3-[[5-[2-(2,2,2-trifluoroethoxy)ethyl]tetrazol-1-yl]methyl]pentanoic acid

C11H17F3N4O3 — CID 103213508

IUPAC3-[[5-[2-(2,2,2-trifluoroethoxy)ethyl]tetrazol-1-yl]methyl]pentanoic acid
SMILESCCC(CC(=O)O)Cn1nnnc1CCOCC(F)(F)F
InChIInChI=1S/C11H17F3N4O3/c1-2-8(5-10(19)20)6-18-9(15-16-17-18)3-4-21-7-11(12,13)14/h8H,2-7H2,1H3,(H,19,20)
InChIKeyTXZMGYXYHCYRSI-UHFFFAOYSA-N
MW310.28 g/mol
LogP1.30
Rot. Bonds9

About 3-[[5-[2-(2,2,2-trifluoroethoxy)ethyl]tetrazol-1-yl]methyl]pentanoic acid

3-[[5-[2-(2,2,2-trifluoroethoxy)ethyl]tetrazol-1-yl]methyl]pentanoic acid (PubChem CID 103213508) has the molecular formula C11H17F3N4O3 and a molecular weight of 310.28 g/mol. Its IUPAC name is 3-[[5-[2-(2,2,2-trifluoroethoxy)ethyl]tetrazol-1-yl]methyl]pentanoic acid.

Molecular Properties

Compound Name3-[[5-[2-(2,2,2-trifluoroethoxy)ethyl]tetrazol-1-yl]methyl]pentanoic acid
PubChem CID103213508
Molecular FormulaC11H17F3N4O3
Molecular Weight310.28 g/mol
Exact Mass310.13
IUPAC Name3-[[5-[2-(2,2,2-trifluoroethoxy)ethyl]tetrazol-1-yl]methyl]pentanoic acid
SMILESCCC(CC(=O)O)Cn1nnnc1CCOCC(F)(F)F
InChIInChI=1S/C11H17F3N4O3/c1-2-8(5-10(19)20)6-18-9(15-16-17-18)3-4-21-7-11(12,13)14/h8H,2-7H2,1H3,(H,19,20)
InChIKeyTXZMGYXYHCYRSI-UHFFFAOYSA-N
XLogP1.30
TPSA90.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.28
LogP ≤ 51.30
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 3-[[5-[2-(2,2,2-trifluoroethoxy)ethyl]tetrazol-1-yl]methyl]pentanoic acid?
The IUPAC name of 3-[[5-[2-(2,2,2-trifluoroethoxy)ethyl]tetrazol-1-yl]methyl]pentanoic acid (CID 103213508) is 3-[[5-[2-(2,2,2-trifluoroethoxy)ethyl]tetrazol-1-yl]methyl]pentanoic acid.
What is the SMILES notation for 3-[[5-[2-(2,2,2-trifluoroethoxy)ethyl]tetrazol-1-yl]methyl]pentanoic acid?
The canonical SMILES for 3-[[5-[2-(2,2,2-trifluoroethoxy)ethyl]tetrazol-1-yl]methyl]pentanoic acid is CCC(CC(=O)O)Cn1nnnc1CCOCC(F)(F)F.
What is the InChIKey of 3-[[5-[2-(2,2,2-trifluoroethoxy)ethyl]tetrazol-1-yl]methyl]pentanoic acid?
The InChIKey is TXZMGYXYHCYRSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17F3N4O3/c1-2-8(5-10(19)20)6-18-9(15-16-17-18)3-4-21-7-11(12,13)14/h8H,2-7H2,1H3,(H,19,20).
What are the key properties of 3-[[5-[2-(2,2,2-trifluoroethoxy)ethyl]tetrazol-1-yl]methyl]pentanoic acid?
3-[[5-[2-(2,2,2-trifluoroethoxy)ethyl]tetrazol-1-yl]methyl]pentanoic acid has a molecular weight of 310.28 g/mol, XLogP of 1.30, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-[2-(2,2,2-trifluoroethoxy)ethyl]tetrazol-1-yl]methyl]pentanoic acid is sourced from PubChem (CID 103213508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).