methyl 4-[2-(2,2-difluoroethyl)tetrazol-5-yl]benzoate

C11H10F2N4O2 — CID 71999533

IUPACmethyl 4-[2-(2,2-difluoroethyl)tetrazol-5-yl]benzoate
SMILESCOC(=O)c1ccc(-c2nnn(CC(F)F)n2)cc1
InChIInChI=1S/C11H10F2N4O2/c1-19-11(18)8-4-2-7(3-5-8)10-14-16-17(15-10)6-9(12)13/h2-5,9H,6H2,1H3
InChIKeyJCJPYNACENDBNJ-UHFFFAOYSA-N
MW268.22 g/mol
LogP1.39
Rot. Bonds4

About methyl 4-[2-(2,2-difluoroethyl)tetrazol-5-yl]benzoate

methyl 4-[2-(2,2-difluoroethyl)tetrazol-5-yl]benzoate (PubChem CID 71999533) has the molecular formula C11H10F2N4O2 and a molecular weight of 268.22 g/mol. Its IUPAC name is methyl 4-[2-(2,2-difluoroethyl)tetrazol-5-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[2-(2,2-difluoroethyl)tetrazol-5-yl]benzoate
PubChem CID71999533
Molecular FormulaC11H10F2N4O2
Molecular Weight268.22 g/mol
Exact Mass268.08
IUPAC Namemethyl 4-[2-(2,2-difluoroethyl)tetrazol-5-yl]benzoate
SMILESCOC(=O)c1ccc(-c2nnn(CC(F)F)n2)cc1
InChIInChI=1S/C11H10F2N4O2/c1-19-11(18)8-4-2-7(3-5-8)10-14-16-17(15-10)6-9(12)13/h2-5,9H,6H2,1H3
InChIKeyJCJPYNACENDBNJ-UHFFFAOYSA-N
XLogP1.39
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 ≤ 51.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

dimethyl 5-[[2-[5-(4-fluorophenyl)tetrazol-2-yl]acetyl]amino]benzene-1,3-dicarboxylate
CID 7713251
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CID 166493176
methyl 5-[[5-(4-fluorophenyl)tetrazol-2-yl]methyl]furan-2-carboxylate
CID 7987708
methyl 6-[(5-phenyltetrazol-2-yl)methyl]pyridine-3-carboxylate
CID 162443610
methyl 4-[2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]ethoxy]benzoate
CID 55841019
4-[2-[(2R)-3,3,3-trifluoro-2-hydroxypropyl]tetrazol-5-yl]benzamide
CID 99704636
2-[5-(4-fluorophenyl)tetrazol-2-yl]-N-(2-methylpropyl)acetamide
CID 7465882
methyl 3-[[5-(4-propan-2-ylphenyl)tetrazol-2-yl]methyl]furan-2-carboxylate
CID 18122488
4-[2-[(2R)-2-(2,6-difluorophenyl)-2-hydroxyethyl]tetrazol-5-yl]benzamide
CID 94386508
methyl 3-[5-(4-ethylphenyl)tetrazol-2-yl]propanoate
CID 647427
methyl 4-[[2-[5-(4-chlorophenyl)tetrazol-2-yl]propanoylamino]methyl]benzoate
CID 51311301
4-[[5-(furan-2-yl)tetrazol-2-yl]methyl]-N-hydroxybenzamide;methyl 4-[[5-(furan-2-yl)tetrazol-2-yl]methyl]benzoate
CID 160736159

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-(2,2-difluoroethyl)tetrazol-5-yl]benzoate?
The IUPAC name of methyl 4-[2-(2,2-difluoroethyl)tetrazol-5-yl]benzoate (CID 71999533) is methyl 4-[2-(2,2-difluoroethyl)tetrazol-5-yl]benzoate.
What is the SMILES notation for methyl 4-[2-(2,2-difluoroethyl)tetrazol-5-yl]benzoate?
The canonical SMILES for methyl 4-[2-(2,2-difluoroethyl)tetrazol-5-yl]benzoate is COC(=O)c1ccc(-c2nnn(CC(F)F)n2)cc1.
What is the InChIKey of methyl 4-[2-(2,2-difluoroethyl)tetrazol-5-yl]benzoate?
The InChIKey is JCJPYNACENDBNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10F2N4O2/c1-19-11(18)8-4-2-7(3-5-8)10-14-16-17(15-10)6-9(12)13/h2-5,9H,6H2,1H3.
What are the key properties of methyl 4-[2-(2,2-difluoroethyl)tetrazol-5-yl]benzoate?
methyl 4-[2-(2,2-difluoroethyl)tetrazol-5-yl]benzoate has a molecular weight of 268.22 g/mol, XLogP of 1.39, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-(2,2-difluoroethyl)tetrazol-5-yl]benzoate is sourced from PubChem (CID 71999533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).