3-methoxy-4-[5-(1,1,2,2,2-pentafluoroethyl)tetrazol-1-yl]butanoic acid

C8H9F5N4O3 — CID 103160356

IUPAC3-methoxy-4-[5-(1,1,2,2,2-pentafluoroethyl)tetrazol-1-yl]butanoic acid
SMILESCOC(CC(=O)O)Cn1nnnc1C(F)(F)C(F)(F)F
InChIInChI=1S/C8H9F5N4O3/c1-20-4(2-5(18)19)3-17-6(14-15-16-17)7(9,10)8(11,12)13/h4H,2-3H2,1H3,(H,18,19)
InChIKeyANUUWARROPGNGC-UHFFFAOYSA-N
MW304.18 g/mol
LogP0.82
Rot. Bonds6

About 3-methoxy-4-[5-(1,1,2,2,2-pentafluoroethyl)tetrazol-1-yl]butanoic acid

3-methoxy-4-[5-(1,1,2,2,2-pentafluoroethyl)tetrazol-1-yl]butanoic acid (PubChem CID 103160356) has the molecular formula C8H9F5N4O3 and a molecular weight of 304.18 g/mol. Its IUPAC name is 3-methoxy-4-[5-(1,1,2,2,2-pentafluoroethyl)tetrazol-1-yl]butanoic acid.

Molecular Properties

Compound Name3-methoxy-4-[5-(1,1,2,2,2-pentafluoroethyl)tetrazol-1-yl]butanoic acid
PubChem CID103160356
Molecular FormulaC8H9F5N4O3
Molecular Weight304.18 g/mol
Exact Mass304.06
IUPAC Name3-methoxy-4-[5-(1,1,2,2,2-pentafluoroethyl)tetrazol-1-yl]butanoic acid
SMILESCOC(CC(=O)O)Cn1nnnc1C(F)(F)C(F)(F)F
InChIInChI=1S/C8H9F5N4O3/c1-20-4(2-5(18)19)3-17-6(14-15-16-17)7(9,10)8(11,12)13/h4H,2-3H2,1H3,(H,18,19)
InChIKeyANUUWARROPGNGC-UHFFFAOYSA-N
XLogP0.82
TPSA90.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.18
LogP ≤ 50.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-methoxy-4-[5-(1,1,2,2,2-pentafluoroethyl)tetrazol-1-yl]butanoic acid?
The IUPAC name of 3-methoxy-4-[5-(1,1,2,2,2-pentafluoroethyl)tetrazol-1-yl]butanoic acid (CID 103160356) is 3-methoxy-4-[5-(1,1,2,2,2-pentafluoroethyl)tetrazol-1-yl]butanoic acid.
What is the SMILES notation for 3-methoxy-4-[5-(1,1,2,2,2-pentafluoroethyl)tetrazol-1-yl]butanoic acid?
The canonical SMILES for 3-methoxy-4-[5-(1,1,2,2,2-pentafluoroethyl)tetrazol-1-yl]butanoic acid is COC(CC(=O)O)Cn1nnnc1C(F)(F)C(F)(F)F.
What is the InChIKey of 3-methoxy-4-[5-(1,1,2,2,2-pentafluoroethyl)tetrazol-1-yl]butanoic acid?
The InChIKey is ANUUWARROPGNGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9F5N4O3/c1-20-4(2-5(18)19)3-17-6(14-15-16-17)7(9,10)8(11,12)13/h4H,2-3H2,1H3,(H,18,19).
What are the key properties of 3-methoxy-4-[5-(1,1,2,2,2-pentafluoroethyl)tetrazol-1-yl]butanoic acid?
3-methoxy-4-[5-(1,1,2,2,2-pentafluoroethyl)tetrazol-1-yl]butanoic acid has a molecular weight of 304.18 g/mol, XLogP of 0.82, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-4-[5-(1,1,2,2,2-pentafluoroethyl)tetrazol-1-yl]butanoic acid is sourced from PubChem (CID 103160356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).