1,1,1-trifluoro-4-(5-fluoro-2-methylphenyl)-2-(furo[2,3-c]pyridin-2-ylmethyl)-4-methylpentan-2-ol

C21H21F4NO2 — CID 58599562

IUPAC1,1,1-trifluoro-4-(5-fluoro-2-methylphenyl)-2-(furo[2,3-c]pyridin-2-ylmethyl)-4-methylpentan-2-ol
SMILESCc1ccc(F)cc1C(C)(C)CC(O)(Cc1cc2ccncc2o1)C(F)(F)F
InChIInChI=1S/C21H21F4NO2/c1-13-4-5-15(22)9-17(13)19(2,3)12-20(27,21(23,24)25)10-16-8-14-6-7-26-11-18(14)28-16/h4-9,11,27H,10,12H2,1-3H3
InChIKeyDSFYDTHPKITSHS-UHFFFAOYSA-N
MW395.40 g/mol
LogP5.48
Rot. Bonds5

About 1,1,1-trifluoro-4-(5-fluoro-2-methylphenyl)-2-(furo[2,3-c]pyridin-2-ylmethyl)-4-methylpentan-2-ol

1,1,1-trifluoro-4-(5-fluoro-2-methylphenyl)-2-(furo[2,3-c]pyridin-2-ylmethyl)-4-methylpentan-2-ol (PubChem CID 58599562) has the molecular formula C21H21F4NO2 and a molecular weight of 395.40 g/mol. Its IUPAC name is 1,1,1-trifluoro-4-(5-fluoro-2-methylphenyl)-2-(furo[2,3-c]pyridin-2-ylmethyl)-4-methylpentan-2-ol.

Molecular Properties

Compound Name1,1,1-trifluoro-4-(5-fluoro-2-methylphenyl)-2-(furo[2,3-c]pyridin-2-ylmethyl)-4-methylpentan-2-ol
PubChem CID58599562
Molecular FormulaC21H21F4NO2
Molecular Weight395.40 g/mol
Exact Mass395.15
IUPAC Name1,1,1-trifluoro-4-(5-fluoro-2-methylphenyl)-2-(furo[2,3-c]pyridin-2-ylmethyl)-4-methylpentan-2-ol
SMILESCc1ccc(F)cc1C(C)(C)CC(O)(Cc1cc2ccncc2o1)C(F)(F)F
InChIInChI=1S/C21H21F4NO2/c1-13-4-5-15(22)9-17(13)19(2,3)12-20(27,21(23,24)25)10-16-8-14-6-7-26-11-18(14)28-16/h4-9,11,27H,10,12H2,1-3H3
InChIKeyDSFYDTHPKITSHS-UHFFFAOYSA-N
XLogP5.48
TPSA46.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.40
LogP ≤ 55.48
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)-2-(furo[2,3-c]pyridin-2-ylmethyl)-4-methylpentan-2-ol?
The IUPAC name of 1,1,1-trifluoro-4-(5-fluoro-2-methylphenyl)-2-(furo[2,3-c]pyridin-2-ylmethyl)-4-methylpentan-2-ol (CID 58599562) is 1,1,1-trifluoro-4-(5-fluoro-2-methylphenyl)-2-(furo[2,3-c]pyridin-2-ylmethyl)-4-methylpentan-2-ol.
What is the SMILES notation for 1,1,1-trifluoro-4-(5-fluoro-2-methylphenyl)-2-(furo[2,3-c]pyridin-2-ylmethyl)-4-methylpentan-2-ol?
The canonical SMILES for 1,1,1-trifluoro-4-(5-fluoro-2-methylphenyl)-2-(furo[2,3-c]pyridin-2-ylmethyl)-4-methylpentan-2-ol is Cc1ccc(F)cc1C(C)(C)CC(O)(Cc1cc2ccncc2o1)C(F)(F)F.
What is the InChIKey of 1,1,1-trifluoro-4-(5-fluoro-2-methylphenyl)-2-(furo[2,3-c]pyridin-2-ylmethyl)-4-methylpentan-2-ol?
The InChIKey is DSFYDTHPKITSHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F4NO2/c1-13-4-5-15(22)9-17(13)19(2,3)12-20(27,21(23,24)25)10-16-8-14-6-7-26-11-18(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)-2-(furo[2,3-c]pyridin-2-ylmethyl)-4-methylpentan-2-ol?
1,1,1-trifluoro-4-(5-fluoro-2-methylphenyl)-2-(furo[2,3-c]pyridin-2-ylmethyl)-4-methylpentan-2-ol has a molecular weight of 395.40 g/mol, XLogP of 5.48, 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)-2-(furo[2,3-c]pyridin-2-ylmethyl)-4-methylpentan-2-ol is sourced from PubChem (CID 58599562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).