3-[4-(2,2,2-trifluoroethoxy)phenyl]pentanedioic acid

C13H13F3O5 — CID 21068680

IUPAC3-[4-(2,2,2-trifluoroethoxy)phenyl]pentanedioic acid
SMILESO=C(O)CC(CC(=O)O)c1ccc(OCC(F)(F)F)cc1
InChIInChI=1S/C13H13F3O5/c14-13(15,16)7-21-10-3-1-8(2-4-10)9(5-11(17)18)6-12(19)20/h1-4,9H,5-7H2,(H,17,18)(H,19,20)
InChIKeyYXTPGCOHPGRCEG-UHFFFAOYSA-N
MW306.24 g/mol
LogP2.66
Rot. Bonds7

About 3-[4-(2,2,2-trifluoroethoxy)phenyl]pentanedioic acid

3-[4-(2,2,2-trifluoroethoxy)phenyl]pentanedioic acid (PubChem CID 21068680) has the molecular formula C13H13F3O5 and a molecular weight of 306.24 g/mol. Its IUPAC name is 3-[4-(2,2,2-trifluoroethoxy)phenyl]pentanedioic acid.

Molecular Properties

Compound Name3-[4-(2,2,2-trifluoroethoxy)phenyl]pentanedioic acid
PubChem CID21068680
Molecular FormulaC13H13F3O5
Molecular Weight306.24 g/mol
Exact Mass306.07
IUPAC Name3-[4-(2,2,2-trifluoroethoxy)phenyl]pentanedioic acid
SMILESO=C(O)CC(CC(=O)O)c1ccc(OCC(F)(F)F)cc1
InChIInChI=1S/C13H13F3O5/c14-13(15,16)7-21-10-3-1-8(2-4-10)9(5-11(17)18)6-12(19)20/h1-4,9H,5-7H2,(H,17,18)(H,19,20)
InChIKeyYXTPGCOHPGRCEG-UHFFFAOYSA-N
XLogP2.66
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.24
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 3-[4-(2,2,2-trifluoroethoxy)phenyl]pentanedioic 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

Benzeneacetic acid, 4-ethoxy-
CID 78631
3-(p-Methoxyphenyl)propionic acid
CID 95750
3-(4-Benzyloxyphenyl)propionic acid
CID 561372
4-(4-Methoxyphenyl)butyric acid
CID 78280
p-Methoxyphenylpropionic acid
CID 257576
Acetic acid, (p-butoxyphenyl)-
CID 78304
4-Benzyloxyphenylacetic acid
CID 81033
3-(4-Propoxyphenyl)propanoic acid
CID 2255935
2-(4-Phenoxyphenyl)propanoic acid
CID 527817
2-(4-Ethoxyphenyl)-2-methylpropanoic acid
CID 11218028
2-[(1S)-5-{3-[4-(trifluoromethyl)phenoxy]propoxy}-2,3-dihydro-1H-inden-1-yl]acetic acid
CID 16110419
3-[4-(2-Ethylbutoxy)phenyl]-3-phenylpropanoic acid
CID 16738034

Frequently Asked Questions

What is the IUPAC name of 3-[4-(2,2,2-trifluoroethoxy)phenyl]pentanedioic acid?
The IUPAC name of 3-[4-(2,2,2-trifluoroethoxy)phenyl]pentanedioic acid (CID 21068680) is 3-[4-(2,2,2-trifluoroethoxy)phenyl]pentanedioic acid.
What is the SMILES notation for 3-[4-(2,2,2-trifluoroethoxy)phenyl]pentanedioic acid?
The canonical SMILES for 3-[4-(2,2,2-trifluoroethoxy)phenyl]pentanedioic acid is O=C(O)CC(CC(=O)O)c1ccc(OCC(F)(F)F)cc1.
What is the InChIKey of 3-[4-(2,2,2-trifluoroethoxy)phenyl]pentanedioic acid?
The InChIKey is YXTPGCOHPGRCEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F3O5/c14-13(15,16)7-21-10-3-1-8(2-4-10)9(5-11(17)18)6-12(19)20/h1-4,9H,5-7H2,(H,17,18)(H,19,20).
What are the key properties of 3-[4-(2,2,2-trifluoroethoxy)phenyl]pentanedioic acid?
3-[4-(2,2,2-trifluoroethoxy)phenyl]pentanedioic acid has a molecular weight of 306.24 g/mol, XLogP of 2.66, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2,2,2-trifluoroethoxy)phenyl]pentanedioic acid is sourced from PubChem (CID 21068680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).