1,1,1-trifluoro-4-(5-fluoro-2-methylphenyl)-4-methyl-2-[[(R)-(4-methylphenyl)sulfinyl]methyl]pentan-2-ol

C21H24F4O2S — CID 67132213

IUPAC1,1,1-trifluoro-4-(5-fluoro-2-methylphenyl)-4-methyl-2-[[(R)-(4-methylphenyl)sulfinyl]methyl]pentan-2-ol
SMILESCc1ccc([S@](=O)CC(O)(CC(C)(C)c2cc(F)ccc2C)C(F)(F)F)cc1
InChIInChI=1S/C21H24F4O2S/c1-14-5-9-17(10-6-14)28(27)13-20(26,21(23,24)25)12-19(3,4)18-11-16(22)8-7-15(18)2/h5-11,26H,12-13H2,1-4H3/t20?,28-/m1/s1
InChIKeyHZKOJZOUHBMHQY-VLEDXSGQSA-N
MW416.48 g/mol
LogP5.21
Rot. Bonds6

About 1,1,1-trifluoro-4-(5-fluoro-2-methylphenyl)-4-methyl-2-[[(R)-(4-methylphenyl)sulfinyl]methyl]pentan-2-ol

1,1,1-trifluoro-4-(5-fluoro-2-methylphenyl)-4-methyl-2-[[(R)-(4-methylphenyl)sulfinyl]methyl]pentan-2-ol (PubChem CID 67132213) has the molecular formula C21H24F4O2S and a molecular weight of 416.48 g/mol. Its IUPAC name is 1,1,1-trifluoro-4-(5-fluoro-2-methylphenyl)-4-methyl-2-[[(R)-(4-methylphenyl)sulfinyl]methyl]pentan-2-ol.

Molecular Properties

Compound Name1,1,1-trifluoro-4-(5-fluoro-2-methylphenyl)-4-methyl-2-[[(R)-(4-methylphenyl)sulfinyl]methyl]pentan-2-ol
PubChem CID67132213
Molecular FormulaC21H24F4O2S
Molecular Weight416.48 g/mol
Exact Mass416.14
IUPAC Name1,1,1-trifluoro-4-(5-fluoro-2-methylphenyl)-4-methyl-2-[[(R)-(4-methylphenyl)sulfinyl]methyl]pentan-2-ol
SMILESCc1ccc([S@](=O)CC(O)(CC(C)(C)c2cc(F)ccc2C)C(F)(F)F)cc1
InChIInChI=1S/C21H24F4O2S/c1-14-5-9-17(10-6-14)28(27)13-20(26,21(23,24)25)12-19(3,4)18-11-16(22)8-7-15(18)2/h5-11,26H,12-13H2,1-4H3/t20?,28-/m1/s1
InChIKeyHZKOJZOUHBMHQY-VLEDXSGQSA-N
XLogP5.21
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.48
LogP ≤ 55.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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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-[[(R)-(4-methylphenyl)sulfinyl]methyl]pentan-2-ol?
The IUPAC name of 1,1,1-trifluoro-4-(5-fluoro-2-methylphenyl)-4-methyl-2-[[(R)-(4-methylphenyl)sulfinyl]methyl]pentan-2-ol (CID 67132213) is 1,1,1-trifluoro-4-(5-fluoro-2-methylphenyl)-4-methyl-2-[[(R)-(4-methylphenyl)sulfinyl]methyl]pentan-2-ol.
What is the SMILES notation for 1,1,1-trifluoro-4-(5-fluoro-2-methylphenyl)-4-methyl-2-[[(R)-(4-methylphenyl)sulfinyl]methyl]pentan-2-ol?
The canonical SMILES for 1,1,1-trifluoro-4-(5-fluoro-2-methylphenyl)-4-methyl-2-[[(R)-(4-methylphenyl)sulfinyl]methyl]pentan-2-ol is Cc1ccc([S@](=O)CC(O)(CC(C)(C)c2cc(F)ccc2C)C(F)(F)F)cc1.
What is the InChIKey of 1,1,1-trifluoro-4-(5-fluoro-2-methylphenyl)-4-methyl-2-[[(R)-(4-methylphenyl)sulfinyl]methyl]pentan-2-ol?
The InChIKey is HZKOJZOUHBMHQY-VLEDXSGQSA-N. The full InChI is InChI=1S/C21H24F4O2S/c1-14-5-9-17(10-6-14)28(27)13-20(26,21(23,24)25)12-19(3,4)18-11-16(22)8-7-15(18)2/h5-11,26H,12-13H2,1-4H3/t20?,28-/m1/s1.
What are the key properties of 1,1,1-trifluoro-4-(5-fluoro-2-methylphenyl)-4-methyl-2-[[(R)-(4-methylphenyl)sulfinyl]methyl]pentan-2-ol?
1,1,1-trifluoro-4-(5-fluoro-2-methylphenyl)-4-methyl-2-[[(R)-(4-methylphenyl)sulfinyl]methyl]pentan-2-ol has a molecular weight of 416.48 g/mol, XLogP of 5.21, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoro-4-(5-fluoro-2-methylphenyl)-4-methyl-2-[[(R)-(4-methylphenyl)sulfinyl]methyl]pentan-2-ol is sourced from PubChem (CID 67132213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).