3-[5,6-difluoro-2-(4-hydroxybutyl)benzimidazol-1-yl]propanoic acid

C14H16F2N2O3 — CID 79193832

IUPAC3-[5,6-difluoro-2-(4-hydroxybutyl)benzimidazol-1-yl]propanoic acid
SMILESO=C(O)CCn1c(CCCCO)nc2cc(F)c(F)cc21
InChIInChI=1S/C14H16F2N2O3/c15-9-7-11-12(8-10(9)16)18(5-4-14(20)21)13(17-11)3-1-2-6-19/h7-8,19H,1-6H2,(H,20,21)
InChIKeyRXIDFSGZSSUPOR-UHFFFAOYSA-N
MW298.29 g/mol
LogP2.10
Rot. Bonds7

About 3-[5,6-difluoro-2-(4-hydroxybutyl)benzimidazol-1-yl]propanoic acid

3-[5,6-difluoro-2-(4-hydroxybutyl)benzimidazol-1-yl]propanoic acid (PubChem CID 79193832) has the molecular formula C14H16F2N2O3 and a molecular weight of 298.29 g/mol. Its IUPAC name is 3-[5,6-difluoro-2-(4-hydroxybutyl)benzimidazol-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[5,6-difluoro-2-(4-hydroxybutyl)benzimidazol-1-yl]propanoic acid
PubChem CID79193832
Molecular FormulaC14H16F2N2O3
Molecular Weight298.29 g/mol
Exact Mass298.11
IUPAC Name3-[5,6-difluoro-2-(4-hydroxybutyl)benzimidazol-1-yl]propanoic acid
SMILESO=C(O)CCn1c(CCCCO)nc2cc(F)c(F)cc21
InChIInChI=1S/C14H16F2N2O3/c15-9-7-11-12(8-10(9)16)18(5-4-14(20)21)13(17-11)3-1-2-6-19/h7-8,19H,1-6H2,(H,20,21)
InChIKeyRXIDFSGZSSUPOR-UHFFFAOYSA-N
XLogP2.10
TPSA75.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.29
LogP ≤ 52.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-[5,6-difluoro-2-(4-hydroxybutyl)benzimidazol-1-yl]propanoic acid?
The IUPAC name of 3-[5,6-difluoro-2-(4-hydroxybutyl)benzimidazol-1-yl]propanoic acid (CID 79193832) is 3-[5,6-difluoro-2-(4-hydroxybutyl)benzimidazol-1-yl]propanoic acid.
What is the SMILES notation for 3-[5,6-difluoro-2-(4-hydroxybutyl)benzimidazol-1-yl]propanoic acid?
The canonical SMILES for 3-[5,6-difluoro-2-(4-hydroxybutyl)benzimidazol-1-yl]propanoic acid is O=C(O)CCn1c(CCCCO)nc2cc(F)c(F)cc21.
What is the InChIKey of 3-[5,6-difluoro-2-(4-hydroxybutyl)benzimidazol-1-yl]propanoic acid?
The InChIKey is RXIDFSGZSSUPOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F2N2O3/c15-9-7-11-12(8-10(9)16)18(5-4-14(20)21)13(17-11)3-1-2-6-19/h7-8,19H,1-6H2,(H,20,21).
What are the key properties of 3-[5,6-difluoro-2-(4-hydroxybutyl)benzimidazol-1-yl]propanoic acid?
3-[5,6-difluoro-2-(4-hydroxybutyl)benzimidazol-1-yl]propanoic acid has a molecular weight of 298.29 g/mol, XLogP of 2.10, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5,6-difluoro-2-(4-hydroxybutyl)benzimidazol-1-yl]propanoic acid is sourced from PubChem (CID 79193832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).