methyl 2-methoxy-5-[5-(trifluoromethyl)tetrazol-1-yl]benzoate

C11H9F3N4O3 — CID 18464579

IUPACmethyl 2-methoxy-5-[5-(trifluoromethyl)tetrazol-1-yl]benzoate
SMILESCOC(=O)c1cc(-n2nnnc2C(F)(F)F)ccc1OC
InChIInChI=1S/C11H9F3N4O3/c1-20-8-4-3-6(5-7(8)9(19)21-2)18-10(11(12,13)14)15-16-17-18/h3-5H,1-2H3
InChIKeyYIPRHIMCNFZECO-UHFFFAOYSA-N
MW302.21 g/mol
LogP1.48
Rot. Bonds3

About methyl 2-methoxy-5-[5-(trifluoromethyl)tetrazol-1-yl]benzoate

methyl 2-methoxy-5-[5-(trifluoromethyl)tetrazol-1-yl]benzoate (PubChem CID 18464579) has the molecular formula C11H9F3N4O3 and a molecular weight of 302.21 g/mol. Its IUPAC name is methyl 2-methoxy-5-[5-(trifluoromethyl)tetrazol-1-yl]benzoate.

Molecular Properties

Compound Namemethyl 2-methoxy-5-[5-(trifluoromethyl)tetrazol-1-yl]benzoate
PubChem CID18464579
Molecular FormulaC11H9F3N4O3
Molecular Weight302.21 g/mol
Exact Mass302.06
IUPAC Namemethyl 2-methoxy-5-[5-(trifluoromethyl)tetrazol-1-yl]benzoate
SMILESCOC(=O)c1cc(-n2nnnc2C(F)(F)F)ccc1OC
InChIInChI=1S/C11H9F3N4O3/c1-20-8-4-3-6(5-7(8)9(19)21-2)18-10(11(12,13)14)15-16-17-18/h3-5H,1-2H3
InChIKeyYIPRHIMCNFZECO-UHFFFAOYSA-N
XLogP1.48
TPSA79.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.21
LogP ≤ 51.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

methyl 2-methoxy-5-(5-methylsulfonyltetrazol-1-yl)benzoate
CID 18464688
methyl 2-methoxy-5-(5-methylsulfanyltetrazol-1-yl)benzoate
CID 18464638
1-(3-bromo-4-methoxyphenyl)-5-(trifluoromethyl)tetrazole
CID 10947253
2-methoxy-5-[5-(trifluoromethyl)tetrazol-1-yl]benzonitrile
CID 85196378
3-[5-(trifluoromethyl)tetrazol-1-yl]phenol
CID 178199956
4-[5-(trifluoromethyl)tetrazol-1-yl]phenol
CID 21197249
[2-chloro-5-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]methyl 4-methylbenzoate
CID 54152245
[4-[5-(trifluoromethyl)tetrazol-1-yl]phenyl] 2-methylpropanoate
CID 24797877
1-phenyl-5-(trifluoromethyl)tetrazole
CID 11206655
dimethyl 4-(1-phenyltetrazol-5-yl)oxybenzene-1,3-dicarboxylate
CID 4969452
methyl 2-methoxy-5-(5-sulfanylidene-1H-1,2,4-triazol-4-yl)benzoate
CID 86583905
2-methoxy-5-[5-(3,3,3-trifluoropropanoyl)tetrazol-1-yl]benzaldehyde
CID 150473714

Frequently Asked Questions

What is the IUPAC name of methyl 2-methoxy-5-[5-(trifluoromethyl)tetrazol-1-yl]benzoate?
The IUPAC name of methyl 2-methoxy-5-[5-(trifluoromethyl)tetrazol-1-yl]benzoate (CID 18464579) is methyl 2-methoxy-5-[5-(trifluoromethyl)tetrazol-1-yl]benzoate.
What is the SMILES notation for methyl 2-methoxy-5-[5-(trifluoromethyl)tetrazol-1-yl]benzoate?
The canonical SMILES for methyl 2-methoxy-5-[5-(trifluoromethyl)tetrazol-1-yl]benzoate is COC(=O)c1cc(-n2nnnc2C(F)(F)F)ccc1OC.
What is the InChIKey of methyl 2-methoxy-5-[5-(trifluoromethyl)tetrazol-1-yl]benzoate?
The InChIKey is YIPRHIMCNFZECO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9F3N4O3/c1-20-8-4-3-6(5-7(8)9(19)21-2)18-10(11(12,13)14)15-16-17-18/h3-5H,1-2H3.
What are the key properties of methyl 2-methoxy-5-[5-(trifluoromethyl)tetrazol-1-yl]benzoate?
methyl 2-methoxy-5-[5-(trifluoromethyl)tetrazol-1-yl]benzoate has a molecular weight of 302.21 g/mol, XLogP of 1.48, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methoxy-5-[5-(trifluoromethyl)tetrazol-1-yl]benzoate is sourced from PubChem (CID 18464579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).