4-[2-(difluoromethoxy)-5-fluorophenyl]-1,1,1-trifluoro-4-methyl-2-(2H-quinolin-1-ylmethyl)pentan-2-ol

C23H23F6NO2 — CID 141092146

IUPAC4-[2-(difluoromethoxy)-5-fluorophenyl]-1,1,1-trifluoro-4-methyl-2-(2H-quinolin-1-ylmethyl)pentan-2-ol
SMILESCC(C)(CC(O)(CN1CC=Cc2ccccc21)C(F)(F)F)c1cc(F)ccc1OC(F)F
InChIInChI=1S/C23H23F6NO2/c1-21(2,17-12-16(24)9-10-19(17)32-20(25)26)13-22(31,23(27,28)29)14-30-11-5-7-15-6-3-4-8-18(15)30/h3-10,12,20,31H,11,13-14H2,1-2H3
InChIKeySKWCSYOTRBCYQL-UHFFFAOYSA-N
MW459.43 g/mol
LogP5.92
Rot. Bonds7

About 4-[2-(difluoromethoxy)-5-fluorophenyl]-1,1,1-trifluoro-4-methyl-2-(2H-quinolin-1-ylmethyl)pentan-2-ol

4-[2-(difluoromethoxy)-5-fluorophenyl]-1,1,1-trifluoro-4-methyl-2-(2H-quinolin-1-ylmethyl)pentan-2-ol (PubChem CID 141092146) has the molecular formula C23H23F6NO2 and a molecular weight of 459.43 g/mol. Its IUPAC name is 4-[2-(difluoromethoxy)-5-fluorophenyl]-1,1,1-trifluoro-4-methyl-2-(2H-quinolin-1-ylmethyl)pentan-2-ol.

Molecular Properties

Compound Name4-[2-(difluoromethoxy)-5-fluorophenyl]-1,1,1-trifluoro-4-methyl-2-(2H-quinolin-1-ylmethyl)pentan-2-ol
PubChem CID141092146
Molecular FormulaC23H23F6NO2
Molecular Weight459.43 g/mol
Exact Mass459.16
IUPAC Name4-[2-(difluoromethoxy)-5-fluorophenyl]-1,1,1-trifluoro-4-methyl-2-(2H-quinolin-1-ylmethyl)pentan-2-ol
SMILESCC(C)(CC(O)(CN1CC=Cc2ccccc21)C(F)(F)F)c1cc(F)ccc1OC(F)F
InChIInChI=1S/C23H23F6NO2/c1-21(2,17-12-16(24)9-10-19(17)32-20(25)26)13-22(31,23(27,28)29)14-30-11-5-7-15-6-3-4-8-18(15)30/h3-10,12,20,31H,11,13-14H2,1-2H3
InChIKeySKWCSYOTRBCYQL-UHFFFAOYSA-N
XLogP5.92
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.43
LogP ≤ 55.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(difluoromethoxy)-5-fluorophenyl]-1,1,1-trifluoro-4-methyl-2-(2H-quinolin-1-ylmethyl)pentan-2-ol?
The IUPAC name of 4-[2-(difluoromethoxy)-5-fluorophenyl]-1,1,1-trifluoro-4-methyl-2-(2H-quinolin-1-ylmethyl)pentan-2-ol (CID 141092146) is 4-[2-(difluoromethoxy)-5-fluorophenyl]-1,1,1-trifluoro-4-methyl-2-(2H-quinolin-1-ylmethyl)pentan-2-ol.
What is the SMILES notation for 4-[2-(difluoromethoxy)-5-fluorophenyl]-1,1,1-trifluoro-4-methyl-2-(2H-quinolin-1-ylmethyl)pentan-2-ol?
The canonical SMILES for 4-[2-(difluoromethoxy)-5-fluorophenyl]-1,1,1-trifluoro-4-methyl-2-(2H-quinolin-1-ylmethyl)pentan-2-ol is CC(C)(CC(O)(CN1CC=Cc2ccccc21)C(F)(F)F)c1cc(F)ccc1OC(F)F.
What is the InChIKey of 4-[2-(difluoromethoxy)-5-fluorophenyl]-1,1,1-trifluoro-4-methyl-2-(2H-quinolin-1-ylmethyl)pentan-2-ol?
The InChIKey is SKWCSYOTRBCYQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F6NO2/c1-21(2,17-12-16(24)9-10-19(17)32-20(25)26)13-22(31,23(27,28)29)14-30-11-5-7-15-6-3-4-8-18(15)30/h3-10,12,20,31H,11,13-14H2,1-2H3.
What are the key properties of 4-[2-(difluoromethoxy)-5-fluorophenyl]-1,1,1-trifluoro-4-methyl-2-(2H-quinolin-1-ylmethyl)pentan-2-ol?
4-[2-(difluoromethoxy)-5-fluorophenyl]-1,1,1-trifluoro-4-methyl-2-(2H-quinolin-1-ylmethyl)pentan-2-ol has a molecular weight of 459.43 g/mol, XLogP of 5.92, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(difluoromethoxy)-5-fluorophenyl]-1,1,1-trifluoro-4-methyl-2-(2H-quinolin-1-ylmethyl)pentan-2-ol is sourced from PubChem (CID 141092146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).