1-[3-(difluoromethyl)-4-fluorophenyl]imidazole-4-carboxylic acid

C11H7F3N2O2 — CID 23445129

IUPAC1-[3-(difluoromethyl)-4-fluorophenyl]imidazole-4-carboxylic acid
SMILESO=C(O)c1cn(-c2ccc(F)c(C(F)F)c2)cn1
InChIInChI=1S/C11H7F3N2O2/c12-8-2-1-6(3-7(8)10(13)14)16-4-9(11(17)18)15-5-16/h1-5,10H,(H,17,18)
InChIKeyHKFDFGAUVIRHMM-UHFFFAOYSA-N
MW256.18 g/mol
LogP2.65
Rot. Bonds3

About 1-[3-(difluoromethyl)-4-fluorophenyl]imidazole-4-carboxylic acid

1-[3-(difluoromethyl)-4-fluorophenyl]imidazole-4-carboxylic acid (PubChem CID 23445129) has the molecular formula C11H7F3N2O2 and a molecular weight of 256.18 g/mol. Its IUPAC name is 1-[3-(difluoromethyl)-4-fluorophenyl]imidazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[3-(difluoromethyl)-4-fluorophenyl]imidazole-4-carboxylic acid
PubChem CID23445129
Molecular FormulaC11H7F3N2O2
Molecular Weight256.18 g/mol
Exact Mass256.05
IUPAC Name1-[3-(difluoromethyl)-4-fluorophenyl]imidazole-4-carboxylic acid
SMILESO=C(O)c1cn(-c2ccc(F)c(C(F)F)c2)cn1
InChIInChI=1S/C11H7F3N2O2/c12-8-2-1-6(3-7(8)10(13)14)16-4-9(11(17)18)15-5-16/h1-5,10H,(H,17,18)
InChIKeyHKFDFGAUVIRHMM-UHFFFAOYSA-N
XLogP2.65
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.18
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(difluoromethyl)-4-fluorophenyl]imidazole-4-carboxylic acid?
The IUPAC name of 1-[3-(difluoromethyl)-4-fluorophenyl]imidazole-4-carboxylic acid (CID 23445129) is 1-[3-(difluoromethyl)-4-fluorophenyl]imidazole-4-carboxylic acid.
What is the SMILES notation for 1-[3-(difluoromethyl)-4-fluorophenyl]imidazole-4-carboxylic acid?
The canonical SMILES for 1-[3-(difluoromethyl)-4-fluorophenyl]imidazole-4-carboxylic acid is O=C(O)c1cn(-c2ccc(F)c(C(F)F)c2)cn1.
What is the InChIKey of 1-[3-(difluoromethyl)-4-fluorophenyl]imidazole-4-carboxylic acid?
The InChIKey is HKFDFGAUVIRHMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7F3N2O2/c12-8-2-1-6(3-7(8)10(13)14)16-4-9(11(17)18)15-5-16/h1-5,10H,(H,17,18).
What are the key properties of 1-[3-(difluoromethyl)-4-fluorophenyl]imidazole-4-carboxylic acid?
1-[3-(difluoromethyl)-4-fluorophenyl]imidazole-4-carboxylic acid has a molecular weight of 256.18 g/mol, XLogP of 2.65, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(difluoromethyl)-4-fluorophenyl]imidazole-4-carboxylic acid is sourced from PubChem (CID 23445129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).