4-[5-[2-(2,2-difluoroethoxy)ethyl]tetrazol-1-yl]-2-methylbutanoic acid

C10H16F2N4O3 — CID 103213504

IUPAC4-[5-[2-(2,2-difluoroethoxy)ethyl]tetrazol-1-yl]-2-methylbutanoic acid
SMILESCC(CCn1nnnc1CCOCC(F)F)C(=O)O
InChIInChI=1S/C10H16F2N4O3/c1-7(10(17)18)2-4-16-9(13-14-15-16)3-5-19-6-8(11)12/h7-8H,2-6H2,1H3,(H,17,18)
InChIKeyLECCOCXLLRFFRV-UHFFFAOYSA-N
MW278.26 g/mol
LogP0.61
Rot. Bonds9

About 4-[5-[2-(2,2-difluoroethoxy)ethyl]tetrazol-1-yl]-2-methylbutanoic acid

4-[5-[2-(2,2-difluoroethoxy)ethyl]tetrazol-1-yl]-2-methylbutanoic acid (PubChem CID 103213504) has the molecular formula C10H16F2N4O3 and a molecular weight of 278.26 g/mol. Its IUPAC name is 4-[5-[2-(2,2-difluoroethoxy)ethyl]tetrazol-1-yl]-2-methylbutanoic acid.

Molecular Properties

Compound Name4-[5-[2-(2,2-difluoroethoxy)ethyl]tetrazol-1-yl]-2-methylbutanoic acid
PubChem CID103213504
Molecular FormulaC10H16F2N4O3
Molecular Weight278.26 g/mol
Exact Mass278.12
IUPAC Name4-[5-[2-(2,2-difluoroethoxy)ethyl]tetrazol-1-yl]-2-methylbutanoic acid
SMILESCC(CCn1nnnc1CCOCC(F)F)C(=O)O
InChIInChI=1S/C10H16F2N4O3/c1-7(10(17)18)2-4-16-9(13-14-15-16)3-5-19-6-8(11)12/h7-8H,2-6H2,1H3,(H,17,18)
InChIKeyLECCOCXLLRFFRV-UHFFFAOYSA-N
XLogP0.61
TPSA90.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.26
LogP ≤ 50.61
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 4-[5-[2-(2,2-difluoroethoxy)ethyl]tetrazol-1-yl]-2-methylbutanoic acid?
The IUPAC name of 4-[5-[2-(2,2-difluoroethoxy)ethyl]tetrazol-1-yl]-2-methylbutanoic acid (CID 103213504) is 4-[5-[2-(2,2-difluoroethoxy)ethyl]tetrazol-1-yl]-2-methylbutanoic acid.
What is the SMILES notation for 4-[5-[2-(2,2-difluoroethoxy)ethyl]tetrazol-1-yl]-2-methylbutanoic acid?
The canonical SMILES for 4-[5-[2-(2,2-difluoroethoxy)ethyl]tetrazol-1-yl]-2-methylbutanoic acid is CC(CCn1nnnc1CCOCC(F)F)C(=O)O.
What is the InChIKey of 4-[5-[2-(2,2-difluoroethoxy)ethyl]tetrazol-1-yl]-2-methylbutanoic acid?
The InChIKey is LECCOCXLLRFFRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16F2N4O3/c1-7(10(17)18)2-4-16-9(13-14-15-16)3-5-19-6-8(11)12/h7-8H,2-6H2,1H3,(H,17,18).
What are the key properties of 4-[5-[2-(2,2-difluoroethoxy)ethyl]tetrazol-1-yl]-2-methylbutanoic acid?
4-[5-[2-(2,2-difluoroethoxy)ethyl]tetrazol-1-yl]-2-methylbutanoic acid has a molecular weight of 278.26 g/mol, XLogP of 0.61, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[2-(2,2-difluoroethoxy)ethyl]tetrazol-1-yl]-2-methylbutanoic acid is sourced from PubChem (CID 103213504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).