4-fluoro-2-[5,5,5-trifluoro-4-hydroxy-2-methyl-4-(thieno[3,2-c]pyridin-2-ylmethyl)pentan-2-yl]phenol

C20H19F4NO2S — CID 11546094

IUPAC4-fluoro-2-[5,5,5-trifluoro-4-hydroxy-2-methyl-4-(thieno[3,2-c]pyridin-2-ylmethyl)pentan-2-yl]phenol
SMILESCC(C)(CC(O)(Cc1cc2cnccc2s1)C(F)(F)F)c1cc(F)ccc1O
InChIInChI=1S/C20H19F4NO2S/c1-18(2,15-8-13(21)3-4-16(15)26)11-19(27,20(22,23)24)9-14-7-12-10-25-6-5-17(12)28-14/h3-8,10,26-27H,9,11H2,1-2H3
InChIKeyKFAWJOIFINLWHS-UHFFFAOYSA-N
MW413.44 g/mol
LogP5.34
Rot. Bonds5

About 4-fluoro-2-[5,5,5-trifluoro-4-hydroxy-2-methyl-4-(thieno[3,2-c]pyridin-2-ylmethyl)pentan-2-yl]phenol

4-fluoro-2-[5,5,5-trifluoro-4-hydroxy-2-methyl-4-(thieno[3,2-c]pyridin-2-ylmethyl)pentan-2-yl]phenol (PubChem CID 11546094) has the molecular formula C20H19F4NO2S and a molecular weight of 413.44 g/mol. Its IUPAC name is 4-fluoro-2-[5,5,5-trifluoro-4-hydroxy-2-methyl-4-(thieno[3,2-c]pyridin-2-ylmethyl)pentan-2-yl]phenol.

Molecular Properties

Compound Name4-fluoro-2-[5,5,5-trifluoro-4-hydroxy-2-methyl-4-(thieno[3,2-c]pyridin-2-ylmethyl)pentan-2-yl]phenol
PubChem CID11546094
Molecular FormulaC20H19F4NO2S
Molecular Weight413.44 g/mol
Exact Mass413.11
IUPAC Name4-fluoro-2-[5,5,5-trifluoro-4-hydroxy-2-methyl-4-(thieno[3,2-c]pyridin-2-ylmethyl)pentan-2-yl]phenol
SMILESCC(C)(CC(O)(Cc1cc2cnccc2s1)C(F)(F)F)c1cc(F)ccc1O
InChIInChI=1S/C20H19F4NO2S/c1-18(2,15-8-13(21)3-4-16(15)26)11-19(27,20(22,23)24)9-14-7-12-10-25-6-5-17(12)28-14/h3-8,10,26-27H,9,11H2,1-2H3
InChIKeyKFAWJOIFINLWHS-UHFFFAOYSA-N
XLogP5.34
TPSA53.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.44
LogP ≤ 55.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1,1,1-Trifluoro-4-(5-fluoro-2-methoxyphenyl)-4-methyl-2-(thieno[2,3-c]pyridin-2-ylmethyl)pentan-2-ol
CID 11589982
2-(pyridin-3-ylmethyl)-3,4-dihydro-1H-[1]benzothiolo[2,3-c]pyridin-6-ol
CID 137636922
2-((((5-(4-(2-(2,5-Dimethylthiophen-3-yl)-3,3,4,4,5,5-hexafluorocyclopent-1-en-1-yl)-5-methylthiophen-2-yl)pyridin-2-yl)methylene)hydrazono)methyl)phenol
CID 164886090
1,1,1-Trifluoro-4-(5-fluoro-2-methoxyphenyl)-4-methyl-2-(thieno[3,2-c]pyridin-2-ylmethyl)pentan-2-ol
CID 11166236
1,1,1-Trifluoro-4-(5-fluoro-2-methylphenyl)-4-methyl-2-(thieno[2,3-c]pyridin-2-ylmethyl)pentan-2-ol
CID 11418451
4-(5-Fluoro-2-methylphenyl)-2,4-dimethyl-1-thieno[2,3-c]pyridin-2-ylpentan-2-ol
CID 11523301
1,1,1-Trifluoro-4-(5-fluoro-2-methylphenyl)-4-methyl-2-(thieno[3,2-c]pyridin-2-ylmethyl)pentan-2-ol
CID 11625722
5-(5-Fluoro-2-methylphenyl)-2,2,5-trimethyl-3-(thieno[2,3-c]pyridin-2-ylmethyl)hexan-3-ol
CID 11689849
4-[4-[2-[2-Methyl-5-(4-pyridyl)-3-thienyl]-3,3,4,4,5,5-hexafluoro-1-cyclopentenyl]-5-methyl-2-thienyl]phenol
CID 53864389
1,1,1-Trifluoro-4-(5-fluoro-2,3-dihydro-1-benzofuran-7-yl)-4-methyl-2-(thieno[3,2-c]pyridin-2-ylmethyl)pentan-2-ol
CID 60026393
4-thiophen-3-yl-2-[5,5,5-trifluoro-4-hydroxy-2-methyl-4-[(4-methyl-1H-pyrrolo[3,2-c]pyridin-2-yl)methyl]pentan-2-yl]phenol
CID 60026534
5,5,5-Trifluoro-4-(5-fluoro-2-methoxyphenyl)-2,4-dimethyl-1-thieno[3,2-c]pyridin-2-ylpentan-2-ol
CID 66689881

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-2-[5,5,5-trifluoro-4-hydroxy-2-methyl-4-(thieno[3,2-c]pyridin-2-ylmethyl)pentan-2-yl]phenol?
The IUPAC name of 4-fluoro-2-[5,5,5-trifluoro-4-hydroxy-2-methyl-4-(thieno[3,2-c]pyridin-2-ylmethyl)pentan-2-yl]phenol (CID 11546094) is 4-fluoro-2-[5,5,5-trifluoro-4-hydroxy-2-methyl-4-(thieno[3,2-c]pyridin-2-ylmethyl)pentan-2-yl]phenol.
What is the SMILES notation for 4-fluoro-2-[5,5,5-trifluoro-4-hydroxy-2-methyl-4-(thieno[3,2-c]pyridin-2-ylmethyl)pentan-2-yl]phenol?
The canonical SMILES for 4-fluoro-2-[5,5,5-trifluoro-4-hydroxy-2-methyl-4-(thieno[3,2-c]pyridin-2-ylmethyl)pentan-2-yl]phenol is CC(C)(CC(O)(Cc1cc2cnccc2s1)C(F)(F)F)c1cc(F)ccc1O.
What is the InChIKey of 4-fluoro-2-[5,5,5-trifluoro-4-hydroxy-2-methyl-4-(thieno[3,2-c]pyridin-2-ylmethyl)pentan-2-yl]phenol?
The InChIKey is KFAWJOIFINLWHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F4NO2S/c1-18(2,15-8-13(21)3-4-16(15)26)11-19(27,20(22,23)24)9-14-7-12-10-25-6-5-17(12)28-14/h3-8,10,26-27H,9,11H2,1-2H3.
What are the key properties of 4-fluoro-2-[5,5,5-trifluoro-4-hydroxy-2-methyl-4-(thieno[3,2-c]pyridin-2-ylmethyl)pentan-2-yl]phenol?
4-fluoro-2-[5,5,5-trifluoro-4-hydroxy-2-methyl-4-(thieno[3,2-c]pyridin-2-ylmethyl)pentan-2-yl]phenol has a molecular weight of 413.44 g/mol, XLogP of 5.34, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-2-[5,5,5-trifluoro-4-hydroxy-2-methyl-4-(thieno[3,2-c]pyridin-2-ylmethyl)pentan-2-yl]phenol is sourced from PubChem (CID 11546094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).