3-(4-chloro-1,2-dihydroxybutyl)-2,6-difluorobenzoic acid

C11H11ClF2O4 — CID 171894379

IUPAC3-(4-chloro-1,2-dihydroxybutyl)-2,6-difluorobenzoic acid
SMILESO=C(O)c1c(F)ccc(C(O)C(O)CCCl)c1F
InChIInChI=1S/C11H11ClF2O4/c12-4-3-7(15)10(16)5-1-2-6(13)8(9(5)14)11(17)18/h1-2,7,10,15-16H,3-4H2,(H,17,18)
InChIKeyGRGMPIXIPPBNSG-UHFFFAOYSA-N
MW280.65 g/mol
LogP1.69
Rot. Bonds5

About 3-(4-chloro-1,2-dihydroxybutyl)-2,6-difluorobenzoic acid

3-(4-chloro-1,2-dihydroxybutyl)-2,6-difluorobenzoic acid (PubChem CID 171894379) has the molecular formula C11H11ClF2O4 and a molecular weight of 280.65 g/mol. Its IUPAC name is 3-(4-chloro-1,2-dihydroxybutyl)-2,6-difluorobenzoic acid.

Molecular Properties

Compound Name3-(4-chloro-1,2-dihydroxybutyl)-2,6-difluorobenzoic acid
PubChem CID171894379
Molecular FormulaC11H11ClF2O4
Molecular Weight280.65 g/mol
Exact Mass280.03
IUPAC Name3-(4-chloro-1,2-dihydroxybutyl)-2,6-difluorobenzoic acid
SMILESO=C(O)c1c(F)ccc(C(O)C(O)CCCl)c1F
InChIInChI=1S/C11H11ClF2O4/c12-4-3-7(15)10(16)5-1-2-6(13)8(9(5)14)11(17)18/h1-2,7,10,15-16H,3-4H2,(H,17,18)
InChIKeyGRGMPIXIPPBNSG-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'}

Analyze 3-(4-chloro-1,2-dihydroxybutyl)-2,6-difluorobenzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(4-chloro-1,2-dihydroxybutyl)-2,6-difluorobenzaldehyde
CID 171894152
4-(4-chloro-1,2-dihydroxybutyl)-2,5-difluorobenzoic acid
CID 171894377
2,6-difluoro-3-propan-2-ylbenzoic acid
CID 20820281
4-(4-chloro-1,2-dihydroxybutyl)-3-(trifluoromethyl)benzoic acid
CID 171894740
4-(4-chloro-1,2-dihydroxybutyl)-3,5-difluorobenzoic acid
CID 171894378
2-(4-chloro-1,2-dihydroxybutyl)-5-fluorobenzaldehyde
CID 171893688
methyl 3-(4-chloro-1,2-dihydroxybutyl)-4-fluorobenzoate
CID 171894350
1-(2-amino-5-chloro-3-fluorophenyl)-4-chlorobutane-1,2-diol
CID 171893871
1-(3-chloro-2,4-difluorophenyl)butane-1,2,4-triol
CID 171872120
3-(4-chloro-1,2-dihydroxybutyl)-4-methylbenzoic acid
CID 171894105
N-[3,4-dihydroxy-4-(2,3,4-trifluorophenyl)butyl]acetamide
CID 171882871
4-(4-chloro-1,2-dihydroxybutyl)-3-fluorobenzonitrile
CID 171893826

Frequently Asked Questions

What is the IUPAC name of 3-(4-chloro-1,2-dihydroxybutyl)-2,6-difluorobenzoic acid?
The IUPAC name of 3-(4-chloro-1,2-dihydroxybutyl)-2,6-difluorobenzoic acid (CID 171894379) is 3-(4-chloro-1,2-dihydroxybutyl)-2,6-difluorobenzoic acid.
What is the SMILES notation for 3-(4-chloro-1,2-dihydroxybutyl)-2,6-difluorobenzoic acid?
The canonical SMILES for 3-(4-chloro-1,2-dihydroxybutyl)-2,6-difluorobenzoic acid is O=C(O)c1c(F)ccc(C(O)C(O)CCCl)c1F.
What is the InChIKey of 3-(4-chloro-1,2-dihydroxybutyl)-2,6-difluorobenzoic acid?
The InChIKey is GRGMPIXIPPBNSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClF2O4/c12-4-3-7(15)10(16)5-1-2-6(13)8(9(5)14)11(17)18/h1-2,7,10,15-16H,3-4H2,(H,17,18).
What are the key properties of 3-(4-chloro-1,2-dihydroxybutyl)-2,6-difluorobenzoic acid?
3-(4-chloro-1,2-dihydroxybutyl)-2,6-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 3-(4-chloro-1,2-dihydroxybutyl)-2,6-difluorobenzoic acid is sourced from PubChem (CID 171894379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).