ethyl 1-[[4-(trifluoromethyl)phenyl]methyl]tetrazole-5-carboxylate

C12H11F3N4O2 — CID 79309555

IUPACethyl 1-[[4-(trifluoromethyl)phenyl]methyl]tetrazole-5-carboxylate
SMILESCCOC(=O)c1nnnn1Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C12H11F3N4O2/c1-2-21-11(20)10-16-17-18-19(10)7-8-3-5-9(6-4-8)12(13,14)15/h3-6H,2,7H2,1H3
InChIKeyQGWYSWWGEWMAGJ-UHFFFAOYSA-N
MW300.24 g/mol
LogP1.92
Rot. Bonds4

About ethyl 1-[[4-(trifluoromethyl)phenyl]methyl]tetrazole-5-carboxylate

ethyl 1-[[4-(trifluoromethyl)phenyl]methyl]tetrazole-5-carboxylate (PubChem CID 79309555) has the molecular formula C12H11F3N4O2 and a molecular weight of 300.24 g/mol. Its IUPAC name is ethyl 1-[[4-(trifluoromethyl)phenyl]methyl]tetrazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 1-[[4-(trifluoromethyl)phenyl]methyl]tetrazole-5-carboxylate
PubChem CID79309555
Molecular FormulaC12H11F3N4O2
Molecular Weight300.24 g/mol
Exact Mass300.08
IUPAC Nameethyl 1-[[4-(trifluoromethyl)phenyl]methyl]tetrazole-5-carboxylate
SMILESCCOC(=O)c1nnnn1Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C12H11F3N4O2/c1-2-21-11(20)10-16-17-18-19(10)7-8-3-5-9(6-4-8)12(13,14)15/h3-6H,2,7H2,1H3
InChIKeyQGWYSWWGEWMAGJ-UHFFFAOYSA-N
XLogP1.92
TPSA69.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.24
LogP ≤ 51.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[[4-(trifluoromethyl)phenyl]methyl]tetrazole-5-carboxylate?
The IUPAC name of ethyl 1-[[4-(trifluoromethyl)phenyl]methyl]tetrazole-5-carboxylate (CID 79309555) is ethyl 1-[[4-(trifluoromethyl)phenyl]methyl]tetrazole-5-carboxylate.
What is the SMILES notation for ethyl 1-[[4-(trifluoromethyl)phenyl]methyl]tetrazole-5-carboxylate?
The canonical SMILES for ethyl 1-[[4-(trifluoromethyl)phenyl]methyl]tetrazole-5-carboxylate is CCOC(=O)c1nnnn1Cc1ccc(C(F)(F)F)cc1.
What is the InChIKey of ethyl 1-[[4-(trifluoromethyl)phenyl]methyl]tetrazole-5-carboxylate?
The InChIKey is QGWYSWWGEWMAGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F3N4O2/c1-2-21-11(20)10-16-17-18-19(10)7-8-3-5-9(6-4-8)12(13,14)15/h3-6H,2,7H2,1H3.
What are the key properties of ethyl 1-[[4-(trifluoromethyl)phenyl]methyl]tetrazole-5-carboxylate?
ethyl 1-[[4-(trifluoromethyl)phenyl]methyl]tetrazole-5-carboxylate has a molecular weight of 300.24 g/mol, XLogP of 1.92, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[[4-(trifluoromethyl)phenyl]methyl]tetrazole-5-carboxylate is sourced from PubChem (CID 79309555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).