ethyl 1-[3-(2,2,2-trifluoroethoxy)propyl]tetrazole-5-carboxylate

C9H13F3N4O3 — CID 79317372

IUPACethyl 1-[3-(2,2,2-trifluoroethoxy)propyl]tetrazole-5-carboxylate
SMILESCCOC(=O)c1nnnn1CCCOCC(F)(F)F
InChIInChI=1S/C9H13F3N4O3/c1-2-19-8(17)7-13-14-15-16(7)4-3-5-18-6-9(10,11)12/h2-6H2,1H3
InChIKeyAGRQTTALFQGLDR-UHFFFAOYSA-N
MW282.22 g/mol
LogP0.82
Rot. Bonds7

About ethyl 1-[3-(2,2,2-trifluoroethoxy)propyl]tetrazole-5-carboxylate

ethyl 1-[3-(2,2,2-trifluoroethoxy)propyl]tetrazole-5-carboxylate (PubChem CID 79317372) has the molecular formula C9H13F3N4O3 and a molecular weight of 282.22 g/mol. Its IUPAC name is ethyl 1-[3-(2,2,2-trifluoroethoxy)propyl]tetrazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 1-[3-(2,2,2-trifluoroethoxy)propyl]tetrazole-5-carboxylate
PubChem CID79317372
Molecular FormulaC9H13F3N4O3
Molecular Weight282.22 g/mol
Exact Mass282.09
IUPAC Nameethyl 1-[3-(2,2,2-trifluoroethoxy)propyl]tetrazole-5-carboxylate
SMILESCCOC(=O)c1nnnn1CCCOCC(F)(F)F
InChIInChI=1S/C9H13F3N4O3/c1-2-19-8(17)7-13-14-15-16(7)4-3-5-18-6-9(10,11)12/h2-6H2,1H3
InChIKeyAGRQTTALFQGLDR-UHFFFAOYSA-N
XLogP0.82
TPSA79.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.22
LogP ≤ 50.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

ethyl 1-(2-fluoroethyl)tetrazole-5-carboxylate
CID 80696635
ethyl 1-(3-ethylsulfonylpropyl)tetrazole-5-carboxylate
CID 79318403
ethyl 1-(3,3-dimethylbutyl)tetrazole-5-carboxylate
CID 79317604
ethyl 1-(3-hydroxy-3-methylbutyl)tetrazole-5-carboxylate
CID 79355947
ethyl 1-(3-methylbutyl)tetrazole-5-carboxylate
CID 79318083
ethyl 1-(3-phenylpropyl)tetrazole-5-carboxylate
CID 79318081
ethyl 1-[3-(carbamoylamino)-3-oxopropyl]tetrazole-5-carboxylate
CID 79317376
ethyl 1-[3-(2,2,2-trifluoroethoxy)propyl]pyrrole-2-carboxylate
CID 105422096
ethyl 1-[3-(oxolan-2-yl)propyl]tetrazole-5-carboxylate
CID 79318250
ethyl 1-(2-hydroxy-2-methylbutyl)tetrazole-5-carboxylate
CID 114497664
ethyl 1-(2-pyridin-4-ylethyl)tetrazole-5-carboxylate
CID 79317617
ethyl 1-[2-(2,2,2-trifluoroethoxy)ethyl]imidazole-4-carboxylate
CID 114203731

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[3-(2,2,2-trifluoroethoxy)propyl]tetrazole-5-carboxylate?
The IUPAC name of ethyl 1-[3-(2,2,2-trifluoroethoxy)propyl]tetrazole-5-carboxylate (CID 79317372) is ethyl 1-[3-(2,2,2-trifluoroethoxy)propyl]tetrazole-5-carboxylate.
What is the SMILES notation for ethyl 1-[3-(2,2,2-trifluoroethoxy)propyl]tetrazole-5-carboxylate?
The canonical SMILES for ethyl 1-[3-(2,2,2-trifluoroethoxy)propyl]tetrazole-5-carboxylate is CCOC(=O)c1nnnn1CCCOCC(F)(F)F.
What is the InChIKey of ethyl 1-[3-(2,2,2-trifluoroethoxy)propyl]tetrazole-5-carboxylate?
The InChIKey is AGRQTTALFQGLDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13F3N4O3/c1-2-19-8(17)7-13-14-15-16(7)4-3-5-18-6-9(10,11)12/h2-6H2,1H3.
What are the key properties of ethyl 1-[3-(2,2,2-trifluoroethoxy)propyl]tetrazole-5-carboxylate?
ethyl 1-[3-(2,2,2-trifluoroethoxy)propyl]tetrazole-5-carboxylate has a molecular weight of 282.22 g/mol, XLogP of 0.82, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[3-(2,2,2-trifluoroethoxy)propyl]tetrazole-5-carboxylate is sourced from PubChem (CID 79317372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).