1-[5-[2-(2,2,2-trifluoroethoxy)ethyl]tetrazol-1-yl]cyclobutane-1-carboxylic acid

C10H13F3N4O3 — CID 103213512

IUPAC1-[5-[2-(2,2,2-trifluoroethoxy)ethyl]tetrazol-1-yl]cyclobutane-1-carboxylic acid
SMILESO=C(O)C1(n2nnnc2CCOCC(F)(F)F)CCC1
InChIInChI=1S/C10H13F3N4O3/c11-10(12,13)6-20-5-2-7-14-15-16-17(7)9(8(18)19)3-1-4-9/h1-6H2,(H,18,19)
InChIKeySZTTZEFAAHVXLU-UHFFFAOYSA-N
MW294.23 g/mol
LogP0.76
Rot. Bonds6

About 1-[5-[2-(2,2,2-trifluoroethoxy)ethyl]tetrazol-1-yl]cyclobutane-1-carboxylic acid

1-[5-[2-(2,2,2-trifluoroethoxy)ethyl]tetrazol-1-yl]cyclobutane-1-carboxylic acid (PubChem CID 103213512) has the molecular formula C10H13F3N4O3 and a molecular weight of 294.23 g/mol. Its IUPAC name is 1-[5-[2-(2,2,2-trifluoroethoxy)ethyl]tetrazol-1-yl]cyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name1-[5-[2-(2,2,2-trifluoroethoxy)ethyl]tetrazol-1-yl]cyclobutane-1-carboxylic acid
PubChem CID103213512
Molecular FormulaC10H13F3N4O3
Molecular Weight294.23 g/mol
Exact Mass294.09
IUPAC Name1-[5-[2-(2,2,2-trifluoroethoxy)ethyl]tetrazol-1-yl]cyclobutane-1-carboxylic acid
SMILESO=C(O)C1(n2nnnc2CCOCC(F)(F)F)CCC1
InChIInChI=1S/C10H13F3N4O3/c11-10(12,13)6-20-5-2-7-14-15-16-17(7)9(8(18)19)3-1-4-9/h1-6H2,(H,18,19)
InChIKeySZTTZEFAAHVXLU-UHFFFAOYSA-N
XLogP0.76
TPSA90.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.23
LogP ≤ 50.76
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 1-[5-[2-(2,2,2-trifluoroethoxy)ethyl]tetrazol-1-yl]cyclobutane-1-carboxylic acid?
The IUPAC name of 1-[5-[2-(2,2,2-trifluoroethoxy)ethyl]tetrazol-1-yl]cyclobutane-1-carboxylic acid (CID 103213512) is 1-[5-[2-(2,2,2-trifluoroethoxy)ethyl]tetrazol-1-yl]cyclobutane-1-carboxylic acid.
What is the SMILES notation for 1-[5-[2-(2,2,2-trifluoroethoxy)ethyl]tetrazol-1-yl]cyclobutane-1-carboxylic acid?
The canonical SMILES for 1-[5-[2-(2,2,2-trifluoroethoxy)ethyl]tetrazol-1-yl]cyclobutane-1-carboxylic acid is O=C(O)C1(n2nnnc2CCOCC(F)(F)F)CCC1.
What is the InChIKey of 1-[5-[2-(2,2,2-trifluoroethoxy)ethyl]tetrazol-1-yl]cyclobutane-1-carboxylic acid?
The InChIKey is SZTTZEFAAHVXLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13F3N4O3/c11-10(12,13)6-20-5-2-7-14-15-16-17(7)9(8(18)19)3-1-4-9/h1-6H2,(H,18,19).
What are the key properties of 1-[5-[2-(2,2,2-trifluoroethoxy)ethyl]tetrazol-1-yl]cyclobutane-1-carboxylic acid?
1-[5-[2-(2,2,2-trifluoroethoxy)ethyl]tetrazol-1-yl]cyclobutane-1-carboxylic acid has a molecular weight of 294.23 g/mol, XLogP of 0.76, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[2-(2,2,2-trifluoroethoxy)ethyl]tetrazol-1-yl]cyclobutane-1-carboxylic acid is sourced from PubChem (CID 103213512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).