ethyl 1-(2-fluoroethyl)tetrazole-5-carboxylate

C6H9FN4O2 — CID 80696635

IUPACethyl 1-(2-fluoroethyl)tetrazole-5-carboxylate
SMILESCCOC(=O)c1nnnn1CCF
InChIInChI=1S/C6H9FN4O2/c1-2-13-6(12)5-8-9-10-11(5)4-3-7/h2-4H2,1H3
InChIKeySRVQTPWKHWVENS-UHFFFAOYSA-N
MW188.16 g/mol
LogP-0.18
Rot. Bonds4

About ethyl 1-(2-fluoroethyl)tetrazole-5-carboxylate

ethyl 1-(2-fluoroethyl)tetrazole-5-carboxylate (PubChem CID 80696635) has the molecular formula C6H9FN4O2 and a molecular weight of 188.16 g/mol. Its IUPAC name is ethyl 1-(2-fluoroethyl)tetrazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 1-(2-fluoroethyl)tetrazole-5-carboxylate
PubChem CID80696635
Molecular FormulaC6H9FN4O2
Molecular Weight188.16 g/mol
Exact Mass188.07
IUPAC Nameethyl 1-(2-fluoroethyl)tetrazole-5-carboxylate
SMILESCCOC(=O)c1nnnn1CCF
InChIInChI=1S/C6H9FN4O2/c1-2-13-6(12)5-8-9-10-11(5)4-3-7/h2-4H2,1H3
InChIKeySRVQTPWKHWVENS-UHFFFAOYSA-N
XLogP-0.18
TPSA69.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.16
LogP ≤ 5-0.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 1-(3,3-dimethylbutyl)tetrazole-5-carboxylate
CID 79317604
ethyl 1-(3-methylbutyl)tetrazole-5-carboxylate
CID 79318083
ethyl 1-(3-hydroxy-3-methylbutyl)tetrazole-5-carboxylate
CID 79355947
ethyl 1-[3-(carbamoylamino)-3-oxopropyl]tetrazole-5-carboxylate
CID 79317376
ethyl 1-(3-ethylsulfonylpropyl)tetrazole-5-carboxylate
CID 79318403
ethyl 1-(2-pyridin-4-ylethyl)tetrazole-5-carboxylate
CID 79317617
ethyl 1-[3-(2,2,2-trifluoroethoxy)propyl]tetrazole-5-carboxylate
CID 79317372
ethyl 1-(3-phenylpropyl)tetrazole-5-carboxylate
CID 79318081
ethyl 1-[2-(4-methoxyphenyl)ethyl]tetrazole-5-carboxylate
CID 79318396
ethyl 1-(2-hydroxy-2-methylbutyl)tetrazole-5-carboxylate
CID 114497664
ethyl 1-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]tetrazole-5-carboxylate
CID 79318244
ethyl 1-[(4-fluorophenyl)methyl]tetrazole-5-carboxylate
CID 79318481

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(2-fluoroethyl)tetrazole-5-carboxylate?
The IUPAC name of ethyl 1-(2-fluoroethyl)tetrazole-5-carboxylate (CID 80696635) is ethyl 1-(2-fluoroethyl)tetrazole-5-carboxylate.
What is the SMILES notation for ethyl 1-(2-fluoroethyl)tetrazole-5-carboxylate?
The canonical SMILES for ethyl 1-(2-fluoroethyl)tetrazole-5-carboxylate is CCOC(=O)c1nnnn1CCF.
What is the InChIKey of ethyl 1-(2-fluoroethyl)tetrazole-5-carboxylate?
The InChIKey is SRVQTPWKHWVENS-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9FN4O2/c1-2-13-6(12)5-8-9-10-11(5)4-3-7/h2-4H2,1H3.
What are the key properties of ethyl 1-(2-fluoroethyl)tetrazole-5-carboxylate?
ethyl 1-(2-fluoroethyl)tetrazole-5-carboxylate has a molecular weight of 188.16 g/mol, XLogP of -0.18, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(2-fluoroethyl)tetrazole-5-carboxylate is sourced from PubChem (CID 80696635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).