4-(4-chloro-1,2-dihydroxybutyl)-2,5-difluorobenzoic acid

C11H11ClF2O4 — CID 171894377

IUPAC4-(4-chloro-1,2-dihydroxybutyl)-2,5-difluorobenzoic acid
SMILESO=C(O)c1cc(F)c(C(O)C(O)CCCl)cc1F
InChIInChI=1S/C11H11ClF2O4/c12-2-1-9(15)10(16)5-3-8(14)6(11(17)18)4-7(5)13/h3-4,9-10,15-16H,1-2H2,(H,17,18)
InChIKeyHKRXOUNRFHJTIH-UHFFFAOYSA-N
MW280.65 g/mol
LogP1.69
Rot. Bonds5

About 4-(4-chloro-1,2-dihydroxybutyl)-2,5-difluorobenzoic acid

4-(4-chloro-1,2-dihydroxybutyl)-2,5-difluorobenzoic acid (PubChem CID 171894377) has the molecular formula C11H11ClF2O4 and a molecular weight of 280.65 g/mol. Its IUPAC name is 4-(4-chloro-1,2-dihydroxybutyl)-2,5-difluorobenzoic acid.

Molecular Properties

Compound Name4-(4-chloro-1,2-dihydroxybutyl)-2,5-difluorobenzoic acid
PubChem CID171894377
Molecular FormulaC11H11ClF2O4
Molecular Weight280.65 g/mol
Exact Mass280.03
IUPAC Name4-(4-chloro-1,2-dihydroxybutyl)-2,5-difluorobenzoic acid
SMILESO=C(O)c1cc(F)c(C(O)C(O)CCCl)cc1F
InChIInChI=1S/C11H11ClF2O4/c12-2-1-9(15)10(16)5-3-8(14)6(11(17)18)4-7(5)13/h3-4,9-10,15-16H,1-2H2,(H,17,18)
InChIKeyHKRXOUNRFHJTIH-UHFFFAOYSA-N
XLogP1.69
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.65
LogP ≤ 51.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

4-(4-acetamido-1,2-dihydroxybutyl)-2,5-difluorobenzoic acid
CID 171883626
4-(3-acetylsulfanyl-1,2-dihydroxypropyl)-2,5-difluorobenzoic acid
CID 170822511
4-(3-acetamido-1,2-dihydroxypropyl)-2,5-difluorobenzoic acid
CID 170830635
4-(4-chloro-1,2-dihydroxybutyl)-3,5-difluorobenzoic acid
CID 171894378
4-(4-ethoxy-1,2-dihydroxy-4-oxobutyl)-2,5-difluorobenzoic acid
CID 171897959
4-(3-amino-1,2-dihydroxypropyl)-2-chloro-5-fluorobenzoic acid
CID 170828597
3-(4-chloro-1,2-dihydroxybutyl)-2,6-difluorobenzoic acid
CID 171894379
2-(3-bromo-1,2-dihydroxypropyl)-4,5-difluorobenzoic acid
CID 171860563
3-(4-chloro-1,2-dihydroxybutyl)pyridine-4-carboxylic acid
CID 171893897
2-(4-chloro-1,2-dihydroxybutyl)-4-nitrobenzoic acid
CID 171894716
methyl 3-(4-chloro-1,2-dihydroxybutyl)-4-fluorobenzoate
CID 171894350
4-(1-aminoethyl)-2,5-difluorobenzoic acid
CID 117289743

Frequently Asked Questions

What is the IUPAC name of 4-(4-chloro-1,2-dihydroxybutyl)-2,5-difluorobenzoic acid?
The IUPAC name of 4-(4-chloro-1,2-dihydroxybutyl)-2,5-difluorobenzoic acid (CID 171894377) is 4-(4-chloro-1,2-dihydroxybutyl)-2,5-difluorobenzoic acid.
What is the SMILES notation for 4-(4-chloro-1,2-dihydroxybutyl)-2,5-difluorobenzoic acid?
The canonical SMILES for 4-(4-chloro-1,2-dihydroxybutyl)-2,5-difluorobenzoic acid is O=C(O)c1cc(F)c(C(O)C(O)CCCl)cc1F.
What is the InChIKey of 4-(4-chloro-1,2-dihydroxybutyl)-2,5-difluorobenzoic acid?
The InChIKey is HKRXOUNRFHJTIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClF2O4/c12-2-1-9(15)10(16)5-3-8(14)6(11(17)18)4-7(5)13/h3-4,9-10,15-16H,1-2H2,(H,17,18).
What are the key properties of 4-(4-chloro-1,2-dihydroxybutyl)-2,5-difluorobenzoic acid?
4-(4-chloro-1,2-dihydroxybutyl)-2,5-difluorobenzoic acid has a molecular weight of 280.65 g/mol, XLogP of 1.69, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chloro-1,2-dihydroxybutyl)-2,5-difluorobenzoic acid is sourced from PubChem (CID 171894377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).