(2R)-1,1,1-trifluoro-4-(5-fluoro-2,3-dihydro-1-benzofuran-7-yl)-4-methyl-2-(methylsulfanylmethyl)pentan-2-ol

C16H20F4O2S — CID 160630712

IUPAC(2R)-1,1,1-trifluoro-4-(5-fluoro-2,3-dihydro-1-benzofuran-7-yl)-4-methyl-2-(methylsulfanylmethyl)pentan-2-ol
SMILESCSC[C@@](O)(CC(C)(C)c1cc(F)cc2c1OCC2)C(F)(F)F
InChIInChI=1S/C16H20F4O2S/c1-14(2,8-15(21,9-23-3)16(18,19)20)12-7-11(17)6-10-4-5-22-13(10)12/h6-7,21H,4-5,8-9H2,1-3H3/t15-/m0/s1
InChIKeyVLGPCHFDTDSLKR-HNNXBMFYSA-N
MW352.39 g/mol
LogP4.08
Rot. Bonds5

About (2R)-1,1,1-trifluoro-4-(5-fluoro-2,3-dihydro-1-benzofuran-7-yl)-4-methyl-2-(methylsulfanylmethyl)pentan-2-ol

(2R)-1,1,1-trifluoro-4-(5-fluoro-2,3-dihydro-1-benzofuran-7-yl)-4-methyl-2-(methylsulfanylmethyl)pentan-2-ol (PubChem CID 160630712) has the molecular formula C16H20F4O2S and a molecular weight of 352.39 g/mol. Its IUPAC name is (2R)-1,1,1-trifluoro-4-(5-fluoro-2,3-dihydro-1-benzofuran-7-yl)-4-methyl-2-(methylsulfanylmethyl)pentan-2-ol.

Molecular Properties

Compound Name(2R)-1,1,1-trifluoro-4-(5-fluoro-2,3-dihydro-1-benzofuran-7-yl)-4-methyl-2-(methylsulfanylmethyl)pentan-2-ol
PubChem CID160630712
Molecular FormulaC16H20F4O2S
Molecular Weight352.39 g/mol
Exact Mass352.11
IUPAC Name(2R)-1,1,1-trifluoro-4-(5-fluoro-2,3-dihydro-1-benzofuran-7-yl)-4-methyl-2-(methylsulfanylmethyl)pentan-2-ol
SMILESCSC[C@@](O)(CC(C)(C)c1cc(F)cc2c1OCC2)C(F)(F)F
InChIInChI=1S/C16H20F4O2S/c1-14(2,8-15(21,9-23-3)16(18,19)20)12-7-11(17)6-10-4-5-22-13(10)12/h6-7,21H,4-5,8-9H2,1-3H3/t15-/m0/s1
InChIKeyVLGPCHFDTDSLKR-HNNXBMFYSA-N
XLogP4.08
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.39
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-1,1,1-trifluoro-4-(5-fluoro-2,3-dihydro-1-benzofuran-7-yl)-2-(hydroxysulfinothioylmethyl)-4-methylpentan-2-ol
CID 143675348
4-(5-fluoro-2,3-dihydro-1-benzofuran-7-yl)-2,4-dimethyl-2-(trifluoromethyl)pentan-1-ol
CID 71098804
4-(5-fluoro-2,3-dihydro-1-benzofuran-7-yl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentanoic acid
CID 66726115
1,1,1-trifluoro-4-(5-fluoro-2,3-dihydro-1-benzofuran-7-yl)-2-methanimidoyl-4-methylpentan-2-ol
CID 141149059
(2S)-2-[[2-[(Z)-2-aminoprop-1-enyl]-3-ethenylanilino]methyl]-1,1,1-trifluoro-4-(5-fluoro-2,3-dihydro-1-benzofuran-7-yl)-4-methylpentan-2-ol
CID 89272452
2-(aminomethyl)-4-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)-1,1,1-trifluoro-4-methylpentan-2-ol
CID 141203029
(2R)-1,1,1-trifluoro-4-(5-fluoro-2,3-dihydro-1-benzofuran-7-yl)-4-methyl-2-[[(2-methylquinolin-5-yl)amino]methyl]pentan-2-ol;(2S)-1,1,1-trifluoro-4-(5-fluoro-2,3-dihydro-1-benzofuran-7-yl)-4-methyl-2-[[(2-methylquinolin-5-yl)amino]methyl]pentan-2-ol
CID 157092552
1,1,1-trifluoro-4-(5-fluoro-2,3-dihydro-1-benzofuran-7-yl)-2-[[(8-fluoro-2-methylquinolin-5-yl)amino]methyl]-4-methylpentan-2-ol
CID 11525858
(2S)-4-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)-1,1,1-trifluoro-4-methyl-2-[(4-methylphenyl)sulfanylmethyl]pentan-2-ol
CID 69419561
(3S)-5-(5-fluoro-2,3-dihydro-1-benzofuran-7-yl)-5-methyl-1-quinolin-5-yl-3-(trifluoromethyl)hexan-3-ol
CID 58298394
4-[[4-(5-fluoro-2,3-dihydro-1-benzofuran-7-yl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]amino]-1H-quinolin-2-one
CID 172830004
1,1,1-trifluoro-4-(5-fluoro-2,3-dihydro-1-benzofuran-7-yl)-4-methyl-2-[[(2-methylisoquinolin-2-ium-5-yl)amino]methyl]pentan-2-ol
CID 90760202

Frequently Asked Questions

What is the IUPAC name of (2R)-1,1,1-trifluoro-4-(5-fluoro-2,3-dihydro-1-benzofuran-7-yl)-4-methyl-2-(methylsulfanylmethyl)pentan-2-ol?
The IUPAC name of (2R)-1,1,1-trifluoro-4-(5-fluoro-2,3-dihydro-1-benzofuran-7-yl)-4-methyl-2-(methylsulfanylmethyl)pentan-2-ol (CID 160630712) is (2R)-1,1,1-trifluoro-4-(5-fluoro-2,3-dihydro-1-benzofuran-7-yl)-4-methyl-2-(methylsulfanylmethyl)pentan-2-ol.
What is the SMILES notation for (2R)-1,1,1-trifluoro-4-(5-fluoro-2,3-dihydro-1-benzofuran-7-yl)-4-methyl-2-(methylsulfanylmethyl)pentan-2-ol?
The canonical SMILES for (2R)-1,1,1-trifluoro-4-(5-fluoro-2,3-dihydro-1-benzofuran-7-yl)-4-methyl-2-(methylsulfanylmethyl)pentan-2-ol is CSC[C@@](O)(CC(C)(C)c1cc(F)cc2c1OCC2)C(F)(F)F.
What is the InChIKey of (2R)-1,1,1-trifluoro-4-(5-fluoro-2,3-dihydro-1-benzofuran-7-yl)-4-methyl-2-(methylsulfanylmethyl)pentan-2-ol?
The InChIKey is VLGPCHFDTDSLKR-HNNXBMFYSA-N. The full InChI is InChI=1S/C16H20F4O2S/c1-14(2,8-15(21,9-23-3)16(18,19)20)12-7-11(17)6-10-4-5-22-13(10)12/h6-7,21H,4-5,8-9H2,1-3H3/t15-/m0/s1.
What are the key properties of (2R)-1,1,1-trifluoro-4-(5-fluoro-2,3-dihydro-1-benzofuran-7-yl)-4-methyl-2-(methylsulfanylmethyl)pentan-2-ol?
(2R)-1,1,1-trifluoro-4-(5-fluoro-2,3-dihydro-1-benzofuran-7-yl)-4-methyl-2-(methylsulfanylmethyl)pentan-2-ol has a molecular weight of 352.39 g/mol, XLogP of 4.08, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1,1,1-trifluoro-4-(5-fluoro-2,3-dihydro-1-benzofuran-7-yl)-4-methyl-2-(methylsulfanylmethyl)pentan-2-ol is sourced from PubChem (CID 160630712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).