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

C14H17F3O4 — CID 107105204

IUPACmethyl 2-[hydroxy-[3-(trifluoromethoxy)phenyl]methyl]-3-methylbutanoate
SMILESCOC(=O)C(C(C)C)C(O)c1cccc(OC(F)(F)F)c1
InChIInChI=1S/C14H17F3O4/c1-8(2)11(13(19)20-3)12(18)9-5-4-6-10(7-9)21-14(15,16)17/h4-8,11-12,18H,1-3H3
InChIKeyKONWURNPKBFPJT-UHFFFAOYSA-N
MW306.28 g/mol
LogP3.06
Rot. Bonds5

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

methyl 2-[hydroxy-[3-(trifluoromethoxy)phenyl]methyl]-3-methylbutanoate (PubChem CID 107105204) has the molecular formula C14H17F3O4 and a molecular weight of 306.28 g/mol. Its IUPAC name is methyl 2-[hydroxy-[3-(trifluoromethoxy)phenyl]methyl]-3-methylbutanoate.

Molecular Properties

Compound Namemethyl 2-[hydroxy-[3-(trifluoromethoxy)phenyl]methyl]-3-methylbutanoate
PubChem CID107105204
Molecular FormulaC14H17F3O4
Molecular Weight306.28 g/mol
Exact Mass306.11
IUPAC Namemethyl 2-[hydroxy-[3-(trifluoromethoxy)phenyl]methyl]-3-methylbutanoate
SMILESCOC(=O)C(C(C)C)C(O)c1cccc(OC(F)(F)F)c1
InChIInChI=1S/C14H17F3O4/c1-8(2)11(13(19)20-3)12(18)9-5-4-6-10(7-9)21-14(15,16)17/h4-8,11-12,18H,1-3H3
InChIKeyKONWURNPKBFPJT-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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 2-[hydroxy-(3-methoxyphenyl)methyl]-3-methylbutanoate
CID 62394027
methyl 2-[hydroxy-(3-propan-2-yloxyphenyl)methyl]-3-methylbutanoate
CID 62396964
2-amino-3-hydroxy-3-[3-(trifluoromethoxy)phenyl]propanoic acid
CID 107104802
methyl 2-[hydroxy-[2-(trifluoromethoxy)phenyl]methyl]-3-methylbutanoate
CID 62393861
ethyl 2-amino-3-hydroxy-3-[3-(trifluoromethoxy)phenyl]propanoate
CID 107104801
1-amino-1-[3-(trifluoromethoxy)phenyl]propan-2-one
CID 138110122
(2R)-2-[3-(trifluoromethoxy)phenyl]propanoic acid
CID 175718270
(1S,2R)-1-amino-3-methyl-1-[3-(trifluoromethoxy)phenyl]butan-2-ol;hydrochloride
CID 171161785
(1S,2R)-1-amino-1-[3-(trifluoromethoxy)phenyl]propan-2-ol;hydrochloride
CID 171161777
3,4-dihydroxy-4-[3-(trifluoromethoxy)phenyl]butanoic acid
CID 171878263
3-(methylamino)-1-[3-(trifluoromethoxy)phenyl]propane-1,2-diol
CID 171858529
(2R)-2-hydroxy-2-[3-(trifluoromethoxy)phenyl]acetic acid
CID 96874577

Frequently Asked Questions

What is the IUPAC name of methyl 2-[hydroxy-[3-(trifluoromethoxy)phenyl]methyl]-3-methylbutanoate?
The IUPAC name of methyl 2-[hydroxy-[3-(trifluoromethoxy)phenyl]methyl]-3-methylbutanoate (CID 107105204) is methyl 2-[hydroxy-[3-(trifluoromethoxy)phenyl]methyl]-3-methylbutanoate.
What is the SMILES notation for methyl 2-[hydroxy-[3-(trifluoromethoxy)phenyl]methyl]-3-methylbutanoate?
The canonical SMILES for methyl 2-[hydroxy-[3-(trifluoromethoxy)phenyl]methyl]-3-methylbutanoate is COC(=O)C(C(C)C)C(O)c1cccc(OC(F)(F)F)c1.
What is the InChIKey of methyl 2-[hydroxy-[3-(trifluoromethoxy)phenyl]methyl]-3-methylbutanoate?
The InChIKey is KONWURNPKBFPJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F3O4/c1-8(2)11(13(19)20-3)12(18)9-5-4-6-10(7-9)21-14(15,16)17/h4-8,11-12,18H,1-3H3.
What are the key properties of methyl 2-[hydroxy-[3-(trifluoromethoxy)phenyl]methyl]-3-methylbutanoate?
methyl 2-[hydroxy-[3-(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-[3-(trifluoromethoxy)phenyl]methyl]-3-methylbutanoate is sourced from PubChem (CID 107105204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).