2-[5-[2-(2,2-difluoroethoxy)ethyl]tetrazol-1-yl]-2-methylpropanoic acid

C9H14F2N4O3 — CID 103213480

IUPAC2-[5-[2-(2,2-difluoroethoxy)ethyl]tetrazol-1-yl]-2-methylpropanoic acid
SMILESCC(C)(C(=O)O)n1nnnc1CCOCC(F)F
InChIInChI=1S/C9H14F2N4O3/c1-9(2,8(16)17)15-7(12-13-14-15)3-4-18-5-6(10)11/h6H,3-5H2,1-2H3,(H,16,17)
InChIKeyNCBWRFCUGDNBEV-UHFFFAOYSA-N
MW264.23 g/mol
LogP0.32
Rot. Bonds7

About 2-[5-[2-(2,2-difluoroethoxy)ethyl]tetrazol-1-yl]-2-methylpropanoic acid

2-[5-[2-(2,2-difluoroethoxy)ethyl]tetrazol-1-yl]-2-methylpropanoic acid (PubChem CID 103213480) has the molecular formula C9H14F2N4O3 and a molecular weight of 264.23 g/mol. Its IUPAC name is 2-[5-[2-(2,2-difluoroethoxy)ethyl]tetrazol-1-yl]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[5-[2-(2,2-difluoroethoxy)ethyl]tetrazol-1-yl]-2-methylpropanoic acid
PubChem CID103213480
Molecular FormulaC9H14F2N4O3
Molecular Weight264.23 g/mol
Exact Mass264.10
IUPAC Name2-[5-[2-(2,2-difluoroethoxy)ethyl]tetrazol-1-yl]-2-methylpropanoic acid
SMILESCC(C)(C(=O)O)n1nnnc1CCOCC(F)F
InChIInChI=1S/C9H14F2N4O3/c1-9(2,8(16)17)15-7(12-13-14-15)3-4-18-5-6(10)11/h6H,3-5H2,1-2H3,(H,16,17)
InChIKeyNCBWRFCUGDNBEV-UHFFFAOYSA-N
XLogP0.32
TPSA90.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.23
LogP ≤ 50.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[2-(2,2-difluoroethoxy)ethyl]tetrazol-1-yl]-2-methylpropanoic acid?
The IUPAC name of 2-[5-[2-(2,2-difluoroethoxy)ethyl]tetrazol-1-yl]-2-methylpropanoic acid (CID 103213480) is 2-[5-[2-(2,2-difluoroethoxy)ethyl]tetrazol-1-yl]-2-methylpropanoic acid.
What is the SMILES notation for 2-[5-[2-(2,2-difluoroethoxy)ethyl]tetrazol-1-yl]-2-methylpropanoic acid?
The canonical SMILES for 2-[5-[2-(2,2-difluoroethoxy)ethyl]tetrazol-1-yl]-2-methylpropanoic acid is CC(C)(C(=O)O)n1nnnc1CCOCC(F)F.
What is the InChIKey of 2-[5-[2-(2,2-difluoroethoxy)ethyl]tetrazol-1-yl]-2-methylpropanoic acid?
The InChIKey is NCBWRFCUGDNBEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14F2N4O3/c1-9(2,8(16)17)15-7(12-13-14-15)3-4-18-5-6(10)11/h6H,3-5H2,1-2H3,(H,16,17).
What are the key properties of 2-[5-[2-(2,2-difluoroethoxy)ethyl]tetrazol-1-yl]-2-methylpropanoic acid?
2-[5-[2-(2,2-difluoroethoxy)ethyl]tetrazol-1-yl]-2-methylpropanoic acid has a molecular weight of 264.23 g/mol, XLogP of 0.32, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[2-(2,2-difluoroethoxy)ethyl]tetrazol-1-yl]-2-methylpropanoic acid is sourced from PubChem (CID 103213480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).