3,3,3-trifluoro-2-(phenylmethoxymethyl)propanoic acid

C11H11F3O3 — CID 23113141

IUPAC3,3,3-trifluoro-2-(phenylmethoxymethyl)propanoic acid
SMILESO=C(O)C(COCc1ccccc1)C(F)(F)F
InChIInChI=1S/C11H11F3O3/c12-11(13,14)9(10(15)16)7-17-6-8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H,15,16)
InChIKeyJQEQUSIMHPTTQQ-UHFFFAOYSA-N
MW248.20 g/mol
LogP2.47
Rot. Bonds5

About 3,3,3-trifluoro-2-(phenylmethoxymethyl)propanoic acid

3,3,3-trifluoro-2-(phenylmethoxymethyl)propanoic acid (PubChem CID 23113141) has the molecular formula C11H11F3O3 and a molecular weight of 248.20 g/mol. Its IUPAC name is 3,3,3-trifluoro-2-(phenylmethoxymethyl)propanoic acid.

Molecular Properties

Compound Name3,3,3-trifluoro-2-(phenylmethoxymethyl)propanoic acid
PubChem CID23113141
Molecular FormulaC11H11F3O3
Molecular Weight248.20 g/mol
Exact Mass248.07
IUPAC Name3,3,3-trifluoro-2-(phenylmethoxymethyl)propanoic acid
SMILESO=C(O)C(COCc1ccccc1)C(F)(F)F
InChIInChI=1S/C11H11F3O3/c12-11(13,14)9(10(15)16)7-17-6-8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H,15,16)
InChIKeyJQEQUSIMHPTTQQ-UHFFFAOYSA-N
XLogP2.47
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.20
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 3,3,3-trifluoro-2-(phenylmethoxymethyl)propanoic acid 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

(2S)-2-benzyl-3,3,3-trifluoropropanoic acid
CID 101484262
3-phenylmethoxy-2-(trifluoromethylsulfonyloxy)propanoic acid
CID 174204150
2-tert-butyl-4-hydroxy-5-phenylmethoxypentanoic acid
CID 83139665
2-fluoro-2-(phenylmethoxymethyl)propanedioic acid
CID 67878922
(1-carboxy-2-phenylmethoxyethyl)azanide;platinum(2+)
CID 20617400
2-(hydroxymethyl)-3-phenylmethoxypropanoic acid
CID 151037448
(2S,3S)-2-benzyl-3-hydroxy-4-phenylmethoxybutanoic acid
CID 10566133
3-fluoro-3-methyl-1-phenylmethoxybutan-2-ol
CID 14003288
2,3-dimethyl-4-phenylmethoxybutanoic acid
CID 85340536
3-amino-4-phenylmethoxybutan-2-one
CID 3355727
2-(ethoxymethyl)-3,3,3-trifluoropropanoic acid
CID 23113136
2-phenylmethoxyethane-1,1-diol
CID 59866645

Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-2-(phenylmethoxymethyl)propanoic acid?
The IUPAC name of 3,3,3-trifluoro-2-(phenylmethoxymethyl)propanoic acid (CID 23113141) is 3,3,3-trifluoro-2-(phenylmethoxymethyl)propanoic acid.
What is the SMILES notation for 3,3,3-trifluoro-2-(phenylmethoxymethyl)propanoic acid?
The canonical SMILES for 3,3,3-trifluoro-2-(phenylmethoxymethyl)propanoic acid is O=C(O)C(COCc1ccccc1)C(F)(F)F.
What is the InChIKey of 3,3,3-trifluoro-2-(phenylmethoxymethyl)propanoic acid?
The InChIKey is JQEQUSIMHPTTQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11F3O3/c12-11(13,14)9(10(15)16)7-17-6-8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H,15,16).
What are the key properties of 3,3,3-trifluoro-2-(phenylmethoxymethyl)propanoic acid?
3,3,3-trifluoro-2-(phenylmethoxymethyl)propanoic acid has a molecular weight of 248.20 g/mol, XLogP of 2.47, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-2-(phenylmethoxymethyl)propanoic acid is sourced from PubChem (CID 23113141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).