1-(3,3,3-trifluoropropyl)imidazole-4-carboxylic acid

C7H7F3N2O2 — CID 150032332

IUPAC1-(3,3,3-trifluoropropyl)imidazole-4-carboxylic acid
SMILESO=C(O)c1cn(CCC(F)(F)F)cn1
InChIInChI=1S/C7H7F3N2O2/c8-7(9,10)1-2-12-3-5(6(13)14)11-4-12/h3-4H,1-2H2,(H,13,14)
InChIKeyDHNKFOSGMUVSHU-UHFFFAOYSA-N
MW208.14 g/mol
LogP1.53
Rot. Bonds3

About 1-(3,3,3-trifluoropropyl)imidazole-4-carboxylic acid

1-(3,3,3-trifluoropropyl)imidazole-4-carboxylic acid (PubChem CID 150032332) has the molecular formula C7H7F3N2O2 and a molecular weight of 208.14 g/mol. Its IUPAC name is 1-(3,3,3-trifluoropropyl)imidazole-4-carboxylic acid.

Molecular Properties

Compound Name1-(3,3,3-trifluoropropyl)imidazole-4-carboxylic acid
PubChem CID150032332
Molecular FormulaC7H7F3N2O2
Molecular Weight208.14 g/mol
Exact Mass208.05
IUPAC Name1-(3,3,3-trifluoropropyl)imidazole-4-carboxylic acid
SMILESO=C(O)c1cn(CCC(F)(F)F)cn1
InChIInChI=1S/C7H7F3N2O2/c8-7(9,10)1-2-12-3-5(6(13)14)11-4-12/h3-4H,1-2H2,(H,13,14)
InChIKeyDHNKFOSGMUVSHU-UHFFFAOYSA-N
XLogP1.53
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.14
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(3,3,3-trifluoropropyl)imidazole-4-carboxylic acid?
The IUPAC name of 1-(3,3,3-trifluoropropyl)imidazole-4-carboxylic acid (CID 150032332) is 1-(3,3,3-trifluoropropyl)imidazole-4-carboxylic acid.
What is the SMILES notation for 1-(3,3,3-trifluoropropyl)imidazole-4-carboxylic acid?
The canonical SMILES for 1-(3,3,3-trifluoropropyl)imidazole-4-carboxylic acid is O=C(O)c1cn(CCC(F)(F)F)cn1.
What is the InChIKey of 1-(3,3,3-trifluoropropyl)imidazole-4-carboxylic acid?
The InChIKey is DHNKFOSGMUVSHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7F3N2O2/c8-7(9,10)1-2-12-3-5(6(13)14)11-4-12/h3-4H,1-2H2,(H,13,14).
What are the key properties of 1-(3,3,3-trifluoropropyl)imidazole-4-carboxylic acid?
1-(3,3,3-trifluoropropyl)imidazole-4-carboxylic acid has a molecular weight of 208.14 g/mol, XLogP of 1.53, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,3,3-trifluoropropyl)imidazole-4-carboxylic acid is sourced from PubChem (CID 150032332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).