1,1,1-trifluoro-4-(5-fluoro-2-methylphenyl)-4-methyl-2-(thieno[3,2-c]pyridin-2-ylmethyl)pentan-2-ol

C21H21F4NOS — CID 11625722

IUPAC1,1,1-trifluoro-4-(5-fluoro-2-methylphenyl)-4-methyl-2-(thieno[3,2-c]pyridin-2-ylmethyl)pentan-2-ol
SMILESCc1ccc(F)cc1C(C)(C)CC(O)(Cc1cc2cnccc2s1)C(F)(F)F
InChIInChI=1S/C21H21F4NOS/c1-13-4-5-15(22)9-17(13)19(2,3)12-20(27,21(23,24)25)10-16-8-14-11-26-7-6-18(14)28-16/h4-9,11,27H,10,12H2,1-3H3
InChIKeyUKFKGAXXAWWUHQ-UHFFFAOYSA-N
MW411.46 g/mol
LogP5.95
Rot. Bonds5

About 1,1,1-trifluoro-4-(5-fluoro-2-methylphenyl)-4-methyl-2-(thieno[3,2-c]pyridin-2-ylmethyl)pentan-2-ol

1,1,1-trifluoro-4-(5-fluoro-2-methylphenyl)-4-methyl-2-(thieno[3,2-c]pyridin-2-ylmethyl)pentan-2-ol (PubChem CID 11625722) has the molecular formula C21H21F4NOS and a molecular weight of 411.46 g/mol. Its IUPAC name is 1,1,1-trifluoro-4-(5-fluoro-2-methylphenyl)-4-methyl-2-(thieno[3,2-c]pyridin-2-ylmethyl)pentan-2-ol.

Molecular Properties

Compound Name1,1,1-trifluoro-4-(5-fluoro-2-methylphenyl)-4-methyl-2-(thieno[3,2-c]pyridin-2-ylmethyl)pentan-2-ol
PubChem CID11625722
Molecular FormulaC21H21F4NOS
Molecular Weight411.46 g/mol
Exact Mass411.13
IUPAC Name1,1,1-trifluoro-4-(5-fluoro-2-methylphenyl)-4-methyl-2-(thieno[3,2-c]pyridin-2-ylmethyl)pentan-2-ol
SMILESCc1ccc(F)cc1C(C)(C)CC(O)(Cc1cc2cnccc2s1)C(F)(F)F
InChIInChI=1S/C21H21F4NOS/c1-13-4-5-15(22)9-17(13)19(2,3)12-20(27,21(23,24)25)10-16-8-14-11-26-7-6-18(14)28-16/h4-9,11,27H,10,12H2,1-3H3
InChIKeyUKFKGAXXAWWUHQ-UHFFFAOYSA-N
XLogP5.95
TPSA33.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.46
LogP ≤ 55.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-4-(5-fluoro-2-methylphenyl)-4-methyl-2-(thieno[3,2-c]pyridin-2-ylmethyl)pentan-2-ol?
The IUPAC name of 1,1,1-trifluoro-4-(5-fluoro-2-methylphenyl)-4-methyl-2-(thieno[3,2-c]pyridin-2-ylmethyl)pentan-2-ol (CID 11625722) is 1,1,1-trifluoro-4-(5-fluoro-2-methylphenyl)-4-methyl-2-(thieno[3,2-c]pyridin-2-ylmethyl)pentan-2-ol.
What is the SMILES notation for 1,1,1-trifluoro-4-(5-fluoro-2-methylphenyl)-4-methyl-2-(thieno[3,2-c]pyridin-2-ylmethyl)pentan-2-ol?
The canonical SMILES for 1,1,1-trifluoro-4-(5-fluoro-2-methylphenyl)-4-methyl-2-(thieno[3,2-c]pyridin-2-ylmethyl)pentan-2-ol is Cc1ccc(F)cc1C(C)(C)CC(O)(Cc1cc2cnccc2s1)C(F)(F)F.
What is the InChIKey of 1,1,1-trifluoro-4-(5-fluoro-2-methylphenyl)-4-methyl-2-(thieno[3,2-c]pyridin-2-ylmethyl)pentan-2-ol?
The InChIKey is UKFKGAXXAWWUHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F4NOS/c1-13-4-5-15(22)9-17(13)19(2,3)12-20(27,21(23,24)25)10-16-8-14-11-26-7-6-18(14)28-16/h4-9,11,27H,10,12H2,1-3H3.
What are the key properties of 1,1,1-trifluoro-4-(5-fluoro-2-methylphenyl)-4-methyl-2-(thieno[3,2-c]pyridin-2-ylmethyl)pentan-2-ol?
1,1,1-trifluoro-4-(5-fluoro-2-methylphenyl)-4-methyl-2-(thieno[3,2-c]pyridin-2-ylmethyl)pentan-2-ol has a molecular weight of 411.46 g/mol, XLogP of 5.95, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoro-4-(5-fluoro-2-methylphenyl)-4-methyl-2-(thieno[3,2-c]pyridin-2-ylmethyl)pentan-2-ol is sourced from PubChem (CID 11625722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).