3-(3-cyclopropylimidazol-4-yl)-2,2-difluoro-3-hydroxypropanoic acid

C9H10F2N2O3 — CID 66140074

IUPAC3-(3-cyclopropylimidazol-4-yl)-2,2-difluoro-3-hydroxypropanoic acid
SMILESO=C(O)C(F)(F)C(O)c1cncn1C1CC1
InChIInChI=1S/C9H10F2N2O3/c10-9(11,8(15)16)7(14)6-3-12-4-13(6)5-1-2-5/h3-5,7,14H,1-2H2,(H,15,16)
InChIKeyXCZHKZBXFFPXCR-UHFFFAOYSA-N
MW232.19 g/mol
LogP0.97
Rot. Bonds4

About 3-(3-cyclopropylimidazol-4-yl)-2,2-difluoro-3-hydroxypropanoic acid

3-(3-cyclopropylimidazol-4-yl)-2,2-difluoro-3-hydroxypropanoic acid (PubChem CID 66140074) has the molecular formula C9H10F2N2O3 and a molecular weight of 232.19 g/mol. Its IUPAC name is 3-(3-cyclopropylimidazol-4-yl)-2,2-difluoro-3-hydroxypropanoic acid.

Molecular Properties

Compound Name3-(3-cyclopropylimidazol-4-yl)-2,2-difluoro-3-hydroxypropanoic acid
PubChem CID66140074
Molecular FormulaC9H10F2N2O3
Molecular Weight232.19 g/mol
Exact Mass232.07
IUPAC Name3-(3-cyclopropylimidazol-4-yl)-2,2-difluoro-3-hydroxypropanoic acid
SMILESO=C(O)C(F)(F)C(O)c1cncn1C1CC1
InChIInChI=1S/C9H10F2N2O3/c10-9(11,8(15)16)7(14)6-3-12-4-13(6)5-1-2-5/h3-5,7,14H,1-2H2,(H,15,16)
InChIKeyXCZHKZBXFFPXCR-UHFFFAOYSA-N
XLogP0.97
TPSA75.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.19
LogP ≤ 50.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(3-cyclopropylimidazol-4-yl)-2,2-difluoro-3-hydroxypropanoic acid?
The IUPAC name of 3-(3-cyclopropylimidazol-4-yl)-2,2-difluoro-3-hydroxypropanoic acid (CID 66140074) is 3-(3-cyclopropylimidazol-4-yl)-2,2-difluoro-3-hydroxypropanoic acid.
What is the SMILES notation for 3-(3-cyclopropylimidazol-4-yl)-2,2-difluoro-3-hydroxypropanoic acid?
The canonical SMILES for 3-(3-cyclopropylimidazol-4-yl)-2,2-difluoro-3-hydroxypropanoic acid is O=C(O)C(F)(F)C(O)c1cncn1C1CC1.
What is the InChIKey of 3-(3-cyclopropylimidazol-4-yl)-2,2-difluoro-3-hydroxypropanoic acid?
The InChIKey is XCZHKZBXFFPXCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10F2N2O3/c10-9(11,8(15)16)7(14)6-3-12-4-13(6)5-1-2-5/h3-5,7,14H,1-2H2,(H,15,16).
What are the key properties of 3-(3-cyclopropylimidazol-4-yl)-2,2-difluoro-3-hydroxypropanoic acid?
3-(3-cyclopropylimidazol-4-yl)-2,2-difluoro-3-hydroxypropanoic acid has a molecular weight of 232.19 g/mol, XLogP of 0.97, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-cyclopropylimidazol-4-yl)-2,2-difluoro-3-hydroxypropanoic acid is sourced from PubChem (CID 66140074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).