methyl 4,4,4-trifluoro-3-(3-hydroxyphenyl)butanoate

C11H11F3O3 — CID 71018559

IUPACmethyl 4,4,4-trifluoro-3-(3-hydroxyphenyl)butanoate
SMILESCOC(=O)CC(c1cccc(O)c1)C(F)(F)F
InChIInChI=1S/C11H11F3O3/c1-17-10(16)6-9(11(12,13)14)7-3-2-4-8(15)5-7/h2-5,9,15H,6H2,1H3
InChIKeyBVGRPNSBTLTLHA-UHFFFAOYSA-N
MW248.20 g/mol
LogP2.60
Rot. Bonds3

About methyl 4,4,4-trifluoro-3-(3-hydroxyphenyl)butanoate

methyl 4,4,4-trifluoro-3-(3-hydroxyphenyl)butanoate (PubChem CID 71018559) has the molecular formula C11H11F3O3 and a molecular weight of 248.20 g/mol. Its IUPAC name is methyl 4,4,4-trifluoro-3-(3-hydroxyphenyl)butanoate.

Molecular Properties

Compound Namemethyl 4,4,4-trifluoro-3-(3-hydroxyphenyl)butanoate
PubChem CID71018559
Molecular FormulaC11H11F3O3
Molecular Weight248.20 g/mol
Exact Mass248.07
IUPAC Namemethyl 4,4,4-trifluoro-3-(3-hydroxyphenyl)butanoate
SMILESCOC(=O)CC(c1cccc(O)c1)C(F)(F)F
InChIInChI=1S/C11H11F3O3/c1-17-10(16)6-9(11(12,13)14)7-3-2-4-8(15)5-7/h2-5,9,15H,6H2,1H3
InChIKeyBVGRPNSBTLTLHA-UHFFFAOYSA-N
XLogP2.60
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.20
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze methyl 4,4,4-trifluoro-3-(3-hydroxyphenyl)butanoate 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 4-amino-4-methyl-3-(3-methylphenyl)pentanoate
CID 66089772
methyl 4,4-difluoro-3-phenyl-4-trimethylsilylbutanoate
CID 122229851
methyl (3S)-3-(3-hydroxyphenyl)-3-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)propanoate
CID 96557762
(4S)-5,5,5-trifluoro-4-(3-phenylphenyl)pentan-2-one
CID 166443210
methyl (3R)-3-amino-3-[3-(trifluoromethyl)phenyl]propanoate
CID 29059445
methyl (3R)-3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)-3-(3-hydroxyphenyl)propanoate
CID 97423901
methyl 4,4,4-trifluoro-3-[4-[[4-(1,1,1-trifluoro-4-methoxybutan-2-yl)phenyl]disulfanyl]phenyl]butanoate
CID 169246514
3-(3-hydroxyphenyl)-3-methoxypropanoic acid
CID 83831133
methyl 3-[3-(difluoromethyl)phenyl]-3-(methylamino)propanoate
CID 115529790
methyl (3S)-3-[3-hydroxy-6-(methoxymethyl)-4-oxopyran-2-yl]-3-(3-hydroxyphenyl)propanoate
CID 97423688
ethyl (3R)-3-amino-3-(3-hydroxyphenyl)propanoate
CID 686204
methyl 2-fluoro-3-hydroxy-3-(3-hydroxyphenyl)propanoate
CID 105467363

Frequently Asked Questions

What is the IUPAC name of methyl 4,4,4-trifluoro-3-(3-hydroxyphenyl)butanoate?
The IUPAC name of methyl 4,4,4-trifluoro-3-(3-hydroxyphenyl)butanoate (CID 71018559) is methyl 4,4,4-trifluoro-3-(3-hydroxyphenyl)butanoate.
What is the SMILES notation for methyl 4,4,4-trifluoro-3-(3-hydroxyphenyl)butanoate?
The canonical SMILES for methyl 4,4,4-trifluoro-3-(3-hydroxyphenyl)butanoate is COC(=O)CC(c1cccc(O)c1)C(F)(F)F.
What is the InChIKey of methyl 4,4,4-trifluoro-3-(3-hydroxyphenyl)butanoate?
The InChIKey is BVGRPNSBTLTLHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11F3O3/c1-17-10(16)6-9(11(12,13)14)7-3-2-4-8(15)5-7/h2-5,9,15H,6H2,1H3.
What are the key properties of methyl 4,4,4-trifluoro-3-(3-hydroxyphenyl)butanoate?
methyl 4,4,4-trifluoro-3-(3-hydroxyphenyl)butanoate has a molecular weight of 248.20 g/mol, XLogP of 2.60, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4,4,4-trifluoro-3-(3-hydroxyphenyl)butanoate is sourced from PubChem (CID 71018559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).