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

C11H10F2O4 — CID 117361861

IUPAC4-(3-carboxypropyl)-2,5-difluorobenzoic acid
SMILESO=C(O)CCCc1cc(F)c(C(=O)O)cc1F
InChIInChI=1S/C11H10F2O4/c12-8-5-7(11(16)17)9(13)4-6(8)2-1-3-10(14)15/h4-5H,1-3H2,(H,14,15)(H,16,17)
InChIKeyKDOJMNAAWUCNAB-UHFFFAOYSA-N
MW244.19 g/mol
LogP2.07
Rot. Bonds5

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

4-(3-carboxypropyl)-2,5-difluorobenzoic acid (PubChem CID 117361861) has the molecular formula C11H10F2O4 and a molecular weight of 244.19 g/mol. Its IUPAC name is 4-(3-carboxypropyl)-2,5-difluorobenzoic acid.

Molecular Properties

Compound Name4-(3-carboxypropyl)-2,5-difluorobenzoic acid
PubChem CID117361861
Molecular FormulaC11H10F2O4
Molecular Weight244.19 g/mol
Exact Mass244.05
IUPAC Name4-(3-carboxypropyl)-2,5-difluorobenzoic acid
SMILESO=C(O)CCCc1cc(F)c(C(=O)O)cc1F
InChIInChI=1S/C11H10F2O4/c12-8-5-7(11(16)17)9(13)4-6(8)2-1-3-10(14)15/h4-5H,1-3H2,(H,14,15)(H,16,17)
InChIKeyKDOJMNAAWUCNAB-UHFFFAOYSA-N
XLogP2.07
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.19
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

5-(3-carboxypropyl)-2-fluoro-4-methylbenzoic acid
CID 117352745
4-(7-fluoro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)butanoic acid
CID 117388535
4-(2-fluoro-4-hydroxyphenyl)butanoic acid
CID 83699430
4-(4-bromo-5-chloro-2-fluorophenyl)butanoic acid
CID 105399208
4-(2-fluoro-5-methylphenyl)butanoic acid
CID 83698985
5-(2-carboxyethyl)-2-fluoro-4-methylbenzoic acid
CID 117324857
4-(2-fluoro-4-methyl-5-methylsulfanylphenyl)butanoic acid
CID 117357987
5-fluorobenzene-1,2,4-tricarboxylic acid
CID 139956779
4-(5-bromo-4-fluoro-2-hydroxyphenyl)butanoic acid
CID 83904474
2,5-difluoro-4-[(1-hydroxycyclopropyl)methyl]benzoic acid
CID 117328274
4-[2-fluoro-4-(methoxymethyl)phenyl]butanoic acid
CID 117325374
5-(bromomethyl)-2,4-difluorobenzoic acid
CID 66524399

Frequently Asked Questions

What is the IUPAC name of 4-(3-carboxypropyl)-2,5-difluorobenzoic acid?
The IUPAC name of 4-(3-carboxypropyl)-2,5-difluorobenzoic acid (CID 117361861) is 4-(3-carboxypropyl)-2,5-difluorobenzoic acid.
What is the SMILES notation for 4-(3-carboxypropyl)-2,5-difluorobenzoic acid?
The canonical SMILES for 4-(3-carboxypropyl)-2,5-difluorobenzoic acid is O=C(O)CCCc1cc(F)c(C(=O)O)cc1F.
What is the InChIKey of 4-(3-carboxypropyl)-2,5-difluorobenzoic acid?
The InChIKey is KDOJMNAAWUCNAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10F2O4/c12-8-5-7(11(16)17)9(13)4-6(8)2-1-3-10(14)15/h4-5H,1-3H2,(H,14,15)(H,16,17).
What are the key properties of 4-(3-carboxypropyl)-2,5-difluorobenzoic acid?
4-(3-carboxypropyl)-2,5-difluorobenzoic acid has a molecular weight of 244.19 g/mol, XLogP of 2.07, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-carboxypropyl)-2,5-difluorobenzoic acid is sourced from PubChem (CID 117361861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).