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

C8H11F3N4O3 — CID 103160396

IUPAC3-methoxy-4-[5-(2,2,2-trifluoroethyl)tetrazol-1-yl]butanoic acid
SMILESCOC(CC(=O)O)Cn1nnnc1CC(F)(F)F
InChIInChI=1S/C8H11F3N4O3/c1-18-5(2-7(16)17)4-15-6(12-13-14-15)3-8(9,10)11/h5H,2-4H2,1H3,(H,16,17)
InChIKeyYVXJBOKQDDNZDY-UHFFFAOYSA-N
MW268.19 g/mol
LogP0.27
Rot. Bonds6

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

3-methoxy-4-[5-(2,2,2-trifluoroethyl)tetrazol-1-yl]butanoic acid (PubChem CID 103160396) has the molecular formula C8H11F3N4O3 and a molecular weight of 268.19 g/mol. Its IUPAC name is 3-methoxy-4-[5-(2,2,2-trifluoroethyl)tetrazol-1-yl]butanoic acid.

Molecular Properties

Compound Name3-methoxy-4-[5-(2,2,2-trifluoroethyl)tetrazol-1-yl]butanoic acid
PubChem CID103160396
Molecular FormulaC8H11F3N4O3
Molecular Weight268.19 g/mol
Exact Mass268.08
IUPAC Name3-methoxy-4-[5-(2,2,2-trifluoroethyl)tetrazol-1-yl]butanoic acid
SMILESCOC(CC(=O)O)Cn1nnnc1CC(F)(F)F
InChIInChI=1S/C8H11F3N4O3/c1-18-5(2-7(16)17)4-15-6(12-13-14-15)3-8(9,10)11/h5H,2-4H2,1H3,(H,16,17)
InChIKeyYVXJBOKQDDNZDY-UHFFFAOYSA-N
XLogP0.27
TPSA90.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.19
LogP ≤ 50.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-methoxy-4-[5-(2,2,2-trifluoroethyl)tetrazol-1-yl]butanoic acid?
The IUPAC name of 3-methoxy-4-[5-(2,2,2-trifluoroethyl)tetrazol-1-yl]butanoic acid (CID 103160396) is 3-methoxy-4-[5-(2,2,2-trifluoroethyl)tetrazol-1-yl]butanoic acid.
What is the SMILES notation for 3-methoxy-4-[5-(2,2,2-trifluoroethyl)tetrazol-1-yl]butanoic acid?
The canonical SMILES for 3-methoxy-4-[5-(2,2,2-trifluoroethyl)tetrazol-1-yl]butanoic acid is COC(CC(=O)O)Cn1nnnc1CC(F)(F)F.
What is the InChIKey of 3-methoxy-4-[5-(2,2,2-trifluoroethyl)tetrazol-1-yl]butanoic acid?
The InChIKey is YVXJBOKQDDNZDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11F3N4O3/c1-18-5(2-7(16)17)4-15-6(12-13-14-15)3-8(9,10)11/h5H,2-4H2,1H3,(H,16,17).
What are the key properties of 3-methoxy-4-[5-(2,2,2-trifluoroethyl)tetrazol-1-yl]butanoic acid?
3-methoxy-4-[5-(2,2,2-trifluoroethyl)tetrazol-1-yl]butanoic acid has a molecular weight of 268.19 g/mol, XLogP of 0.27, 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-(2,2,2-trifluoroethyl)tetrazol-1-yl]butanoic acid is sourced from PubChem (CID 103160396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).