3-[5-(difluoromethyl)tetrazol-1-yl]-2-methylpropanoic acid

C6H8F2N4O2 — CID 66044609

IUPAC3-[5-(difluoromethyl)tetrazol-1-yl]-2-methylpropanoic acid
SMILESCC(Cn1nnnc1C(F)F)C(=O)O
InChIInChI=1S/C6H8F2N4O2/c1-3(6(13)14)2-12-5(4(7)8)9-10-11-12/h3-4H,2H2,1H3,(H,13,14)
InChIKeyLHIOPNPVZZDEFX-UHFFFAOYSA-N
MW206.15 g/mol
LogP0.33
Rot. Bonds4

About 3-[5-(difluoromethyl)tetrazol-1-yl]-2-methylpropanoic acid

3-[5-(difluoromethyl)tetrazol-1-yl]-2-methylpropanoic acid (PubChem CID 66044609) has the molecular formula C6H8F2N4O2 and a molecular weight of 206.15 g/mol. Its IUPAC name is 3-[5-(difluoromethyl)tetrazol-1-yl]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[5-(difluoromethyl)tetrazol-1-yl]-2-methylpropanoic acid
PubChem CID66044609
Molecular FormulaC6H8F2N4O2
Molecular Weight206.15 g/mol
Exact Mass206.06
IUPAC Name3-[5-(difluoromethyl)tetrazol-1-yl]-2-methylpropanoic acid
SMILESCC(Cn1nnnc1C(F)F)C(=O)O
InChIInChI=1S/C6H8F2N4O2/c1-3(6(13)14)2-12-5(4(7)8)9-10-11-12/h3-4H,2H2,1H3,(H,13,14)
InChIKeyLHIOPNPVZZDEFX-UHFFFAOYSA-N
XLogP0.33
TPSA80.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.15
LogP ≤ 50.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[5-(difluoromethyl)tetrazol-1-yl]-2-methylpropanoic acid?
The IUPAC name of 3-[5-(difluoromethyl)tetrazol-1-yl]-2-methylpropanoic acid (CID 66044609) is 3-[5-(difluoromethyl)tetrazol-1-yl]-2-methylpropanoic acid.
What is the SMILES notation for 3-[5-(difluoromethyl)tetrazol-1-yl]-2-methylpropanoic acid?
The canonical SMILES for 3-[5-(difluoromethyl)tetrazol-1-yl]-2-methylpropanoic acid is CC(Cn1nnnc1C(F)F)C(=O)O.
What is the InChIKey of 3-[5-(difluoromethyl)tetrazol-1-yl]-2-methylpropanoic acid?
The InChIKey is LHIOPNPVZZDEFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8F2N4O2/c1-3(6(13)14)2-12-5(4(7)8)9-10-11-12/h3-4H,2H2,1H3,(H,13,14).
What are the key properties of 3-[5-(difluoromethyl)tetrazol-1-yl]-2-methylpropanoic acid?
3-[5-(difluoromethyl)tetrazol-1-yl]-2-methylpropanoic acid has a molecular weight of 206.15 g/mol, XLogP of 0.33, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(difluoromethyl)tetrazol-1-yl]-2-methylpropanoic acid is sourced from PubChem (CID 66044609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).