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

C11H10F2N4O2 — CID 105411051

IUPACethyl 1-[(3,5-difluorophenyl)methyl]tetrazole-5-carboxylate
SMILESCCOC(=O)c1nnnn1Cc1cc(F)cc(F)c1
InChIInChI=1S/C11H10F2N4O2/c1-2-19-11(18)10-14-15-16-17(10)6-7-3-8(12)5-9(13)4-7/h3-5H,2,6H2,1H3
InChIKeyRHELLIHGDUXXBU-UHFFFAOYSA-N
MW268.22 g/mol
LogP1.18
Rot. Bonds4

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

ethyl 1-[(3,5-difluorophenyl)methyl]tetrazole-5-carboxylate (PubChem CID 105411051) has the molecular formula C11H10F2N4O2 and a molecular weight of 268.22 g/mol. Its IUPAC name is ethyl 1-[(3,5-difluorophenyl)methyl]tetrazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 1-[(3,5-difluorophenyl)methyl]tetrazole-5-carboxylate
PubChem CID105411051
Molecular FormulaC11H10F2N4O2
Molecular Weight268.22 g/mol
Exact Mass268.08
IUPAC Nameethyl 1-[(3,5-difluorophenyl)methyl]tetrazole-5-carboxylate
SMILESCCOC(=O)c1nnnn1Cc1cc(F)cc(F)c1
InChIInChI=1S/C11H10F2N4O2/c1-2-19-11(18)10-14-15-16-17(10)6-7-3-8(12)5-9(13)4-7/h3-5H,2,6H2,1H3
InChIKeyRHELLIHGDUXXBU-UHFFFAOYSA-N
XLogP1.18
TPSA69.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.22
LogP ≤ 51.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[(3,5-difluorophenyl)methyl]tetrazole-5-carboxylate?
The IUPAC name of ethyl 1-[(3,5-difluorophenyl)methyl]tetrazole-5-carboxylate (CID 105411051) is ethyl 1-[(3,5-difluorophenyl)methyl]tetrazole-5-carboxylate.
What is the SMILES notation for ethyl 1-[(3,5-difluorophenyl)methyl]tetrazole-5-carboxylate?
The canonical SMILES for ethyl 1-[(3,5-difluorophenyl)methyl]tetrazole-5-carboxylate is CCOC(=O)c1nnnn1Cc1cc(F)cc(F)c1.
What is the InChIKey of ethyl 1-[(3,5-difluorophenyl)methyl]tetrazole-5-carboxylate?
The InChIKey is RHELLIHGDUXXBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10F2N4O2/c1-2-19-11(18)10-14-15-16-17(10)6-7-3-8(12)5-9(13)4-7/h3-5H,2,6H2,1H3.
What are the key properties of ethyl 1-[(3,5-difluorophenyl)methyl]tetrazole-5-carboxylate?
ethyl 1-[(3,5-difluorophenyl)methyl]tetrazole-5-carboxylate has a molecular weight of 268.22 g/mol, XLogP of 1.18, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[(3,5-difluorophenyl)methyl]tetrazole-5-carboxylate is sourced from PubChem (CID 105411051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).