3,5-difluoro-4-(5-hydroxypentoxy)benzoic acid

C12H14F2O4 — CID 114216632

IUPAC3,5-difluoro-4-(5-hydroxypentoxy)benzoic acid
SMILESO=C(O)c1cc(F)c(OCCCCCO)c(F)c1
InChIInChI=1S/C12H14F2O4/c13-9-6-8(12(16)17)7-10(14)11(9)18-5-3-1-2-4-15/h6-7,15H,1-5H2,(H,16,17)
InChIKeySIVNRKWCLCNZLW-UHFFFAOYSA-N
MW260.24 g/mol
LogP2.20
Rot. Bonds7

About 3,5-difluoro-4-(5-hydroxypentoxy)benzoic acid

3,5-difluoro-4-(5-hydroxypentoxy)benzoic acid (PubChem CID 114216632) has the molecular formula C12H14F2O4 and a molecular weight of 260.24 g/mol. Its IUPAC name is 3,5-difluoro-4-(5-hydroxypentoxy)benzoic acid.

Molecular Properties

Compound Name3,5-difluoro-4-(5-hydroxypentoxy)benzoic acid
PubChem CID114216632
Molecular FormulaC12H14F2O4
Molecular Weight260.24 g/mol
Exact Mass260.09
IUPAC Name3,5-difluoro-4-(5-hydroxypentoxy)benzoic acid
SMILESO=C(O)c1cc(F)c(OCCCCCO)c(F)c1
InChIInChI=1S/C12H14F2O4/c13-9-6-8(12(16)17)7-10(14)11(9)18-5-3-1-2-4-15/h6-7,15H,1-5H2,(H,16,17)
InChIKeySIVNRKWCLCNZLW-UHFFFAOYSA-N
XLogP2.20
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.24
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,5-difluoro-4-(5-hydroxypentoxy)benzoic acid?
The IUPAC name of 3,5-difluoro-4-(5-hydroxypentoxy)benzoic acid (CID 114216632) is 3,5-difluoro-4-(5-hydroxypentoxy)benzoic acid.
What is the SMILES notation for 3,5-difluoro-4-(5-hydroxypentoxy)benzoic acid?
The canonical SMILES for 3,5-difluoro-4-(5-hydroxypentoxy)benzoic acid is O=C(O)c1cc(F)c(OCCCCCO)c(F)c1.
What is the InChIKey of 3,5-difluoro-4-(5-hydroxypentoxy)benzoic acid?
The InChIKey is SIVNRKWCLCNZLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F2O4/c13-9-6-8(12(16)17)7-10(14)11(9)18-5-3-1-2-4-15/h6-7,15H,1-5H2,(H,16,17).
What are the key properties of 3,5-difluoro-4-(5-hydroxypentoxy)benzoic acid?
3,5-difluoro-4-(5-hydroxypentoxy)benzoic acid has a molecular weight of 260.24 g/mol, XLogP of 2.20, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-difluoro-4-(5-hydroxypentoxy)benzoic acid is sourced from PubChem (CID 114216632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).