4-[3-(difluoromethoxy)-2-methylphenyl]-1H-tetrazol-5-one

C9H8F2N4O2 — CID 136646206

IUPAC4-[3-(difluoromethoxy)-2-methylphenyl]-1H-tetrazol-5-one
SMILESCc1c(OC(F)F)cccc1-n1nn[nH]c1=O
InChIInChI=1S/C9H8F2N4O2/c1-5-6(15-9(16)12-13-14-15)3-2-4-7(5)17-8(10)11/h2-4,8H,1H3,(H,12,14,16)
InChIKeyFQJHTASBRQGAEC-UHFFFAOYSA-N
MW242.19 g/mol
LogP0.87
Rot. Bonds3

About 4-[3-(difluoromethoxy)-2-methylphenyl]-1H-tetrazol-5-one

4-[3-(difluoromethoxy)-2-methylphenyl]-1H-tetrazol-5-one (PubChem CID 136646206) has the molecular formula C9H8F2N4O2 and a molecular weight of 242.19 g/mol. Its IUPAC name is 4-[3-(difluoromethoxy)-2-methylphenyl]-1H-tetrazol-5-one.

Molecular Properties

Compound Name4-[3-(difluoromethoxy)-2-methylphenyl]-1H-tetrazol-5-one
PubChem CID136646206
Molecular FormulaC9H8F2N4O2
Molecular Weight242.19 g/mol
Exact Mass242.06
IUPAC Name4-[3-(difluoromethoxy)-2-methylphenyl]-1H-tetrazol-5-one
SMILESCc1c(OC(F)F)cccc1-n1nn[nH]c1=O
InChIInChI=1S/C9H8F2N4O2/c1-5-6(15-9(16)12-13-14-15)3-2-4-7(5)17-8(10)11/h2-4,8H,1H3,(H,12,14,16)
InChIKeyFQJHTASBRQGAEC-UHFFFAOYSA-N
XLogP0.87
TPSA72.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.19
LogP ≤ 50.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(difluoromethoxy)-2-methylphenyl]-1H-tetrazol-5-one?
The IUPAC name of 4-[3-(difluoromethoxy)-2-methylphenyl]-1H-tetrazol-5-one (CID 136646206) is 4-[3-(difluoromethoxy)-2-methylphenyl]-1H-tetrazol-5-one.
What is the SMILES notation for 4-[3-(difluoromethoxy)-2-methylphenyl]-1H-tetrazol-5-one?
The canonical SMILES for 4-[3-(difluoromethoxy)-2-methylphenyl]-1H-tetrazol-5-one is Cc1c(OC(F)F)cccc1-n1nn[nH]c1=O.
What is the InChIKey of 4-[3-(difluoromethoxy)-2-methylphenyl]-1H-tetrazol-5-one?
The InChIKey is FQJHTASBRQGAEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8F2N4O2/c1-5-6(15-9(16)12-13-14-15)3-2-4-7(5)17-8(10)11/h2-4,8H,1H3,(H,12,14,16).
What are the key properties of 4-[3-(difluoromethoxy)-2-methylphenyl]-1H-tetrazol-5-one?
4-[3-(difluoromethoxy)-2-methylphenyl]-1H-tetrazol-5-one has a molecular weight of 242.19 g/mol, XLogP of 0.87, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(difluoromethoxy)-2-methylphenyl]-1H-tetrazol-5-one is sourced from PubChem (CID 136646206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).