methyl 3-fluoro-4-[[(1-methyltetrazol-5-yl)amino]methyl]benzoate

C11H12FN5O2 — CID 167797945

IUPACmethyl 3-fluoro-4-[[(1-methyltetrazol-5-yl)amino]methyl]benzoate
SMILESCOC(=O)c1ccc(CNc2nnnn2C)c(F)c1
InChIInChI=1S/C11H12FN5O2/c1-17-11(14-15-16-17)13-6-8-4-3-7(5-9(8)12)10(18)19-2/h3-5H,6H2,1-2H3,(H,13,14,16)
InChIKeyHLJYXQWAVKUHRW-UHFFFAOYSA-N
MW265.25 g/mol
LogP0.75
Rot. Bonds4

About methyl 3-fluoro-4-[[(1-methyltetrazol-5-yl)amino]methyl]benzoate

methyl 3-fluoro-4-[[(1-methyltetrazol-5-yl)amino]methyl]benzoate (PubChem CID 167797945) has the molecular formula C11H12FN5O2 and a molecular weight of 265.25 g/mol. Its IUPAC name is methyl 3-fluoro-4-[[(1-methyltetrazol-5-yl)amino]methyl]benzoate.

Molecular Properties

Compound Namemethyl 3-fluoro-4-[[(1-methyltetrazol-5-yl)amino]methyl]benzoate
PubChem CID167797945
Molecular FormulaC11H12FN5O2
Molecular Weight265.25 g/mol
Exact Mass265.10
IUPAC Namemethyl 3-fluoro-4-[[(1-methyltetrazol-5-yl)amino]methyl]benzoate
SMILESCOC(=O)c1ccc(CNc2nnnn2C)c(F)c1
InChIInChI=1S/C11H12FN5O2/c1-17-11(14-15-16-17)13-6-8-4-3-7(5-9(8)12)10(18)19-2/h3-5H,6H2,1-2H3,(H,13,14,16)
InChIKeyHLJYXQWAVKUHRW-UHFFFAOYSA-N
XLogP0.75
TPSA81.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.25
LogP ≤ 50.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

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3-chloro-4-methylaniline;methyl 4-[(3-chloro-4-methylanilino)methyl]-3-fluorobenzoate
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methyl 3-fluoro-4-[(3-fluorophenyl)methyl]benzoate
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methyl 3-bromo-4-[(3-bromo-4-fluoroanilino)methyl]benzoate
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CID 102766440

Frequently Asked Questions

What is the IUPAC name of methyl 3-fluoro-4-[[(1-methyltetrazol-5-yl)amino]methyl]benzoate?
The IUPAC name of methyl 3-fluoro-4-[[(1-methyltetrazol-5-yl)amino]methyl]benzoate (CID 167797945) is methyl 3-fluoro-4-[[(1-methyltetrazol-5-yl)amino]methyl]benzoate.
What is the SMILES notation for methyl 3-fluoro-4-[[(1-methyltetrazol-5-yl)amino]methyl]benzoate?
The canonical SMILES for methyl 3-fluoro-4-[[(1-methyltetrazol-5-yl)amino]methyl]benzoate is COC(=O)c1ccc(CNc2nnnn2C)c(F)c1.
What is the InChIKey of methyl 3-fluoro-4-[[(1-methyltetrazol-5-yl)amino]methyl]benzoate?
The InChIKey is HLJYXQWAVKUHRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12FN5O2/c1-17-11(14-15-16-17)13-6-8-4-3-7(5-9(8)12)10(18)19-2/h3-5H,6H2,1-2H3,(H,13,14,16).
What are the key properties of methyl 3-fluoro-4-[[(1-methyltetrazol-5-yl)amino]methyl]benzoate?
methyl 3-fluoro-4-[[(1-methyltetrazol-5-yl)amino]methyl]benzoate has a molecular weight of 265.25 g/mol, XLogP of 0.75, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-fluoro-4-[[(1-methyltetrazol-5-yl)amino]methyl]benzoate is sourced from PubChem (CID 167797945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).