CID162396940
Molecular FormulaC20H14F6O2
Molecular Weight400.32 g/mol
Exact Mass400.09
IUPAC Name1,1,1-trifluoro-3-naphthalen-2-yloxy-2-[4-(trifluoromethyl)phenyl]propan-2-ol
SMILESOC(COc1ccc2ccccc2c1)(c1ccc(C(F)(F)F)cc1)C(F)(F)F
InChIInChI=1S/C20H14F6O2/c21-19(22,23)16-8-6-15(7-9-16)18(27,20(24,25)26)12-28-17-10-5-13-3-1-2-4-14(13)11-17/h1-11,27H,12H2
InChIKeyROACSXPAUBQFCJ-UHFFFAOYSA-N
XLogP5.69
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.32
LogP ≤ 55.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-3-naphthalen-2-yloxy-2-[4-(trifluoromethyl)phenyl]propan-2-ol?
The IUPAC name of 1,1,1-trifluoro-3-naphthalen-2-yloxy-2-[4-(trifluoromethyl)phenyl]propan-2-ol (CID 162396940) is 1,1,1-trifluoro-3-naphthalen-2-yloxy-2-[4-(trifluoromethyl)phenyl]propan-2-ol.
What is the SMILES notation for 1,1,1-trifluoro-3-naphthalen-2-yloxy-2-[4-(trifluoromethyl)phenyl]propan-2-ol?
The canonical SMILES for 1,1,1-trifluoro-3-naphthalen-2-yloxy-2-[4-(trifluoromethyl)phenyl]propan-2-ol is OC(COc1ccc2ccccc2c1)(c1ccc(C(F)(F)F)cc1)C(F)(F)F.
What is the InChIKey of 1,1,1-trifluoro-3-naphthalen-2-yloxy-2-[4-(trifluoromethyl)phenyl]propan-2-ol?
The InChIKey is ROACSXPAUBQFCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14F6O2/c21-19(22,23)16-8-6-15(7-9-16)18(27,20(24,25)26)12-28-17-10-5-13-3-1-2-4-14(13)11-17/h1-11,27H,12H2.
What are the key properties of 1,1,1-trifluoro-3-naphthalen-2-yloxy-2-[4-(trifluoromethyl)phenyl]propan-2-ol?
1,1,1-trifluoro-3-naphthalen-2-yloxy-2-[4-(trifluoromethyl)phenyl]propan-2-ol has a molecular weight of 400.32 g/mol, XLogP of 5.69, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoro-3-naphthalen-2-yloxy-2-[4-(trifluoromethyl)phenyl]propan-2-ol is sourced from PubChem (CID 162396940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).