2,2-difluoro-3-(tetrazol-1-yl)propanoic acid

C4H4F2N4O2 — CID 84656268

IUPAC2,2-difluoro-3-(tetrazol-1-yl)propanoic acid
SMILESO=C(O)C(F)(F)Cn1cnnn1
InChIInChI=1S/C4H4F2N4O2/c5-4(6,3(11)12)1-10-2-7-8-9-10/h2H,1H2,(H,11,12)
InChIKeyDQESMGDIYGLBMV-UHFFFAOYSA-N
MW178.10 g/mol
LogP-0.61
Rot. Bonds3

About 2,2-difluoro-3-(tetrazol-1-yl)propanoic acid

2,2-difluoro-3-(tetrazol-1-yl)propanoic acid (PubChem CID 84656268) has the molecular formula C4H4F2N4O2 and a molecular weight of 178.10 g/mol. Its IUPAC name is 2,2-difluoro-3-(tetrazol-1-yl)propanoic acid.

Molecular Properties

Compound Name2,2-difluoro-3-(tetrazol-1-yl)propanoic acid
PubChem CID84656268
Molecular FormulaC4H4F2N4O2
Molecular Weight178.10 g/mol
Exact Mass178.03
IUPAC Name2,2-difluoro-3-(tetrazol-1-yl)propanoic acid
SMILESO=C(O)C(F)(F)Cn1cnnn1
InChIInChI=1S/C4H4F2N4O2/c5-4(6,3(11)12)1-10-2-7-8-9-10/h2H,1H2,(H,11,12)
InChIKeyDQESMGDIYGLBMV-UHFFFAOYSA-N
XLogP-0.61
TPSA80.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.10
LogP ≤ 5-0.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2,2-difluoro-3-(tetrazol-1-yl)propanoic acid?
The IUPAC name of 2,2-difluoro-3-(tetrazol-1-yl)propanoic acid (CID 84656268) is 2,2-difluoro-3-(tetrazol-1-yl)propanoic acid.
What is the SMILES notation for 2,2-difluoro-3-(tetrazol-1-yl)propanoic acid?
The canonical SMILES for 2,2-difluoro-3-(tetrazol-1-yl)propanoic acid is O=C(O)C(F)(F)Cn1cnnn1.
What is the InChIKey of 2,2-difluoro-3-(tetrazol-1-yl)propanoic acid?
The InChIKey is DQESMGDIYGLBMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H4F2N4O2/c5-4(6,3(11)12)1-10-2-7-8-9-10/h2H,1H2,(H,11,12).
What are the key properties of 2,2-difluoro-3-(tetrazol-1-yl)propanoic acid?
2,2-difluoro-3-(tetrazol-1-yl)propanoic acid has a molecular weight of 178.10 g/mol, XLogP of -0.61, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoro-3-(tetrazol-1-yl)propanoic acid is sourced from PubChem (CID 84656268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).