3-[2-(difluoromethoxy)-3-(trifluoromethoxy)phenyl]propanoic acid

C11H9F5O4 — CID 134621107

IUPAC3-[2-(difluoromethoxy)-3-(trifluoromethoxy)phenyl]propanoic acid
SMILESO=C(O)CCc1cccc(OC(F)(F)F)c1OC(F)F
InChIInChI=1S/C11H9F5O4/c12-10(13)19-9-6(4-5-8(17)18)2-1-3-7(9)20-11(14,15)16/h1-3,10H,4-5H2,(H,17,18)
InChIKeyXXHSYVGFRIKFHE-UHFFFAOYSA-N
MW300.18 g/mol
LogP3.20
Rot. Bonds6

About 3-[2-(difluoromethoxy)-3-(trifluoromethoxy)phenyl]propanoic acid

3-[2-(difluoromethoxy)-3-(trifluoromethoxy)phenyl]propanoic acid (PubChem CID 134621107) has the molecular formula C11H9F5O4 and a molecular weight of 300.18 g/mol. Its IUPAC name is 3-[2-(difluoromethoxy)-3-(trifluoromethoxy)phenyl]propanoic acid.

Molecular Properties

Compound Name3-[2-(difluoromethoxy)-3-(trifluoromethoxy)phenyl]propanoic acid
PubChem CID134621107
Molecular FormulaC11H9F5O4
Molecular Weight300.18 g/mol
Exact Mass300.04
IUPAC Name3-[2-(difluoromethoxy)-3-(trifluoromethoxy)phenyl]propanoic acid
SMILESO=C(O)CCc1cccc(OC(F)(F)F)c1OC(F)F
InChIInChI=1S/C11H9F5O4/c12-10(13)19-9-6(4-5-8(17)18)2-1-3-7(9)20-11(14,15)16/h1-3,10H,4-5H2,(H,17,18)
InChIKeyXXHSYVGFRIKFHE-UHFFFAOYSA-N
XLogP3.20
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.18
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3-[2-(difluoromethoxy)-3-(trifluoromethoxy)phenyl]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

3-[2-(difluoromethoxy)-5-(trifluoromethoxy)phenyl]propanoic acid
CID 134621137
3-[2-(difluoromethoxy)-4-(trifluoromethoxy)phenyl]propanoic acid
CID 134621121
2-chloro-1-[2-(difluoromethoxy)-3-(trifluoromethoxy)phenyl]propan-1-one
CID 134619492
1-chloro-2-(difluoromethoxy)-3-(trifluoromethoxy)benzene
CID 134625765
1,5-bis[2-(trifluoromethoxy)phenyl]pentan-3-one
CID 174483817
3-[3-ethoxycarbonyl-2-(trifluoromethoxy)phenyl]propanoic acid
CID 134640979
ethyl 3-[2-methoxy-3-(trifluoromethoxy)phenyl]propanoate
CID 134632476
3-bromo-1-[2-(difluoromethoxy)-6-(trifluoromethoxy)phenyl]propan-1-one
CID 134625148
3-(difluoromethoxy)-2-(trifluoromethoxy)phenol
CID 134622354
2-[8-(trifluoromethoxy)naphthalen-1-yl]acetic acid
CID 118819095
3-[3-(difluoromethoxy)-2-pyridinyl]propanoic acid
CID 175050735
3-[methyl-[3-[2-(trifluoromethoxy)phenyl]propanoyl]amino]propanoic acid
CID 119233204

Frequently Asked Questions

What is the IUPAC name of 3-[2-(difluoromethoxy)-3-(trifluoromethoxy)phenyl]propanoic acid?
The IUPAC name of 3-[2-(difluoromethoxy)-3-(trifluoromethoxy)phenyl]propanoic acid (CID 134621107) is 3-[2-(difluoromethoxy)-3-(trifluoromethoxy)phenyl]propanoic acid.
What is the SMILES notation for 3-[2-(difluoromethoxy)-3-(trifluoromethoxy)phenyl]propanoic acid?
The canonical SMILES for 3-[2-(difluoromethoxy)-3-(trifluoromethoxy)phenyl]propanoic acid is O=C(O)CCc1cccc(OC(F)(F)F)c1OC(F)F.
What is the InChIKey of 3-[2-(difluoromethoxy)-3-(trifluoromethoxy)phenyl]propanoic acid?
The InChIKey is XXHSYVGFRIKFHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9F5O4/c12-10(13)19-9-6(4-5-8(17)18)2-1-3-7(9)20-11(14,15)16/h1-3,10H,4-5H2,(H,17,18).
What are the key properties of 3-[2-(difluoromethoxy)-3-(trifluoromethoxy)phenyl]propanoic acid?
3-[2-(difluoromethoxy)-3-(trifluoromethoxy)phenyl]propanoic acid has a molecular weight of 300.18 g/mol, XLogP of 3.20, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(difluoromethoxy)-3-(trifluoromethoxy)phenyl]propanoic acid is sourced from PubChem (CID 134621107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).