4-[2-[(2-fluoro-4,6-dimethylphenoxy)methyl]phenyl]-1H-tetrazol-5-one

C16H15FN4O2 — CID 136953509

IUPAC4-[2-[(2-fluoro-4,6-dimethylphenoxy)methyl]phenyl]-1H-tetrazol-5-one
SMILESCc1cc(C)c(OCc2ccccc2-n2nn[nH]c2=O)c(F)c1
InChIInChI=1S/C16H15FN4O2/c1-10-7-11(2)15(13(17)8-10)23-9-12-5-3-4-6-14(12)21-16(22)18-19-20-21/h3-8H,9H2,1-2H3,(H,18,20,22)
InChIKeyLGEBNYOUSUOKOL-UHFFFAOYSA-N
MW314.32 g/mol
LogP2.29
Rot. Bonds4

About 4-[2-[(2-fluoro-4,6-dimethylphenoxy)methyl]phenyl]-1H-tetrazol-5-one

4-[2-[(2-fluoro-4,6-dimethylphenoxy)methyl]phenyl]-1H-tetrazol-5-one (PubChem CID 136953509) has the molecular formula C16H15FN4O2 and a molecular weight of 314.32 g/mol. Its IUPAC name is 4-[2-[(2-fluoro-4,6-dimethylphenoxy)methyl]phenyl]-1H-tetrazol-5-one.

Molecular Properties

Compound Name4-[2-[(2-fluoro-4,6-dimethylphenoxy)methyl]phenyl]-1H-tetrazol-5-one
PubChem CID136953509
Molecular FormulaC16H15FN4O2
Molecular Weight314.32 g/mol
Exact Mass314.12
IUPAC Name4-[2-[(2-fluoro-4,6-dimethylphenoxy)methyl]phenyl]-1H-tetrazol-5-one
SMILESCc1cc(C)c(OCc2ccccc2-n2nn[nH]c2=O)c(F)c1
InChIInChI=1S/C16H15FN4O2/c1-10-7-11(2)15(13(17)8-10)23-9-12-5-3-4-6-14(12)21-16(22)18-19-20-21/h3-8H,9H2,1-2H3,(H,18,20,22)
InChIKeyLGEBNYOUSUOKOL-UHFFFAOYSA-N
XLogP2.29
TPSA72.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.32
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[(2-fluoro-4,6-dimethylphenoxy)methyl]phenyl]-1H-tetrazol-5-one?
The IUPAC name of 4-[2-[(2-fluoro-4,6-dimethylphenoxy)methyl]phenyl]-1H-tetrazol-5-one (CID 136953509) is 4-[2-[(2-fluoro-4,6-dimethylphenoxy)methyl]phenyl]-1H-tetrazol-5-one.
What is the SMILES notation for 4-[2-[(2-fluoro-4,6-dimethylphenoxy)methyl]phenyl]-1H-tetrazol-5-one?
The canonical SMILES for 4-[2-[(2-fluoro-4,6-dimethylphenoxy)methyl]phenyl]-1H-tetrazol-5-one is Cc1cc(C)c(OCc2ccccc2-n2nn[nH]c2=O)c(F)c1.
What is the InChIKey of 4-[2-[(2-fluoro-4,6-dimethylphenoxy)methyl]phenyl]-1H-tetrazol-5-one?
The InChIKey is LGEBNYOUSUOKOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15FN4O2/c1-10-7-11(2)15(13(17)8-10)23-9-12-5-3-4-6-14(12)21-16(22)18-19-20-21/h3-8H,9H2,1-2H3,(H,18,20,22).
What are the key properties of 4-[2-[(2-fluoro-4,6-dimethylphenoxy)methyl]phenyl]-1H-tetrazol-5-one?
4-[2-[(2-fluoro-4,6-dimethylphenoxy)methyl]phenyl]-1H-tetrazol-5-one has a molecular weight of 314.32 g/mol, XLogP of 2.29, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(2-fluoro-4,6-dimethylphenoxy)methyl]phenyl]-1H-tetrazol-5-one is sourced from PubChem (CID 136953509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).