3,5-difluoro-4-imidazol-1-ylbenzoic acid

C10H6F2N2O2 — CID 63078087

IUPAC3,5-difluoro-4-imidazol-1-ylbenzoic acid
SMILESO=C(O)c1cc(F)c(-n2ccnc2)c(F)c1
InChIInChI=1S/C10H6F2N2O2/c11-7-3-6(10(15)16)4-8(12)9(7)14-2-1-13-5-14/h1-5H,(H,15,16)
InChIKeyVKCFAKREEDOOLW-UHFFFAOYSA-N
MW224.17 g/mol
LogP1.85
Rot. Bonds2

About 3,5-difluoro-4-imidazol-1-ylbenzoic acid

3,5-difluoro-4-imidazol-1-ylbenzoic acid (PubChem CID 63078087) has the molecular formula C10H6F2N2O2 and a molecular weight of 224.17 g/mol. Its IUPAC name is 3,5-difluoro-4-imidazol-1-ylbenzoic acid.

Molecular Properties

Compound Name3,5-difluoro-4-imidazol-1-ylbenzoic acid
PubChem CID63078087
Molecular FormulaC10H6F2N2O2
Molecular Weight224.17 g/mol
Exact Mass224.04
IUPAC Name3,5-difluoro-4-imidazol-1-ylbenzoic acid
SMILESO=C(O)c1cc(F)c(-n2ccnc2)c(F)c1
InChIInChI=1S/C10H6F2N2O2/c11-7-3-6(10(15)16)4-8(12)9(7)14-2-1-13-5-14/h1-5H,(H,15,16)
InChIKeyVKCFAKREEDOOLW-UHFFFAOYSA-N
XLogP1.85
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.17
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3,5-difluoro-4-imidazol-1-ylbenzoic acid?
The IUPAC name of 3,5-difluoro-4-imidazol-1-ylbenzoic acid (CID 63078087) is 3,5-difluoro-4-imidazol-1-ylbenzoic acid.
What is the SMILES notation for 3,5-difluoro-4-imidazol-1-ylbenzoic acid?
The canonical SMILES for 3,5-difluoro-4-imidazol-1-ylbenzoic acid is O=C(O)c1cc(F)c(-n2ccnc2)c(F)c1.
What is the InChIKey of 3,5-difluoro-4-imidazol-1-ylbenzoic acid?
The InChIKey is VKCFAKREEDOOLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6F2N2O2/c11-7-3-6(10(15)16)4-8(12)9(7)14-2-1-13-5-14/h1-5H,(H,15,16).
What are the key properties of 3,5-difluoro-4-imidazol-1-ylbenzoic acid?
3,5-difluoro-4-imidazol-1-ylbenzoic acid has a molecular weight of 224.17 g/mol, XLogP of 1.85, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-difluoro-4-imidazol-1-ylbenzoic acid is sourced from PubChem (CID 63078087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).