2-(2-ethoxyethyl)-5-[3-(trifluoromethyl)phenyl]tetrazole

C12H13F3N4O — CID 78788558

IUPAC2-(2-ethoxyethyl)-5-[3-(trifluoromethyl)phenyl]tetrazole
SMILESCCOCCn1nnc(-c2cccc(C(F)(F)F)c2)n1
InChIInChI=1S/C12H13F3N4O/c1-2-20-7-6-19-17-11(16-18-19)9-4-3-5-10(8-9)12(13,14)15/h3-5,8H,2,6-7H2,1H3
InChIKeyMQCWORFIMFFKTB-UHFFFAOYSA-N
MW286.26 g/mol
LogP2.40
Rot. Bonds5

About 2-(2-ethoxyethyl)-5-[3-(trifluoromethyl)phenyl]tetrazole

2-(2-ethoxyethyl)-5-[3-(trifluoromethyl)phenyl]tetrazole (PubChem CID 78788558) has the molecular formula C12H13F3N4O and a molecular weight of 286.26 g/mol. Its IUPAC name is 2-(2-ethoxyethyl)-5-[3-(trifluoromethyl)phenyl]tetrazole.

Molecular Properties

Compound Name2-(2-ethoxyethyl)-5-[3-(trifluoromethyl)phenyl]tetrazole
PubChem CID78788558
Molecular FormulaC12H13F3N4O
Molecular Weight286.26 g/mol
Exact Mass286.10
IUPAC Name2-(2-ethoxyethyl)-5-[3-(trifluoromethyl)phenyl]tetrazole
SMILESCCOCCn1nnc(-c2cccc(C(F)(F)F)c2)n1
InChIInChI=1S/C12H13F3N4O/c1-2-20-7-6-19-17-11(16-18-19)9-4-3-5-10(8-9)12(13,14)15/h3-5,8H,2,6-7H2,1H3
InChIKeyMQCWORFIMFFKTB-UHFFFAOYSA-N
XLogP2.40
TPSA52.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.26
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 2-(2-ethoxyethyl)-5-[3-(trifluoromethyl)phenyl]tetrazole?
The IUPAC name of 2-(2-ethoxyethyl)-5-[3-(trifluoromethyl)phenyl]tetrazole (CID 78788558) is 2-(2-ethoxyethyl)-5-[3-(trifluoromethyl)phenyl]tetrazole.
What is the SMILES notation for 2-(2-ethoxyethyl)-5-[3-(trifluoromethyl)phenyl]tetrazole?
The canonical SMILES for 2-(2-ethoxyethyl)-5-[3-(trifluoromethyl)phenyl]tetrazole is CCOCCn1nnc(-c2cccc(C(F)(F)F)c2)n1.
What is the InChIKey of 2-(2-ethoxyethyl)-5-[3-(trifluoromethyl)phenyl]tetrazole?
The InChIKey is MQCWORFIMFFKTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F3N4O/c1-2-20-7-6-19-17-11(16-18-19)9-4-3-5-10(8-9)12(13,14)15/h3-5,8H,2,6-7H2,1H3.
What are the key properties of 2-(2-ethoxyethyl)-5-[3-(trifluoromethyl)phenyl]tetrazole?
2-(2-ethoxyethyl)-5-[3-(trifluoromethyl)phenyl]tetrazole has a molecular weight of 286.26 g/mol, XLogP of 2.40, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-ethoxyethyl)-5-[3-(trifluoromethyl)phenyl]tetrazole is sourced from PubChem (CID 78788558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).