4-(4-chloro-1,2-dihydroxybutyl)-3,5-difluorobenzoic acid

C11H11ClF2O4 — CID 171894378

IUPAC4-(4-chloro-1,2-dihydroxybutyl)-3,5-difluorobenzoic acid
SMILESO=C(O)c1cc(F)c(C(O)C(O)CCCl)c(F)c1
InChIInChI=1S/C11H11ClF2O4/c12-2-1-8(15)10(16)9-6(13)3-5(11(17)18)4-7(9)14/h3-4,8,10,15-16H,1-2H2,(H,17,18)
InChIKeyUIIHJHNZYUGEAG-UHFFFAOYSA-N
MW280.65 g/mol
LogP1.69
Rot. Bonds5

About 4-(4-chloro-1,2-dihydroxybutyl)-3,5-difluorobenzoic acid

4-(4-chloro-1,2-dihydroxybutyl)-3,5-difluorobenzoic acid (PubChem CID 171894378) has the molecular formula C11H11ClF2O4 and a molecular weight of 280.65 g/mol. Its IUPAC name is 4-(4-chloro-1,2-dihydroxybutyl)-3,5-difluorobenzoic acid.

Molecular Properties

Compound Name4-(4-chloro-1,2-dihydroxybutyl)-3,5-difluorobenzoic acid
PubChem CID171894378
Molecular FormulaC11H11ClF2O4
Molecular Weight280.65 g/mol
Exact Mass280.03
IUPAC Name4-(4-chloro-1,2-dihydroxybutyl)-3,5-difluorobenzoic acid
SMILESO=C(O)c1cc(F)c(C(O)C(O)CCCl)c(F)c1
InChIInChI=1S/C11H11ClF2O4/c12-2-1-8(15)10(16)9-6(13)3-5(11(17)18)4-7(9)14/h3-4,8,10,15-16H,1-2H2,(H,17,18)
InChIKeyUIIHJHNZYUGEAG-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-[1,2-dihydroxy-4-(methylamino)butyl]-3,5-difluorobenzoic acid
CID 171890795
4-(4-chloro-1,2-dihydroxybutyl)-2,5-difluorobenzoic acid
CID 171894377
4-(4-chloro-1,2-dihydroxybutyl)-3-(trifluoromethyl)benzoic acid
CID 171894740
3-(4-chloro-1,2-dihydroxybutyl)-4-methylbenzoic acid
CID 171894105
3-(4-chloro-1,2-dihydroxybutyl)-2,6-difluorobenzoic acid
CID 171894379
methyl 3-(4-chloro-1,2-dihydroxybutyl)-4-fluorobenzoate
CID 171894350
3,5-dihydroxy-4-(1,2,4-trihydroxybutyl)benzoic acid
CID 171872834
2-(4-chloro-1,2-dihydroxybutyl)-5-fluorobenzaldehyde
CID 171893688
1-(2,4,6-trifluorophenyl)butane-1,2,4-triol
CID 171872119
4-amino-1-(4-amino-2,6-difluorophenyl)butane-1,2-diol
CID 171881338
4-chloro-1-(3,5-difluorophenyl)butane-1,2-diol
CID 171893381
1-(2,6-difluoro-4-hydroxyphenyl)butane-1,2,4-triol
CID 171872259

Frequently Asked Questions

What is the IUPAC name of 4-(4-chloro-1,2-dihydroxybutyl)-3,5-difluorobenzoic acid?
The IUPAC name of 4-(4-chloro-1,2-dihydroxybutyl)-3,5-difluorobenzoic acid (CID 171894378) is 4-(4-chloro-1,2-dihydroxybutyl)-3,5-difluorobenzoic acid.
What is the SMILES notation for 4-(4-chloro-1,2-dihydroxybutyl)-3,5-difluorobenzoic acid?
The canonical SMILES for 4-(4-chloro-1,2-dihydroxybutyl)-3,5-difluorobenzoic acid is O=C(O)c1cc(F)c(C(O)C(O)CCCl)c(F)c1.
What is the InChIKey of 4-(4-chloro-1,2-dihydroxybutyl)-3,5-difluorobenzoic acid?
The InChIKey is UIIHJHNZYUGEAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClF2O4/c12-2-1-8(15)10(16)9-6(13)3-5(11(17)18)4-7(9)14/h3-4,8,10,15-16H,1-2H2,(H,17,18).
What are the key properties of 4-(4-chloro-1,2-dihydroxybutyl)-3,5-difluorobenzoic acid?
4-(4-chloro-1,2-dihydroxybutyl)-3,5-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)-3,5-difluorobenzoic acid is sourced from PubChem (CID 171894378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).