4-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]-1H-tetrazol-5-one

C9H6F4N4O2 — CID 135513824

IUPAC4-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]-1H-tetrazol-5-one
SMILESO=c1[nH]nnn1-c1ccc(OC(F)(F)C(F)F)cc1
InChIInChI=1S/C9H6F4N4O2/c10-7(11)9(12,13)19-6-3-1-5(2-4-6)17-8(18)14-15-16-17/h1-4,7H,(H,14,16,18)
InChIKeyKOBGQMYVGDSBGF-UHFFFAOYSA-N
MW278.17 g/mol
LogP1.19
Rot. Bonds4

About 4-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]-1H-tetrazol-5-one

4-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]-1H-tetrazol-5-one (PubChem CID 135513824) has the molecular formula C9H6F4N4O2 and a molecular weight of 278.17 g/mol. Its IUPAC name is 4-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]-1H-tetrazol-5-one.

Molecular Properties

Compound Name4-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]-1H-tetrazol-5-one
PubChem CID135513824
Molecular FormulaC9H6F4N4O2
Molecular Weight278.17 g/mol
Exact Mass278.04
IUPAC Name4-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]-1H-tetrazol-5-one
SMILESO=c1[nH]nnn1-c1ccc(OC(F)(F)C(F)F)cc1
InChIInChI=1S/C9H6F4N4O2/c10-7(11)9(12,13)19-6-3-1-5(2-4-6)17-8(18)14-15-16-17/h1-4,7H,(H,14,16,18)
InChIKeyKOBGQMYVGDSBGF-UHFFFAOYSA-N
XLogP1.19
TPSA72.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.17
LogP ≤ 51.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]-1H-tetrazol-5-one?
The IUPAC name of 4-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]-1H-tetrazol-5-one (CID 135513824) is 4-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]-1H-tetrazol-5-one.
What is the SMILES notation for 4-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]-1H-tetrazol-5-one?
The canonical SMILES for 4-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]-1H-tetrazol-5-one is O=c1[nH]nnn1-c1ccc(OC(F)(F)C(F)F)cc1.
What is the InChIKey of 4-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]-1H-tetrazol-5-one?
The InChIKey is KOBGQMYVGDSBGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6F4N4O2/c10-7(11)9(12,13)19-6-3-1-5(2-4-6)17-8(18)14-15-16-17/h1-4,7H,(H,14,16,18).
What are the key properties of 4-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]-1H-tetrazol-5-one?
4-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]-1H-tetrazol-5-one has a molecular weight of 278.17 g/mol, XLogP of 1.19, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]-1H-tetrazol-5-one is sourced from PubChem (CID 135513824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).