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

C8H11F3N4O3 — CID 79318235

IUPACethyl 1-[2-(2,2,2-trifluoroethoxy)ethyl]tetrazole-5-carboxylate
SMILESCCOC(=O)c1nnnn1CCOCC(F)(F)F
InChIInChI=1S/C8H11F3N4O3/c1-2-18-7(16)6-12-13-14-15(6)3-4-17-5-8(9,10)11/h2-5H2,1H3
InChIKeyMDICEOOQNJJTNT-UHFFFAOYSA-N
MW268.19 g/mol
LogP0.43
Rot. Bonds6

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

ethyl 1-[2-(2,2,2-trifluoroethoxy)ethyl]tetrazole-5-carboxylate (PubChem CID 79318235) has the molecular formula C8H11F3N4O3 and a molecular weight of 268.19 g/mol. Its IUPAC name is ethyl 1-[2-(2,2,2-trifluoroethoxy)ethyl]tetrazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 1-[2-(2,2,2-trifluoroethoxy)ethyl]tetrazole-5-carboxylate
PubChem CID79318235
Molecular FormulaC8H11F3N4O3
Molecular Weight268.19 g/mol
Exact Mass268.08
IUPAC Nameethyl 1-[2-(2,2,2-trifluoroethoxy)ethyl]tetrazole-5-carboxylate
SMILESCCOC(=O)c1nnnn1CCOCC(F)(F)F
InChIInChI=1S/C8H11F3N4O3/c1-2-18-7(16)6-12-13-14-15(6)3-4-17-5-8(9,10)11/h2-5H2,1H3
InChIKeyMDICEOOQNJJTNT-UHFFFAOYSA-N
XLogP0.43
TPSA79.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.19
LogP ≤ 50.43
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 2-(5-methyltetrazol-1-yl)acetate
CID 1505264
Acetic acid 2-(5-methyl-tetrazol-1-yl)-ethyl ester
CID 14960463
Methyl 5-methyl-1-tetrazolylacetate
CID 57940574
Methyl 2-[5-(trifluoromethyl)tetrazol-1-yl]acetate
CID 37818633
1-Ethyltetrazole-5-carboxylic acid;2,2,2-trifluoroacetic acid
CID 67838435
Ethyl 2-[5-(trifluoromethyl)tetrazol-1-yl]acetate
CID 141719856
3,4,4-Trifluorobut-3-enyl 2-(5-methyltetrazol-1-yl)acetate
CID 163220302
Ethyl 2-[5-(difluoromethyl)tetrazol-1-yl]acetate
CID 165139363
Ethyl 5-(difluoromethyl)-2-methyl-1,2,4-triazole-3-carboxylate
CID 169163356
Ethyl 5-(difluoromethyl)-1-methyl-1,2,4-triazole-3-carboxylate
CID 63382008
Ethyl 1-methyl-5-(trifluoromethyl)-1,2,4-triazole-3-carboxylate
CID 63382043
Ethyl 1-(2,2,2-trifluoroethyl)tetrazole-5-carboxylate
CID 79317368

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[2-(2,2,2-trifluoroethoxy)ethyl]tetrazole-5-carboxylate?
The IUPAC name of ethyl 1-[2-(2,2,2-trifluoroethoxy)ethyl]tetrazole-5-carboxylate (CID 79318235) is ethyl 1-[2-(2,2,2-trifluoroethoxy)ethyl]tetrazole-5-carboxylate.
What is the SMILES notation for ethyl 1-[2-(2,2,2-trifluoroethoxy)ethyl]tetrazole-5-carboxylate?
The canonical SMILES for ethyl 1-[2-(2,2,2-trifluoroethoxy)ethyl]tetrazole-5-carboxylate is CCOC(=O)c1nnnn1CCOCC(F)(F)F.
What is the InChIKey of ethyl 1-[2-(2,2,2-trifluoroethoxy)ethyl]tetrazole-5-carboxylate?
The InChIKey is MDICEOOQNJJTNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11F3N4O3/c1-2-18-7(16)6-12-13-14-15(6)3-4-17-5-8(9,10)11/h2-5H2,1H3.
What are the key properties of ethyl 1-[2-(2,2,2-trifluoroethoxy)ethyl]tetrazole-5-carboxylate?
ethyl 1-[2-(2,2,2-trifluoroethoxy)ethyl]tetrazole-5-carboxylate has a molecular weight of 268.19 g/mol, XLogP of 0.43, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[2-(2,2,2-trifluoroethoxy)ethyl]tetrazole-5-carboxylate is sourced from PubChem (CID 79318235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).