2,2-difluoro-3-hydroxy-3-(3-propan-2-ylimidazol-4-yl)propanoic acid

C9H12F2N2O3 — CID 66164637

IUPAC2,2-difluoro-3-hydroxy-3-(3-propan-2-ylimidazol-4-yl)propanoic acid
SMILESCC(C)n1cncc1C(O)C(F)(F)C(=O)O
InChIInChI=1S/C9H12F2N2O3/c1-5(2)13-4-12-3-6(13)7(14)9(10,11)8(15)16/h3-5,7,14H,1-2H3,(H,15,16)
InChIKeyGCDCNDKUNOZUIO-UHFFFAOYSA-N
MW234.20 g/mol
LogP1.22
Rot. Bonds4

About 2,2-difluoro-3-hydroxy-3-(3-propan-2-ylimidazol-4-yl)propanoic acid

2,2-difluoro-3-hydroxy-3-(3-propan-2-ylimidazol-4-yl)propanoic acid (PubChem CID 66164637) has the molecular formula C9H12F2N2O3 and a molecular weight of 234.20 g/mol. Its IUPAC name is 2,2-difluoro-3-hydroxy-3-(3-propan-2-ylimidazol-4-yl)propanoic acid.

Molecular Properties

Compound Name2,2-difluoro-3-hydroxy-3-(3-propan-2-ylimidazol-4-yl)propanoic acid
PubChem CID66164637
Molecular FormulaC9H12F2N2O3
Molecular Weight234.20 g/mol
Exact Mass234.08
IUPAC Name2,2-difluoro-3-hydroxy-3-(3-propan-2-ylimidazol-4-yl)propanoic acid
SMILESCC(C)n1cncc1C(O)C(F)(F)C(=O)O
InChIInChI=1S/C9H12F2N2O3/c1-5(2)13-4-12-3-6(13)7(14)9(10,11)8(15)16/h3-5,7,14H,1-2H3,(H,15,16)
InChIKeyGCDCNDKUNOZUIO-UHFFFAOYSA-N
XLogP1.22
TPSA75.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.20
LogP ≤ 51.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2,2-difluoro-3-hydroxy-3-(3-propan-2-ylimidazol-4-yl)propanoic acid?
The IUPAC name of 2,2-difluoro-3-hydroxy-3-(3-propan-2-ylimidazol-4-yl)propanoic acid (CID 66164637) is 2,2-difluoro-3-hydroxy-3-(3-propan-2-ylimidazol-4-yl)propanoic acid.
What is the SMILES notation for 2,2-difluoro-3-hydroxy-3-(3-propan-2-ylimidazol-4-yl)propanoic acid?
The canonical SMILES for 2,2-difluoro-3-hydroxy-3-(3-propan-2-ylimidazol-4-yl)propanoic acid is CC(C)n1cncc1C(O)C(F)(F)C(=O)O.
What is the InChIKey of 2,2-difluoro-3-hydroxy-3-(3-propan-2-ylimidazol-4-yl)propanoic acid?
The InChIKey is GCDCNDKUNOZUIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12F2N2O3/c1-5(2)13-4-12-3-6(13)7(14)9(10,11)8(15)16/h3-5,7,14H,1-2H3,(H,15,16).
What are the key properties of 2,2-difluoro-3-hydroxy-3-(3-propan-2-ylimidazol-4-yl)propanoic acid?
2,2-difluoro-3-hydroxy-3-(3-propan-2-ylimidazol-4-yl)propanoic acid has a molecular weight of 234.20 g/mol, XLogP of 1.22, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoro-3-hydroxy-3-(3-propan-2-ylimidazol-4-yl)propanoic acid is sourced from PubChem (CID 66164637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).