ethyl 1-(2,2,2-trifluoroethyl)tetrazole-5-carboxylate

C6H7F3N4O2 — CID 79317368

IUPACethyl 1-(2,2,2-trifluoroethyl)tetrazole-5-carboxylate
SMILESCCOC(=O)c1nnnn1CC(F)(F)F
InChIInChI=1S/C6H7F3N4O2/c1-2-15-5(14)4-10-11-12-13(4)3-6(7,8)9/h2-3H2,1H3
InChIKeyGRWQRELCKCYZFE-UHFFFAOYSA-N
MW224.14 g/mol
LogP0.41
Rot. Bonds3

About ethyl 1-(2,2,2-trifluoroethyl)tetrazole-5-carboxylate

ethyl 1-(2,2,2-trifluoroethyl)tetrazole-5-carboxylate (PubChem CID 79317368) has the molecular formula C6H7F3N4O2 and a molecular weight of 224.14 g/mol. Its IUPAC name is ethyl 1-(2,2,2-trifluoroethyl)tetrazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 1-(2,2,2-trifluoroethyl)tetrazole-5-carboxylate
PubChem CID79317368
Molecular FormulaC6H7F3N4O2
Molecular Weight224.14 g/mol
Exact Mass224.05
IUPAC Nameethyl 1-(2,2,2-trifluoroethyl)tetrazole-5-carboxylate
SMILESCCOC(=O)c1nnnn1CC(F)(F)F
InChIInChI=1S/C6H7F3N4O2/c1-2-15-5(14)4-10-11-12-13(4)3-6(7,8)9/h2-3H2,1H3
InChIKeyGRWQRELCKCYZFE-UHFFFAOYSA-N
XLogP0.41
TPSA69.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.14
LogP ≤ 50.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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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-[3-(2,2,2-trifluoroethoxy)propyl]tetrazole-5-carboxylate
CID 79317372

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(2,2,2-trifluoroethyl)tetrazole-5-carboxylate?
The IUPAC name of ethyl 1-(2,2,2-trifluoroethyl)tetrazole-5-carboxylate (CID 79317368) is ethyl 1-(2,2,2-trifluoroethyl)tetrazole-5-carboxylate.
What is the SMILES notation for ethyl 1-(2,2,2-trifluoroethyl)tetrazole-5-carboxylate?
The canonical SMILES for ethyl 1-(2,2,2-trifluoroethyl)tetrazole-5-carboxylate is CCOC(=O)c1nnnn1CC(F)(F)F.
What is the InChIKey of ethyl 1-(2,2,2-trifluoroethyl)tetrazole-5-carboxylate?
The InChIKey is GRWQRELCKCYZFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7F3N4O2/c1-2-15-5(14)4-10-11-12-13(4)3-6(7,8)9/h2-3H2,1H3.
What are the key properties of ethyl 1-(2,2,2-trifluoroethyl)tetrazole-5-carboxylate?
ethyl 1-(2,2,2-trifluoroethyl)tetrazole-5-carboxylate has a molecular weight of 224.14 g/mol, XLogP of 0.41, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(2,2,2-trifluoroethyl)tetrazole-5-carboxylate is sourced from PubChem (CID 79317368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).