methyl (3R)-5-(5-fluoro-2-methylphenyl)-5-methyl-3-(trifluoromethyl)-3-trimethylsilyloxyhexanoate

C19H28F4O3Si — CID 58509553

IUPACmethyl (3R)-5-(5-fluoro-2-methylphenyl)-5-methyl-3-(trifluoromethyl)-3-trimethylsilyloxyhexanoate
SMILESCOC(=O)C[C@@](CC(C)(C)c1cc(F)ccc1C)(O[Si](C)(C)C)C(F)(F)F
InChIInChI=1S/C19H28F4O3Si/c1-13-8-9-14(20)10-15(13)17(2,3)12-18(19(21,22)23,11-16(24)25-4)26-27(5,6)7/h8-10H,11-12H2,1-7H3/t18-/m0/s1
InChIKeyVSKMOSMETZHXRO-SFHVURJKSA-N
MW408.51 g/mol
LogP5.52
Rot. Bonds7

About methyl (3R)-5-(5-fluoro-2-methylphenyl)-5-methyl-3-(trifluoromethyl)-3-trimethylsilyloxyhexanoate

methyl (3R)-5-(5-fluoro-2-methylphenyl)-5-methyl-3-(trifluoromethyl)-3-trimethylsilyloxyhexanoate (PubChem CID 58509553) has the molecular formula C19H28F4O3Si and a molecular weight of 408.51 g/mol. Its IUPAC name is methyl (3R)-5-(5-fluoro-2-methylphenyl)-5-methyl-3-(trifluoromethyl)-3-trimethylsilyloxyhexanoate.

Molecular Properties

Compound Namemethyl (3R)-5-(5-fluoro-2-methylphenyl)-5-methyl-3-(trifluoromethyl)-3-trimethylsilyloxyhexanoate
PubChem CID58509553
Molecular FormulaC19H28F4O3Si
Molecular Weight408.51 g/mol
Exact Mass408.17
IUPAC Namemethyl (3R)-5-(5-fluoro-2-methylphenyl)-5-methyl-3-(trifluoromethyl)-3-trimethylsilyloxyhexanoate
SMILESCOC(=O)C[C@@](CC(C)(C)c1cc(F)ccc1C)(O[Si](C)(C)C)C(F)(F)F
InChIInChI=1S/C19H28F4O3Si/c1-13-8-9-14(20)10-15(13)17(2,3)12-18(19(21,22)23,11-16(24)25-4)26-27(5,6)7/h8-10H,11-12H2,1-7H3/t18-/m0/s1
InChIKeyVSKMOSMETZHXRO-SFHVURJKSA-N
XLogP5.52
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.51
LogP ≤ 55.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

methyl (3R)-5-(5-bromo-2-methoxyphenyl)-5-methyl-3-(trifluoromethyl)-3-trimethylsilyloxyhexanoate
CID 23726098
chloro(trimethyl)silane;methyl (3S)-5-(5-fluoro-2-methoxyphenyl)-3-hydroxy-5-methyl-3-(trifluoromethyl)hexanoate;methyl (3R)-5-(5-fluoro-2-methoxyphenyl)-5-methyl-3-(trifluoromethyl)-3-trimethylsilyloxyhexanoate;4-methylpyridin-3-amine;(2R)-1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-4-methyl-2-(1H-pyrrolo[2,3-c]pyridin-2-ylmethyl)pentan-2-ol
CID 159763393
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
(3R)-5-(5-fluoro-2-methylphenyl)-3-hydroxy-5-methyl-3-(trifluoromethyl)hexanoic acid
CID 58509551
1,1,1-trifluoro-4-(5-fluoro-2-methylphenyl)-2,4-dimethylpentan-2-ol
CID 91089694
4-(5-fluoro-2-methylphenyl)-4-methyl-2-oxopentanoic acid
CID 11379410
(Z)-2-amino-1-(4H-azepin-2-yl)-6-(5-fluoro-2-methylphenyl)-6-methyl-4-(trifluoromethyl)hept-1-en-4-ol
CID 143024750
methyl 4-amino-3-(2,4-difluorophenyl)-3,4-dimethylpentanoate
CID 66097553
1,1,1-trifluoro-4-(5-fluoro-2-methylphenyl)-4-methyl-2-(pyridin-2-ylmethyl)pentan-2-ol
CID 71146377
(2R)-1,1,1-trifluoro-4-(5-fluoro-2-methylphenyl)-4-methyl-2-[(4-methylphenyl)sulfinylmethyl]pentan-2-ol
CID 67132211
1,1,1-trifluoro-4-(5-fluoro-2-methylphenyl)-4-methyl-2-[[(R)-(4-methylphenyl)sulfinyl]methyl]pentan-2-ol
CID 67132213

Frequently Asked Questions

What is the IUPAC name of methyl (3R)-5-(5-fluoro-2-methylphenyl)-5-methyl-3-(trifluoromethyl)-3-trimethylsilyloxyhexanoate?
The IUPAC name of methyl (3R)-5-(5-fluoro-2-methylphenyl)-5-methyl-3-(trifluoromethyl)-3-trimethylsilyloxyhexanoate (CID 58509553) is methyl (3R)-5-(5-fluoro-2-methylphenyl)-5-methyl-3-(trifluoromethyl)-3-trimethylsilyloxyhexanoate.
What is the SMILES notation for methyl (3R)-5-(5-fluoro-2-methylphenyl)-5-methyl-3-(trifluoromethyl)-3-trimethylsilyloxyhexanoate?
The canonical SMILES for methyl (3R)-5-(5-fluoro-2-methylphenyl)-5-methyl-3-(trifluoromethyl)-3-trimethylsilyloxyhexanoate is COC(=O)C[C@@](CC(C)(C)c1cc(F)ccc1C)(O[Si](C)(C)C)C(F)(F)F.
What is the InChIKey of methyl (3R)-5-(5-fluoro-2-methylphenyl)-5-methyl-3-(trifluoromethyl)-3-trimethylsilyloxyhexanoate?
The InChIKey is VSKMOSMETZHXRO-SFHVURJKSA-N. The full InChI is InChI=1S/C19H28F4O3Si/c1-13-8-9-14(20)10-15(13)17(2,3)12-18(19(21,22)23,11-16(24)25-4)26-27(5,6)7/h8-10H,11-12H2,1-7H3/t18-/m0/s1.
What are the key properties of methyl (3R)-5-(5-fluoro-2-methylphenyl)-5-methyl-3-(trifluoromethyl)-3-trimethylsilyloxyhexanoate?
methyl (3R)-5-(5-fluoro-2-methylphenyl)-5-methyl-3-(trifluoromethyl)-3-trimethylsilyloxyhexanoate has a molecular weight of 408.51 g/mol, XLogP of 5.52, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R)-5-(5-fluoro-2-methylphenyl)-5-methyl-3-(trifluoromethyl)-3-trimethylsilyloxyhexanoate is sourced from PubChem (CID 58509553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).