3-[2-(difluoromethoxy)-4-(trifluoromethoxy)phenyl]propanoic acid

C11H9F5O4 — CID 134621121

IUPAC3-[2-(difluoromethoxy)-4-(trifluoromethoxy)phenyl]propanoic acid
SMILESO=C(O)CCc1ccc(OC(F)(F)F)cc1OC(F)F
InChIInChI=1S/C11H9F5O4/c12-10(13)19-8-5-7(20-11(14,15)16)3-1-6(8)2-4-9(17)18/h1,3,5,10H,2,4H2,(H,17,18)
InChIKeyCMXWOFIJCKAZAN-UHFFFAOYSA-N
MW300.18 g/mol
LogP3.20
Rot. Bonds6

About 3-[2-(difluoromethoxy)-4-(trifluoromethoxy)phenyl]propanoic acid

3-[2-(difluoromethoxy)-4-(trifluoromethoxy)phenyl]propanoic acid (PubChem CID 134621121) has the molecular formula C11H9F5O4 and a molecular weight of 300.18 g/mol. Its IUPAC name is 3-[2-(difluoromethoxy)-4-(trifluoromethoxy)phenyl]propanoic acid.

Molecular Properties

Compound Name3-[2-(difluoromethoxy)-4-(trifluoromethoxy)phenyl]propanoic acid
PubChem CID134621121
Molecular FormulaC11H9F5O4
Molecular Weight300.18 g/mol
Exact Mass300.04
IUPAC Name3-[2-(difluoromethoxy)-4-(trifluoromethoxy)phenyl]propanoic acid
SMILESO=C(O)CCc1ccc(OC(F)(F)F)cc1OC(F)F
InChIInChI=1S/C11H9F5O4/c12-10(13)19-8-5-7(20-11(14,15)16)3-1-6(8)2-4-9(17)18/h1,3,5,10H,2,4H2,(H,17,18)
InChIKeyCMXWOFIJCKAZAN-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)-5-(trifluoromethoxy)phenyl]propanoic acid
CID 134621137
2-[2-(difluoromethoxy)-4-(trifluoromethoxy)phenyl]acetic acid
CID 170998746
3-[2-(difluoromethoxy)-3-(trifluoromethoxy)phenyl]propanoic acid
CID 134621107
3-[4-[(E)-2-carboxyethenyl]-2-(difluoromethoxy)phenyl]propanoic acid
CID 118823723
ethyl 3-[2-(difluoromethoxy)-5-(trifluoromethoxy)phenyl]propanoate
CID 134632352
3-[4-(difluoromethoxy)-2-formylphenyl]propanoic acid
CID 118829937
1-[2-(difluoromethoxy)-4-(trifluoromethoxy)phenyl]propan-1-one
CID 118808993
2-chloro-1-[2-(difluoromethoxy)-4-(trifluoromethoxy)phenyl]ethanone
CID 170997940
2-[2-cyano-3-(difluoromethoxy)-5-(trifluoromethoxy)phenyl]acetic acid
CID 119018536
2-(difluoromethoxy)-5-(trifluoromethoxy)benzoyl chloride
CID 170997841
2-(difluoromethoxy)-4-(trifluoromethoxy)aniline
CID 134617226
[2-(difluoromethoxy)-5-(trifluoromethoxy)phenyl]methanamine
CID 167715263

Frequently Asked Questions

What is the IUPAC name of 3-[2-(difluoromethoxy)-4-(trifluoromethoxy)phenyl]propanoic acid?
The IUPAC name of 3-[2-(difluoromethoxy)-4-(trifluoromethoxy)phenyl]propanoic acid (CID 134621121) is 3-[2-(difluoromethoxy)-4-(trifluoromethoxy)phenyl]propanoic acid.
What is the SMILES notation for 3-[2-(difluoromethoxy)-4-(trifluoromethoxy)phenyl]propanoic acid?
The canonical SMILES for 3-[2-(difluoromethoxy)-4-(trifluoromethoxy)phenyl]propanoic acid is O=C(O)CCc1ccc(OC(F)(F)F)cc1OC(F)F.
What is the InChIKey of 3-[2-(difluoromethoxy)-4-(trifluoromethoxy)phenyl]propanoic acid?
The InChIKey is CMXWOFIJCKAZAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9F5O4/c12-10(13)19-8-5-7(20-11(14,15)16)3-1-6(8)2-4-9(17)18/h1,3,5,10H,2,4H2,(H,17,18).
What are the key properties of 3-[2-(difluoromethoxy)-4-(trifluoromethoxy)phenyl]propanoic acid?
3-[2-(difluoromethoxy)-4-(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)-4-(trifluoromethoxy)phenyl]propanoic acid is sourced from PubChem (CID 134621121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).