3-cyclopropyl-3-[5-[2-(2,2,2-trifluoroethoxy)ethyl]tetrazol-1-yl]propanoic acid

C11H15F3N4O3 — CID 103213548

IUPAC3-cyclopropyl-3-[5-[2-(2,2,2-trifluoroethoxy)ethyl]tetrazol-1-yl]propanoic acid
SMILESO=C(O)CC(C1CC1)n1nnnc1CCOCC(F)(F)F
InChIInChI=1S/C11H15F3N4O3/c12-11(13,14)6-21-4-3-9-15-16-17-18(9)8(5-10(19)20)7-1-2-7/h7-8H,1-6H2,(H,19,20)
InChIKeyJDFMDCFZSUOJFM-UHFFFAOYSA-N
MW308.26 g/mol
LogP1.22
Rot. Bonds8

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

3-cyclopropyl-3-[5-[2-(2,2,2-trifluoroethoxy)ethyl]tetrazol-1-yl]propanoic acid (PubChem CID 103213548) has the molecular formula C11H15F3N4O3 and a molecular weight of 308.26 g/mol. Its IUPAC name is 3-cyclopropyl-3-[5-[2-(2,2,2-trifluoroethoxy)ethyl]tetrazol-1-yl]propanoic acid.

Molecular Properties

Compound Name3-cyclopropyl-3-[5-[2-(2,2,2-trifluoroethoxy)ethyl]tetrazol-1-yl]propanoic acid
PubChem CID103213548
Molecular FormulaC11H15F3N4O3
Molecular Weight308.26 g/mol
Exact Mass308.11
IUPAC Name3-cyclopropyl-3-[5-[2-(2,2,2-trifluoroethoxy)ethyl]tetrazol-1-yl]propanoic acid
SMILESO=C(O)CC(C1CC1)n1nnnc1CCOCC(F)(F)F
InChIInChI=1S/C11H15F3N4O3/c12-11(13,14)6-21-4-3-9-15-16-17-18(9)8(5-10(19)20)7-1-2-7/h7-8H,1-6H2,(H,19,20)
InChIKeyJDFMDCFZSUOJFM-UHFFFAOYSA-N
XLogP1.22
TPSA90.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.26
LogP ≤ 51.22
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-cyclopropyl-3-[5-[2-(2,2,2-trifluoroethoxy)ethyl]tetrazol-1-yl]propanoic acid?
The IUPAC name of 3-cyclopropyl-3-[5-[2-(2,2,2-trifluoroethoxy)ethyl]tetrazol-1-yl]propanoic acid (CID 103213548) is 3-cyclopropyl-3-[5-[2-(2,2,2-trifluoroethoxy)ethyl]tetrazol-1-yl]propanoic acid.
What is the SMILES notation for 3-cyclopropyl-3-[5-[2-(2,2,2-trifluoroethoxy)ethyl]tetrazol-1-yl]propanoic acid?
The canonical SMILES for 3-cyclopropyl-3-[5-[2-(2,2,2-trifluoroethoxy)ethyl]tetrazol-1-yl]propanoic acid is O=C(O)CC(C1CC1)n1nnnc1CCOCC(F)(F)F.
What is the InChIKey of 3-cyclopropyl-3-[5-[2-(2,2,2-trifluoroethoxy)ethyl]tetrazol-1-yl]propanoic acid?
The InChIKey is JDFMDCFZSUOJFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15F3N4O3/c12-11(13,14)6-21-4-3-9-15-16-17-18(9)8(5-10(19)20)7-1-2-7/h7-8H,1-6H2,(H,19,20).
What are the key properties of 3-cyclopropyl-3-[5-[2-(2,2,2-trifluoroethoxy)ethyl]tetrazol-1-yl]propanoic acid?
3-cyclopropyl-3-[5-[2-(2,2,2-trifluoroethoxy)ethyl]tetrazol-1-yl]propanoic acid has a molecular weight of 308.26 g/mol, XLogP of 1.22, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopropyl-3-[5-[2-(2,2,2-trifluoroethoxy)ethyl]tetrazol-1-yl]propanoic acid is sourced from PubChem (CID 103213548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).