3-ethoxy-5-[1-(2,2,2-trifluoroethyl)tetrazol-5-yl]aniline

C11H12F3N5O — CID 81091251

IUPAC3-ethoxy-5-[1-(2,2,2-trifluoroethyl)tetrazol-5-yl]aniline
SMILESCCOc1cc(N)cc(-c2nnnn2CC(F)(F)F)c1
InChIInChI=1S/C11H12F3N5O/c1-2-20-9-4-7(3-8(15)5-9)10-16-17-18-19(10)6-11(12,13)14/h3-5H,2,6,15H2,1H3
InChIKeyZZGPABMNPIKOPS-UHFFFAOYSA-N
MW287.25 g/mol
LogP1.88
Rot. Bonds4

About 3-ethoxy-5-[1-(2,2,2-trifluoroethyl)tetrazol-5-yl]aniline

3-ethoxy-5-[1-(2,2,2-trifluoroethyl)tetrazol-5-yl]aniline (PubChem CID 81091251) has the molecular formula C11H12F3N5O and a molecular weight of 287.25 g/mol. Its IUPAC name is 3-ethoxy-5-[1-(2,2,2-trifluoroethyl)tetrazol-5-yl]aniline.

Molecular Properties

Compound Name3-ethoxy-5-[1-(2,2,2-trifluoroethyl)tetrazol-5-yl]aniline
PubChem CID81091251
Molecular FormulaC11H12F3N5O
Molecular Weight287.25 g/mol
Exact Mass287.10
IUPAC Name3-ethoxy-5-[1-(2,2,2-trifluoroethyl)tetrazol-5-yl]aniline
SMILESCCOc1cc(N)cc(-c2nnnn2CC(F)(F)F)c1
InChIInChI=1S/C11H12F3N5O/c1-2-20-9-4-7(3-8(15)5-9)10-16-17-18-19(10)6-11(12,13)14/h3-5H,2,6,15H2,1H3
InChIKeyZZGPABMNPIKOPS-UHFFFAOYSA-N
XLogP1.88
TPSA78.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.25
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-ethoxy-5-[1-(2,2,2-trifluoroethyl)tetrazol-5-yl]aniline?
The IUPAC name of 3-ethoxy-5-[1-(2,2,2-trifluoroethyl)tetrazol-5-yl]aniline (CID 81091251) is 3-ethoxy-5-[1-(2,2,2-trifluoroethyl)tetrazol-5-yl]aniline.
What is the SMILES notation for 3-ethoxy-5-[1-(2,2,2-trifluoroethyl)tetrazol-5-yl]aniline?
The canonical SMILES for 3-ethoxy-5-[1-(2,2,2-trifluoroethyl)tetrazol-5-yl]aniline is CCOc1cc(N)cc(-c2nnnn2CC(F)(F)F)c1.
What is the InChIKey of 3-ethoxy-5-[1-(2,2,2-trifluoroethyl)tetrazol-5-yl]aniline?
The InChIKey is ZZGPABMNPIKOPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F3N5O/c1-2-20-9-4-7(3-8(15)5-9)10-16-17-18-19(10)6-11(12,13)14/h3-5H,2,6,15H2,1H3.
What are the key properties of 3-ethoxy-5-[1-(2,2,2-trifluoroethyl)tetrazol-5-yl]aniline?
3-ethoxy-5-[1-(2,2,2-trifluoroethyl)tetrazol-5-yl]aniline has a molecular weight of 287.25 g/mol, XLogP of 1.88, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethoxy-5-[1-(2,2,2-trifluoroethyl)tetrazol-5-yl]aniline is sourced from PubChem (CID 81091251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).