methyl (3R)-5-(5-fluoro-2-methylphenyl)-3-hydroxy-5-methyl-3-(trifluoromethyl)hexanoate

C16H20F4O3 — CID 58509555

IUPACmethyl (3R)-5-(5-fluoro-2-methylphenyl)-3-hydroxy-5-methyl-3-(trifluoromethyl)hexanoate
SMILESCOC(=O)C[C@](O)(CC(C)(C)c1cc(F)ccc1C)C(F)(F)F
InChIInChI=1S/C16H20F4O3/c1-10-5-6-11(17)7-12(10)14(2,3)9-15(22,16(18,19)20)8-13(21)23-4/h5-7,22H,8-9H2,1-4H3/t15-/m0/s1
InChIKeyTUHVSSRQBGFVGK-HNNXBMFYSA-N
MW336.33 g/mol
LogP3.66
Rot. Bonds5

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

methyl (3R)-5-(5-fluoro-2-methylphenyl)-3-hydroxy-5-methyl-3-(trifluoromethyl)hexanoate (PubChem CID 58509555) has the molecular formula C16H20F4O3 and a molecular weight of 336.33 g/mol. Its IUPAC name is methyl (3R)-5-(5-fluoro-2-methylphenyl)-3-hydroxy-5-methyl-3-(trifluoromethyl)hexanoate.

Molecular Properties

Compound Namemethyl (3R)-5-(5-fluoro-2-methylphenyl)-3-hydroxy-5-methyl-3-(trifluoromethyl)hexanoate
PubChem CID58509555
Molecular FormulaC16H20F4O3
Molecular Weight336.33 g/mol
Exact Mass336.13
IUPAC Namemethyl (3R)-5-(5-fluoro-2-methylphenyl)-3-hydroxy-5-methyl-3-(trifluoromethyl)hexanoate
SMILESCOC(=O)C[C@](O)(CC(C)(C)c1cc(F)ccc1C)C(F)(F)F
InChIInChI=1S/C16H20F4O3/c1-10-5-6-11(17)7-12(10)14(2,3)9-15(22,16(18,19)20)8-13(21)23-4/h5-7,22H,8-9H2,1-4H3/t15-/m0/s1
InChIKeyTUHVSSRQBGFVGK-HNNXBMFYSA-N
XLogP3.66
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.33
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl (3R)-5-(5-fluoro-2-methylphenyl)-3-hydroxy-5-methyl-3-(trifluoromethyl)hexanoate?
The IUPAC name of methyl (3R)-5-(5-fluoro-2-methylphenyl)-3-hydroxy-5-methyl-3-(trifluoromethyl)hexanoate (CID 58509555) is methyl (3R)-5-(5-fluoro-2-methylphenyl)-3-hydroxy-5-methyl-3-(trifluoromethyl)hexanoate.
What is the SMILES notation for methyl (3R)-5-(5-fluoro-2-methylphenyl)-3-hydroxy-5-methyl-3-(trifluoromethyl)hexanoate?
The canonical SMILES for methyl (3R)-5-(5-fluoro-2-methylphenyl)-3-hydroxy-5-methyl-3-(trifluoromethyl)hexanoate is COC(=O)C[C@](O)(CC(C)(C)c1cc(F)ccc1C)C(F)(F)F.
What is the InChIKey of methyl (3R)-5-(5-fluoro-2-methylphenyl)-3-hydroxy-5-methyl-3-(trifluoromethyl)hexanoate?
The InChIKey is TUHVSSRQBGFVGK-HNNXBMFYSA-N. The full InChI is InChI=1S/C16H20F4O3/c1-10-5-6-11(17)7-12(10)14(2,3)9-15(22,16(18,19)20)8-13(21)23-4/h5-7,22H,8-9H2,1-4H3/t15-/m0/s1.
What are the key properties of methyl (3R)-5-(5-fluoro-2-methylphenyl)-3-hydroxy-5-methyl-3-(trifluoromethyl)hexanoate?
methyl (3R)-5-(5-fluoro-2-methylphenyl)-3-hydroxy-5-methyl-3-(trifluoromethyl)hexanoate has a molecular weight of 336.33 g/mol, XLogP of 3.66, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R)-5-(5-fluoro-2-methylphenyl)-3-hydroxy-5-methyl-3-(trifluoromethyl)hexanoate is sourced from PubChem (CID 58509555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).