(2S)-1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-4-methyl-2-[(4-methylphenyl)sulfinylmethyl]pentan-2-ol

C21H24F4O3S — CID 69415325

IUPAC(2S)-1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-4-methyl-2-[(4-methylphenyl)sulfinylmethyl]pentan-2-ol
SMILESCOc1ccc(F)cc1C(C)(C)C[C@@](O)(CS(=O)c1ccc(C)cc1)C(F)(F)F
InChIInChI=1S/C21H24F4O3S/c1-14-5-8-16(9-6-14)29(27)13-20(26,21(23,24)25)12-19(2,3)17-11-15(22)7-10-18(17)28-4/h5-11,26H,12-13H2,1-4H3/t20-,29?/m1/s1
InChIKeyNVTGXZSLWAQMLL-CUXXENAFSA-N
MW432.48 g/mol
LogP4.91
Rot. Bonds7

About (2S)-1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-4-methyl-2-[(4-methylphenyl)sulfinylmethyl]pentan-2-ol

(2S)-1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-4-methyl-2-[(4-methylphenyl)sulfinylmethyl]pentan-2-ol (PubChem CID 69415325) has the molecular formula C21H24F4O3S and a molecular weight of 432.48 g/mol. Its IUPAC name is (2S)-1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-4-methyl-2-[(4-methylphenyl)sulfinylmethyl]pentan-2-ol.

Molecular Properties

Compound Name(2S)-1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-4-methyl-2-[(4-methylphenyl)sulfinylmethyl]pentan-2-ol
PubChem CID69415325
Molecular FormulaC21H24F4O3S
Molecular Weight432.48 g/mol
Exact Mass432.14
IUPAC Name(2S)-1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-4-methyl-2-[(4-methylphenyl)sulfinylmethyl]pentan-2-ol
SMILESCOc1ccc(F)cc1C(C)(C)C[C@@](O)(CS(=O)c1ccc(C)cc1)C(F)(F)F
InChIInChI=1S/C21H24F4O3S/c1-14-5-8-16(9-6-14)29(27)13-20(26,21(23,24)25)12-19(2,3)17-11-15(22)7-10-18(17)28-4/h5-11,26H,12-13H2,1-4H3/t20-,29?/m1/s1
InChIKeyNVTGXZSLWAQMLL-CUXXENAFSA-N
XLogP4.91
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.48
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (2S)-1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-4-methyl-2-[(4-methylphenyl)sulfinylmethyl]pentan-2-ol with MolForge

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Related Compounds

1,1,1-trifluoro-4-(5-fluoro-2-methylphenyl)-4-methyl-2-[[(R)-(4-methylphenyl)sulfinyl]methyl]pentan-2-ol
CID 67132213
(2R)-1,1,1-trifluoro-4-(5-fluoro-2-methylphenyl)-4-methyl-2-[(4-methylphenyl)sulfinylmethyl]pentan-2-ol
CID 67132211
methyl (3R)-5-(5-fluoro-2-methoxyphenyl)-3-hydroxy-5-methyl-3-(trifluoromethyl)hexanoate
CID 23584372
methyl 5-(5-fluoro-2-methoxyphenyl)-3-hydroxy-5-methyl-3-(trifluoromethyl)hexanoate
CID 71210621
2-[(3-chloro-5-methylphenyl)methyl]-1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-4-methylpentan-2-ol
CID 10216465
1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-4-methyl-2-[(2,3,5-trifluorophenyl)methyl]pentan-2-ol
CID 10151117
2-[(3,4-dichlorophenyl)methyl]-1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-4-methylpentan-2-ol
CID 10238296
1-(3,5-dimethylphenyl)-4-(5-fluoro-2-methoxyphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentan-1-one
CID 58959952
1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-4-methyl-2-[(5-methyl-1,3-benzothiazol-2-yl)methyl]pentan-2-ol
CID 10310345
4-[4-(5-fluoro-2-methoxyphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]benzonitrile
CID 10287444
1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-2-[(6-fluoro-2-pyridinyl)methyl]-4-methylpentan-2-ol
CID 10309505
2-[(3,5-dimethylphenyl)methyl]-4-(5-fluoro-2-methoxyphenyl)-2-hydroxy-4-methylpentanoic acid
CID 22284927

Frequently Asked Questions

What is the IUPAC name of (2S)-1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-4-methyl-2-[(4-methylphenyl)sulfinylmethyl]pentan-2-ol?
The IUPAC name of (2S)-1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-4-methyl-2-[(4-methylphenyl)sulfinylmethyl]pentan-2-ol (CID 69415325) is (2S)-1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-4-methyl-2-[(4-methylphenyl)sulfinylmethyl]pentan-2-ol.
What is the SMILES notation for (2S)-1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-4-methyl-2-[(4-methylphenyl)sulfinylmethyl]pentan-2-ol?
The canonical SMILES for (2S)-1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-4-methyl-2-[(4-methylphenyl)sulfinylmethyl]pentan-2-ol is COc1ccc(F)cc1C(C)(C)C[C@@](O)(CS(=O)c1ccc(C)cc1)C(F)(F)F.
What is the InChIKey of (2S)-1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-4-methyl-2-[(4-methylphenyl)sulfinylmethyl]pentan-2-ol?
The InChIKey is NVTGXZSLWAQMLL-CUXXENAFSA-N. The full InChI is InChI=1S/C21H24F4O3S/c1-14-5-8-16(9-6-14)29(27)13-20(26,21(23,24)25)12-19(2,3)17-11-15(22)7-10-18(17)28-4/h5-11,26H,12-13H2,1-4H3/t20-,29?/m1/s1.
What are the key properties of (2S)-1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-4-methyl-2-[(4-methylphenyl)sulfinylmethyl]pentan-2-ol?
(2S)-1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-4-methyl-2-[(4-methylphenyl)sulfinylmethyl]pentan-2-ol has a molecular weight of 432.48 g/mol, XLogP of 4.91, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-4-methyl-2-[(4-methylphenyl)sulfinylmethyl]pentan-2-ol is sourced from PubChem (CID 69415325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).