methyl 2-[hydroxy-[2-(trifluoromethoxy)phenyl]methyl]-3-methylbutanoate

C14H17F3O4 — CID 62393861

IUPACmethyl 2-[hydroxy-[2-(trifluoromethoxy)phenyl]methyl]-3-methylbutanoate
SMILESCOC(=O)C(C(C)C)C(O)c1ccccc1OC(F)(F)F
InChIInChI=1S/C14H17F3O4/c1-8(2)11(13(19)20-3)12(18)9-6-4-5-7-10(9)21-14(15,16)17/h4-8,11-12,18H,1-3H3
InChIKeyZDNDJXAYOJUOKD-UHFFFAOYSA-N
MW306.28 g/mol
LogP3.06
Rot. Bonds5

About methyl 2-[hydroxy-[2-(trifluoromethoxy)phenyl]methyl]-3-methylbutanoate

methyl 2-[hydroxy-[2-(trifluoromethoxy)phenyl]methyl]-3-methylbutanoate (PubChem CID 62393861) has the molecular formula C14H17F3O4 and a molecular weight of 306.28 g/mol. Its IUPAC name is methyl 2-[hydroxy-[2-(trifluoromethoxy)phenyl]methyl]-3-methylbutanoate.

Molecular Properties

Compound Namemethyl 2-[hydroxy-[2-(trifluoromethoxy)phenyl]methyl]-3-methylbutanoate
PubChem CID62393861
Molecular FormulaC14H17F3O4
Molecular Weight306.28 g/mol
Exact Mass306.11
IUPAC Namemethyl 2-[hydroxy-[2-(trifluoromethoxy)phenyl]methyl]-3-methylbutanoate
SMILESCOC(=O)C(C(C)C)C(O)c1ccccc1OC(F)(F)F
InChIInChI=1S/C14H17F3O4/c1-8(2)11(13(19)20-3)12(18)9-6-4-5-7-10(9)21-14(15,16)17/h4-8,11-12,18H,1-3H3
InChIKeyZDNDJXAYOJUOKD-UHFFFAOYSA-N
XLogP3.06
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.28
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-[hydroxy-(2-methoxyphenyl)methyl]-3-methylbutanoate
CID 62393869
methyl 2-[[2-(difluoromethoxy)phenyl]-hydroxymethyl]-3-methylbutanoate
CID 62395965
methyl 3-methyl-2-[2-(trifluoromethoxy)phenyl]butanoate
CID 55071882
methyl 2-amino-2-[2-(trifluoromethoxy)phenyl]acetate
CID 60795431
methyl 2-[hydroxy-[3-(trifluoromethoxy)phenyl]methyl]-3-methylbutanoate
CID 107105204
4-hydroxy-2,3-dimethyl-4-[2-(trifluoromethoxy)phenyl]butanoic acid
CID 79413515
ethyl 2-fluoro-3-hydroxy-3-[2-(trifluoromethoxy)phenyl]propanoate
CID 79366819
2-amino-4-methyl-1-[2-(trifluoromethoxy)phenyl]pentan-1-ol
CID 62762382
methyl 2-[(4-fluoro-2-methylphenyl)-hydroxymethyl]-3-methylbutanoate
CID 62396569
methyl 2-amino-4-[2-(trifluoromethoxy)phenyl]hexanoate
CID 174512723
3,4-dihydroxy-4-[2-(trifluoromethoxy)phenyl]butanoic acid
CID 171878259
3-[2-(trifluoromethoxy)phenyl]butanamide
CID 50995485

Frequently Asked Questions

What is the IUPAC name of methyl 2-[hydroxy-[2-(trifluoromethoxy)phenyl]methyl]-3-methylbutanoate?
The IUPAC name of methyl 2-[hydroxy-[2-(trifluoromethoxy)phenyl]methyl]-3-methylbutanoate (CID 62393861) is methyl 2-[hydroxy-[2-(trifluoromethoxy)phenyl]methyl]-3-methylbutanoate.
What is the SMILES notation for methyl 2-[hydroxy-[2-(trifluoromethoxy)phenyl]methyl]-3-methylbutanoate?
The canonical SMILES for methyl 2-[hydroxy-[2-(trifluoromethoxy)phenyl]methyl]-3-methylbutanoate is COC(=O)C(C(C)C)C(O)c1ccccc1OC(F)(F)F.
What is the InChIKey of methyl 2-[hydroxy-[2-(trifluoromethoxy)phenyl]methyl]-3-methylbutanoate?
The InChIKey is ZDNDJXAYOJUOKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F3O4/c1-8(2)11(13(19)20-3)12(18)9-6-4-5-7-10(9)21-14(15,16)17/h4-8,11-12,18H,1-3H3.
What are the key properties of methyl 2-[hydroxy-[2-(trifluoromethoxy)phenyl]methyl]-3-methylbutanoate?
methyl 2-[hydroxy-[2-(trifluoromethoxy)phenyl]methyl]-3-methylbutanoate has a molecular weight of 306.28 g/mol, XLogP of 3.06, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[hydroxy-[2-(trifluoromethoxy)phenyl]methyl]-3-methylbutanoate is sourced from PubChem (CID 62393861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).