ethyl 1-(3,3,3-trifluoropropyl)tetrazole-5-carboxylate

C7H9F3N4O2 — CID 79317844

IUPACethyl 1-(3,3,3-trifluoropropyl)tetrazole-5-carboxylate
SMILESCCOC(=O)c1nnnn1CCC(F)(F)F
InChIInChI=1S/C7H9F3N4O2/c1-2-16-6(15)5-11-12-13-14(5)4-3-7(8,9)10/h2-4H2,1H3
InChIKeyOPBGNAGTHJNUOY-UHFFFAOYSA-N
MW238.17 g/mol
LogP0.80
Rot. Bonds4

About ethyl 1-(3,3,3-trifluoropropyl)tetrazole-5-carboxylate

ethyl 1-(3,3,3-trifluoropropyl)tetrazole-5-carboxylate (PubChem CID 79317844) has the molecular formula C7H9F3N4O2 and a molecular weight of 238.17 g/mol. Its IUPAC name is ethyl 1-(3,3,3-trifluoropropyl)tetrazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 1-(3,3,3-trifluoropropyl)tetrazole-5-carboxylate
PubChem CID79317844
Molecular FormulaC7H9F3N4O2
Molecular Weight238.17 g/mol
Exact Mass238.07
IUPAC Nameethyl 1-(3,3,3-trifluoropropyl)tetrazole-5-carboxylate
SMILESCCOC(=O)c1nnnn1CCC(F)(F)F
InChIInChI=1S/C7H9F3N4O2/c1-2-16-6(15)5-11-12-13-14(5)4-3-7(8,9)10/h2-4H2,1H3
InChIKeyOPBGNAGTHJNUOY-UHFFFAOYSA-N
XLogP0.80
TPSA69.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.17
LogP ≤ 50.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze ethyl 1-(3,3,3-trifluoropropyl)tetrazole-5-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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 1-methyl-5-(trifluoromethyl)-1,2,4-triazole-3-carboxylate
CID 63382043
Ethyl 1-(2,2,2-trifluoroethyl)tetrazole-5-carboxylate
CID 79317368
Ethyl 1-[3-(2,2,2-trifluoroethoxy)propyl]tetrazole-5-carboxylate
CID 79317372
Ethyl 1-[2-(trifluoromethoxy)ethyl]tetrazole-5-carboxylate
CID 79317698

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(3,3,3-trifluoropropyl)tetrazole-5-carboxylate?
The IUPAC name of ethyl 1-(3,3,3-trifluoropropyl)tetrazole-5-carboxylate (CID 79317844) is ethyl 1-(3,3,3-trifluoropropyl)tetrazole-5-carboxylate.
What is the SMILES notation for ethyl 1-(3,3,3-trifluoropropyl)tetrazole-5-carboxylate?
The canonical SMILES for ethyl 1-(3,3,3-trifluoropropyl)tetrazole-5-carboxylate is CCOC(=O)c1nnnn1CCC(F)(F)F.
What is the InChIKey of ethyl 1-(3,3,3-trifluoropropyl)tetrazole-5-carboxylate?
The InChIKey is OPBGNAGTHJNUOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9F3N4O2/c1-2-16-6(15)5-11-12-13-14(5)4-3-7(8,9)10/h2-4H2,1H3.
What are the key properties of ethyl 1-(3,3,3-trifluoropropyl)tetrazole-5-carboxylate?
ethyl 1-(3,3,3-trifluoropropyl)tetrazole-5-carboxylate has a molecular weight of 238.17 g/mol, XLogP of 0.80, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(3,3,3-trifluoropropyl)tetrazole-5-carboxylate is sourced from PubChem (CID 79317844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).