4-fluoro-2-[5,5,5-trifluoro-4-hydroxy-2-methyl-4-[(5-methyl-1,3-benzothiazol-2-yl)methyl]pentan-2-yl]phenol

C21H21F4NO2S — CID 10238105

IUPAC4-fluoro-2-[5,5,5-trifluoro-4-hydroxy-2-methyl-4-[(5-methyl-1,3-benzothiazol-2-yl)methyl]pentan-2-yl]phenol
SMILESCc1ccc2sc(CC(O)(CC(C)(C)c3cc(F)ccc3O)C(F)(F)F)nc2c1
InChIInChI=1S/C21H21F4NO2S/c1-12-4-7-17-15(8-12)26-18(29-17)10-20(28,21(23,24)25)11-19(2,3)14-9-13(22)5-6-16(14)27/h4-9,27-28H,10-11H2,1-3H3
InChIKeySTLAXKKJJYYXHA-UHFFFAOYSA-N
MW427.46 g/mol
LogP5.65
Rot. Bonds5

About 4-fluoro-2-[5,5,5-trifluoro-4-hydroxy-2-methyl-4-[(5-methyl-1,3-benzothiazol-2-yl)methyl]pentan-2-yl]phenol

4-fluoro-2-[5,5,5-trifluoro-4-hydroxy-2-methyl-4-[(5-methyl-1,3-benzothiazol-2-yl)methyl]pentan-2-yl]phenol (PubChem CID 10238105) has the molecular formula C21H21F4NO2S and a molecular weight of 427.46 g/mol. Its IUPAC name is 4-fluoro-2-[5,5,5-trifluoro-4-hydroxy-2-methyl-4-[(5-methyl-1,3-benzothiazol-2-yl)methyl]pentan-2-yl]phenol.

Molecular Properties

Compound Name4-fluoro-2-[5,5,5-trifluoro-4-hydroxy-2-methyl-4-[(5-methyl-1,3-benzothiazol-2-yl)methyl]pentan-2-yl]phenol
PubChem CID10238105
Molecular FormulaC21H21F4NO2S
Molecular Weight427.46 g/mol
Exact Mass427.12
IUPAC Name4-fluoro-2-[5,5,5-trifluoro-4-hydroxy-2-methyl-4-[(5-methyl-1,3-benzothiazol-2-yl)methyl]pentan-2-yl]phenol
SMILESCc1ccc2sc(CC(O)(CC(C)(C)c3cc(F)ccc3O)C(F)(F)F)nc2c1
InChIInChI=1S/C21H21F4NO2S/c1-12-4-7-17-15(8-12)26-18(29-17)10-20(28,21(23,24)25)11-19(2,3)14-9-13(22)5-6-16(14)27/h4-9,27-28H,10-11H2,1-3H3
InChIKeySTLAXKKJJYYXHA-UHFFFAOYSA-N
XLogP5.65
TPSA53.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.46
LogP ≤ 55.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 4-fluoro-2-[5,5,5-trifluoro-4-hydroxy-2-methyl-4-[(5-methyl-1,3-benzothiazol-2-yl)methyl]pentan-2-yl]phenol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-2-[5,5,5-trifluoro-4-hydroxy-2-methyl-4-[(5-methyl-1,3-benzothiazol-2-yl)methyl]pentan-2-yl]phenol?
The IUPAC name of 4-fluoro-2-[5,5,5-trifluoro-4-hydroxy-2-methyl-4-[(5-methyl-1,3-benzothiazol-2-yl)methyl]pentan-2-yl]phenol (CID 10238105) is 4-fluoro-2-[5,5,5-trifluoro-4-hydroxy-2-methyl-4-[(5-methyl-1,3-benzothiazol-2-yl)methyl]pentan-2-yl]phenol.
What is the SMILES notation for 4-fluoro-2-[5,5,5-trifluoro-4-hydroxy-2-methyl-4-[(5-methyl-1,3-benzothiazol-2-yl)methyl]pentan-2-yl]phenol?
The canonical SMILES for 4-fluoro-2-[5,5,5-trifluoro-4-hydroxy-2-methyl-4-[(5-methyl-1,3-benzothiazol-2-yl)methyl]pentan-2-yl]phenol is Cc1ccc2sc(CC(O)(CC(C)(C)c3cc(F)ccc3O)C(F)(F)F)nc2c1.
What is the InChIKey of 4-fluoro-2-[5,5,5-trifluoro-4-hydroxy-2-methyl-4-[(5-methyl-1,3-benzothiazol-2-yl)methyl]pentan-2-yl]phenol?
The InChIKey is STLAXKKJJYYXHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F4NO2S/c1-12-4-7-17-15(8-12)26-18(29-17)10-20(28,21(23,24)25)11-19(2,3)14-9-13(22)5-6-16(14)27/h4-9,27-28H,10-11H2,1-3H3.
What are the key properties of 4-fluoro-2-[5,5,5-trifluoro-4-hydroxy-2-methyl-4-[(5-methyl-1,3-benzothiazol-2-yl)methyl]pentan-2-yl]phenol?
4-fluoro-2-[5,5,5-trifluoro-4-hydroxy-2-methyl-4-[(5-methyl-1,3-benzothiazol-2-yl)methyl]pentan-2-yl]phenol has a molecular weight of 427.46 g/mol, XLogP of 5.65, 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-[(5-methyl-1,3-benzothiazol-2-yl)methyl]pentan-2-yl]phenol is sourced from PubChem (CID 10238105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).