ethyl 1-[(3-fluorophenyl)methyl]tetrazole-5-carboxylate

C11H11FN4O2 — CID 79318393

IUPACethyl 1-[(3-fluorophenyl)methyl]tetrazole-5-carboxylate
SMILESCCOC(=O)c1nnnn1Cc1cccc(F)c1
InChIInChI=1S/C11H11FN4O2/c1-2-18-11(17)10-13-14-15-16(10)7-8-4-3-5-9(12)6-8/h3-6H,2,7H2,1H3
InChIKeyTUPQAQFMRORJNE-UHFFFAOYSA-N
MW250.23 g/mol
LogP1.04
Rot. Bonds4

About ethyl 1-[(3-fluorophenyl)methyl]tetrazole-5-carboxylate

ethyl 1-[(3-fluorophenyl)methyl]tetrazole-5-carboxylate (PubChem CID 79318393) has the molecular formula C11H11FN4O2 and a molecular weight of 250.23 g/mol. Its IUPAC name is ethyl 1-[(3-fluorophenyl)methyl]tetrazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 1-[(3-fluorophenyl)methyl]tetrazole-5-carboxylate
PubChem CID79318393
Molecular FormulaC11H11FN4O2
Molecular Weight250.23 g/mol
Exact Mass250.09
IUPAC Nameethyl 1-[(3-fluorophenyl)methyl]tetrazole-5-carboxylate
SMILESCCOC(=O)c1nnnn1Cc1cccc(F)c1
InChIInChI=1S/C11H11FN4O2/c1-2-18-11(17)10-13-14-15-16(10)7-8-4-3-5-9(12)6-8/h3-6H,2,7H2,1H3
InChIKeyTUPQAQFMRORJNE-UHFFFAOYSA-N
XLogP1.04
TPSA69.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.23
LogP ≤ 51.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[(3-fluorophenyl)methyl]tetrazole-5-carboxylate?
The IUPAC name of ethyl 1-[(3-fluorophenyl)methyl]tetrazole-5-carboxylate (CID 79318393) is ethyl 1-[(3-fluorophenyl)methyl]tetrazole-5-carboxylate.
What is the SMILES notation for ethyl 1-[(3-fluorophenyl)methyl]tetrazole-5-carboxylate?
The canonical SMILES for ethyl 1-[(3-fluorophenyl)methyl]tetrazole-5-carboxylate is CCOC(=O)c1nnnn1Cc1cccc(F)c1.
What is the InChIKey of ethyl 1-[(3-fluorophenyl)methyl]tetrazole-5-carboxylate?
The InChIKey is TUPQAQFMRORJNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11FN4O2/c1-2-18-11(17)10-13-14-15-16(10)7-8-4-3-5-9(12)6-8/h3-6H,2,7H2,1H3.
What are the key properties of ethyl 1-[(3-fluorophenyl)methyl]tetrazole-5-carboxylate?
ethyl 1-[(3-fluorophenyl)methyl]tetrazole-5-carboxylate has a molecular weight of 250.23 g/mol, XLogP of 1.04, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[(3-fluorophenyl)methyl]tetrazole-5-carboxylate is sourced from PubChem (CID 79318393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).