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

C16H20F4O4 — CID 23584372

IUPACmethyl (3R)-5-(5-fluoro-2-methoxyphenyl)-3-hydroxy-5-methyl-3-(trifluoromethyl)hexanoate
SMILESCOC(=O)C[C@](O)(CC(C)(C)c1cc(F)ccc1OC)C(F)(F)F
InChIInChI=1S/C16H20F4O4/c1-14(2,11-7-10(17)5-6-12(11)23-3)9-15(22,16(18,19)20)8-13(21)24-4/h5-7,22H,8-9H2,1-4H3/t15-/m0/s1
InChIKeyUERHWFQGNXTGDP-HNNXBMFYSA-N
MW352.32 g/mol
LogP3.36
Rot. Bonds6

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

methyl (3R)-5-(5-fluoro-2-methoxyphenyl)-3-hydroxy-5-methyl-3-(trifluoromethyl)hexanoate (PubChem CID 23584372) has the molecular formula C16H20F4O4 and a molecular weight of 352.32 g/mol. Its IUPAC name is methyl (3R)-5-(5-fluoro-2-methoxyphenyl)-3-hydroxy-5-methyl-3-(trifluoromethyl)hexanoate.

Molecular Properties

Compound Namemethyl (3R)-5-(5-fluoro-2-methoxyphenyl)-3-hydroxy-5-methyl-3-(trifluoromethyl)hexanoate
PubChem CID23584372
Molecular FormulaC16H20F4O4
Molecular Weight352.32 g/mol
Exact Mass352.13
IUPAC Namemethyl (3R)-5-(5-fluoro-2-methoxyphenyl)-3-hydroxy-5-methyl-3-(trifluoromethyl)hexanoate
SMILESCOC(=O)C[C@](O)(CC(C)(C)c1cc(F)ccc1OC)C(F)(F)F
InChIInChI=1S/C16H20F4O4/c1-14(2,11-7-10(17)5-6-12(11)23-3)9-15(22,16(18,19)20)8-13(21)24-4/h5-7,22H,8-9H2,1-4H3/t15-/m0/s1
InChIKeyUERHWFQGNXTGDP-HNNXBMFYSA-N
XLogP3.36
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.32
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 5-(5-fluoro-2-methoxyphenyl)-3-hydroxy-5-methyl-3-(trifluoromethyl)hexanoate
CID 71210621
1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-4-methyl-2-[(2,3,5-trifluorophenyl)methyl]pentan-2-ol
CID 10151117
(2S)-1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-4-methyl-2-[(4-methylphenyl)sulfinylmethyl]pentan-2-ol
CID 69415325
1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-2-[(6-fluoro-2-pyridinyl)methyl]-4-methylpentan-2-ol
CID 10309505
N-(3,5-dimethoxyphenyl)-4-(5-fluoro-2-methoxyphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentanamide
CID 11753938
(Z)-2-amino-6-(5-fluoro-2-methoxyphenyl)-6-methyl-1-pyridin-4-yl-4-(trifluoromethyl)hept-1-en-4-ol
CID 142814297
3-[4-(5-fluoro-2-methoxyphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]benzamide
CID 58959937
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-[4-(5-fluoro-2-methoxyphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]piperidine-4-carboxylic acid
CID 141092116
5-(5-fluoro-2-methoxyphenyl)-5-methylhexan-2-one
CID 142814279
4-[4-(5-fluoro-2-methoxyphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]benzonitrile
CID 10287444

Frequently Asked Questions

What is the IUPAC name of methyl (3R)-5-(5-fluoro-2-methoxyphenyl)-3-hydroxy-5-methyl-3-(trifluoromethyl)hexanoate?
The IUPAC name of methyl (3R)-5-(5-fluoro-2-methoxyphenyl)-3-hydroxy-5-methyl-3-(trifluoromethyl)hexanoate (CID 23584372) is methyl (3R)-5-(5-fluoro-2-methoxyphenyl)-3-hydroxy-5-methyl-3-(trifluoromethyl)hexanoate.
What is the SMILES notation for methyl (3R)-5-(5-fluoro-2-methoxyphenyl)-3-hydroxy-5-methyl-3-(trifluoromethyl)hexanoate?
The canonical SMILES for methyl (3R)-5-(5-fluoro-2-methoxyphenyl)-3-hydroxy-5-methyl-3-(trifluoromethyl)hexanoate is COC(=O)C[C@](O)(CC(C)(C)c1cc(F)ccc1OC)C(F)(F)F.
What is the InChIKey of methyl (3R)-5-(5-fluoro-2-methoxyphenyl)-3-hydroxy-5-methyl-3-(trifluoromethyl)hexanoate?
The InChIKey is UERHWFQGNXTGDP-HNNXBMFYSA-N. The full InChI is InChI=1S/C16H20F4O4/c1-14(2,11-7-10(17)5-6-12(11)23-3)9-15(22,16(18,19)20)8-13(21)24-4/h5-7,22H,8-9H2,1-4H3/t15-/m0/s1.
What are the key properties of methyl (3R)-5-(5-fluoro-2-methoxyphenyl)-3-hydroxy-5-methyl-3-(trifluoromethyl)hexanoate?
methyl (3R)-5-(5-fluoro-2-methoxyphenyl)-3-hydroxy-5-methyl-3-(trifluoromethyl)hexanoate has a molecular weight of 352.32 g/mol, XLogP of 3.36, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R)-5-(5-fluoro-2-methoxyphenyl)-3-hydroxy-5-methyl-3-(trifluoromethyl)hexanoate is sourced from PubChem (CID 23584372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).