4-(2-carboxyethyl)-3,5-difluorobenzoic acid

C10H8F2O4 — CID 117331908

IUPAC4-(2-carboxyethyl)-3,5-difluorobenzoic acid
SMILESO=C(O)CCc1c(F)cc(C(=O)O)cc1F
InChIInChI=1S/C10H8F2O4/c11-7-3-5(10(15)16)4-8(12)6(7)1-2-9(13)14/h3-4H,1-2H2,(H,13,14)(H,15,16)
InChIKeyLJNDACASFZMWJZ-UHFFFAOYSA-N
MW230.17 g/mol
LogP1.68
Rot. Bonds4

About 4-(2-carboxyethyl)-3,5-difluorobenzoic acid

4-(2-carboxyethyl)-3,5-difluorobenzoic acid (PubChem CID 117331908) has the molecular formula C10H8F2O4 and a molecular weight of 230.17 g/mol. Its IUPAC name is 4-(2-carboxyethyl)-3,5-difluorobenzoic acid.

Molecular Properties

Compound Name4-(2-carboxyethyl)-3,5-difluorobenzoic acid
PubChem CID117331908
Molecular FormulaC10H8F2O4
Molecular Weight230.17 g/mol
Exact Mass230.04
IUPAC Name4-(2-carboxyethyl)-3,5-difluorobenzoic acid
SMILESO=C(O)CCc1c(F)cc(C(=O)O)cc1F
InChIInChI=1S/C10H8F2O4/c11-7-3-5(10(15)16)4-8(12)6(7)1-2-9(13)14/h3-4H,1-2H2,(H,13,14)(H,15,16)
InChIKeyLJNDACASFZMWJZ-UHFFFAOYSA-N
XLogP1.68
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.17
LogP ≤ 51.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-(2,4-difluoro-6-hydroxyphenyl)propanoic acid
CID 84776661
3,5-difluoro-4-prop-2-enylbenzoic acid
CID 13075320
3-(2,6-difluoro-4-prop-2-ynoxyphenyl)propanoic acid
CID 178006970
3-fluoro-4-(hydroxymethyl)-5-methylbenzoic acid
CID 176697364
4-(4-chloro-2,6-difluorophenyl)butanoic acid
CID 117341296
3-chloro-5-fluoro-4-(hydroxymethyl)benzoic acid
CID 130219313
3-chloro-4-ethyl-5-fluorobenzoic acid
CID 90066927
3,5-difluoro-4-sulfanylbenzoic acid
CID 63185525
3-(7-fluoro-6-hydroxy-2,3-dihydro-1,4-benzodioxin-5-yl)propanoic acid
CID 84703227
3-(3-bromo-2,6-difluorophenyl)propanoic acid
CID 83402647
3,5-difluoro-4-(3-fluoropropoxy)benzoic acid
CID 81105938
3-(2-carboxyethyl)-4,5-dimethylbenzoic acid
CID 117317911

Frequently Asked Questions

What is the IUPAC name of 4-(2-carboxyethyl)-3,5-difluorobenzoic acid?
The IUPAC name of 4-(2-carboxyethyl)-3,5-difluorobenzoic acid (CID 117331908) is 4-(2-carboxyethyl)-3,5-difluorobenzoic acid.
What is the SMILES notation for 4-(2-carboxyethyl)-3,5-difluorobenzoic acid?
The canonical SMILES for 4-(2-carboxyethyl)-3,5-difluorobenzoic acid is O=C(O)CCc1c(F)cc(C(=O)O)cc1F.
What is the InChIKey of 4-(2-carboxyethyl)-3,5-difluorobenzoic acid?
The InChIKey is LJNDACASFZMWJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8F2O4/c11-7-3-5(10(15)16)4-8(12)6(7)1-2-9(13)14/h3-4H,1-2H2,(H,13,14)(H,15,16).
What are the key properties of 4-(2-carboxyethyl)-3,5-difluorobenzoic acid?
4-(2-carboxyethyl)-3,5-difluorobenzoic acid has a molecular weight of 230.17 g/mol, XLogP of 1.68, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-carboxyethyl)-3,5-difluorobenzoic acid is sourced from PubChem (CID 117331908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).