3-[2-(difluoromethoxy)-5-(trifluoromethoxy)phenyl]propanoic acid

C11H9F5O4 — CID 134621137

IUPAC3-[2-(difluoromethoxy)-5-(trifluoromethoxy)phenyl]propanoic acid
SMILESO=C(O)CCc1cc(OC(F)(F)F)ccc1OC(F)F
InChIInChI=1S/C11H9F5O4/c12-10(13)19-8-3-2-7(20-11(14,15)16)5-6(8)1-4-9(17)18/h2-3,5,10H,1,4H2,(H,17,18)
InChIKeyZDWJGKIUIBGEPD-UHFFFAOYSA-N
MW300.18 g/mol
LogP3.20
Rot. Bonds6

About 3-[2-(difluoromethoxy)-5-(trifluoromethoxy)phenyl]propanoic acid

3-[2-(difluoromethoxy)-5-(trifluoromethoxy)phenyl]propanoic acid (PubChem CID 134621137) has the molecular formula C11H9F5O4 and a molecular weight of 300.18 g/mol. Its IUPAC name is 3-[2-(difluoromethoxy)-5-(trifluoromethoxy)phenyl]propanoic acid.

Molecular Properties

Compound Name3-[2-(difluoromethoxy)-5-(trifluoromethoxy)phenyl]propanoic acid
PubChem CID134621137
Molecular FormulaC11H9F5O4
Molecular Weight300.18 g/mol
Exact Mass300.04
IUPAC Name3-[2-(difluoromethoxy)-5-(trifluoromethoxy)phenyl]propanoic acid
SMILESO=C(O)CCc1cc(OC(F)(F)F)ccc1OC(F)F
InChIInChI=1S/C11H9F5O4/c12-10(13)19-8-3-2-7(20-11(14,15)16)5-6(8)1-4-9(17)18/h2-3,5,10H,1,4H2,(H,17,18)
InChIKeyZDWJGKIUIBGEPD-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

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Related Compounds

3-[2-(difluoromethoxy)-4-(trifluoromethoxy)phenyl]propanoic acid
CID 134621121
ethyl 3-[2-(difluoromethoxy)-5-(trifluoromethoxy)phenyl]propanoate
CID 134632352
2-[2-(difluoromethoxy)-4-(trifluoromethoxy)phenyl]acetic acid
CID 170998746
[2-(difluoromethoxy)-5-(trifluoromethoxy)phenyl]methanamine
CID 167715263
3-[2-(difluoromethoxy)-3-(trifluoromethoxy)phenyl]propanoic acid
CID 134621107
2-(difluoromethoxy)-5-(trifluoromethoxy)benzoyl chloride
CID 170997841
2-[2-cyano-3-(difluoromethoxy)-5-(trifluoromethoxy)phenyl]acetic acid
CID 119018536
3-(2-methoxy-5-propan-2-yloxyphenyl)propanoic acid
CID 82265548
ethyl 3-[2-methoxy-5-(trifluoromethoxy)phenyl]propanoate
CID 134632480
2-(bromomethyl)-4-(difluoromethoxy)-1-(trifluoromethoxy)benzene
CID 170997723
1-(difluoromethoxy)-2-fluoro-4-(trifluoromethoxy)benzene
CID 170836985
3-[2-[(4-fluorophenyl)methoxy]-5-[4-(trifluoromethoxy)phenyl]phenyl]propanoic acid
CID 67444349

Frequently Asked Questions

What is the IUPAC name of 3-[2-(difluoromethoxy)-5-(trifluoromethoxy)phenyl]propanoic acid?
The IUPAC name of 3-[2-(difluoromethoxy)-5-(trifluoromethoxy)phenyl]propanoic acid (CID 134621137) is 3-[2-(difluoromethoxy)-5-(trifluoromethoxy)phenyl]propanoic acid.
What is the SMILES notation for 3-[2-(difluoromethoxy)-5-(trifluoromethoxy)phenyl]propanoic acid?
The canonical SMILES for 3-[2-(difluoromethoxy)-5-(trifluoromethoxy)phenyl]propanoic acid is O=C(O)CCc1cc(OC(F)(F)F)ccc1OC(F)F.
What is the InChIKey of 3-[2-(difluoromethoxy)-5-(trifluoromethoxy)phenyl]propanoic acid?
The InChIKey is ZDWJGKIUIBGEPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9F5O4/c12-10(13)19-8-3-2-7(20-11(14,15)16)5-6(8)1-4-9(17)18/h2-3,5,10H,1,4H2,(H,17,18).
What are the key properties of 3-[2-(difluoromethoxy)-5-(trifluoromethoxy)phenyl]propanoic acid?
3-[2-(difluoromethoxy)-5-(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)-5-(trifluoromethoxy)phenyl]propanoic acid is sourced from PubChem (CID 134621137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).