4-[2-[(butan-2-ylideneamino)oxymethyl]-3-(difluoromethyl)phenyl]-1H-tetrazol-5-one

C13H15F2N5O2 — CID 136928856

IUPAC4-[2-[(butan-2-ylideneamino)oxymethyl]-3-(difluoromethyl)phenyl]-1H-tetrazol-5-one
SMILESCCC(C)=NOCc1c(C(F)F)cccc1-n1nn[nH]c1=O
InChIInChI=1S/C13H15F2N5O2/c1-3-8(2)17-22-7-10-9(12(14)15)5-4-6-11(10)20-13(21)16-18-19-20/h4-6,12H,3,7H2,1-2H3,(H,16,19,21)
InChIKeyBGCMSZIURXYVAN-UHFFFAOYSA-N
MW311.29 g/mol
LogP2.20
Rot. Bonds6

About 4-[2-[(butan-2-ylideneamino)oxymethyl]-3-(difluoromethyl)phenyl]-1H-tetrazol-5-one

4-[2-[(butan-2-ylideneamino)oxymethyl]-3-(difluoromethyl)phenyl]-1H-tetrazol-5-one (PubChem CID 136928856) has the molecular formula C13H15F2N5O2 and a molecular weight of 311.29 g/mol. Its IUPAC name is 4-[2-[(butan-2-ylideneamino)oxymethyl]-3-(difluoromethyl)phenyl]-1H-tetrazol-5-one.

Molecular Properties

Compound Name4-[2-[(butan-2-ylideneamino)oxymethyl]-3-(difluoromethyl)phenyl]-1H-tetrazol-5-one
PubChem CID136928856
Molecular FormulaC13H15F2N5O2
Molecular Weight311.29 g/mol
Exact Mass311.12
IUPAC Name4-[2-[(butan-2-ylideneamino)oxymethyl]-3-(difluoromethyl)phenyl]-1H-tetrazol-5-one
SMILESCCC(C)=NOCc1c(C(F)F)cccc1-n1nn[nH]c1=O
InChIInChI=1S/C13H15F2N5O2/c1-3-8(2)17-22-7-10-9(12(14)15)5-4-6-11(10)20-13(21)16-18-19-20/h4-6,12H,3,7H2,1-2H3,(H,16,19,21)
InChIKeyBGCMSZIURXYVAN-UHFFFAOYSA-N
XLogP2.20
TPSA85.16 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.29
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[(butan-2-ylideneamino)oxymethyl]-3-(difluoromethyl)phenyl]-1H-tetrazol-5-one?
The IUPAC name of 4-[2-[(butan-2-ylideneamino)oxymethyl]-3-(difluoromethyl)phenyl]-1H-tetrazol-5-one (CID 136928856) is 4-[2-[(butan-2-ylideneamino)oxymethyl]-3-(difluoromethyl)phenyl]-1H-tetrazol-5-one.
What is the SMILES notation for 4-[2-[(butan-2-ylideneamino)oxymethyl]-3-(difluoromethyl)phenyl]-1H-tetrazol-5-one?
The canonical SMILES for 4-[2-[(butan-2-ylideneamino)oxymethyl]-3-(difluoromethyl)phenyl]-1H-tetrazol-5-one is CCC(C)=NOCc1c(C(F)F)cccc1-n1nn[nH]c1=O.
What is the InChIKey of 4-[2-[(butan-2-ylideneamino)oxymethyl]-3-(difluoromethyl)phenyl]-1H-tetrazol-5-one?
The InChIKey is BGCMSZIURXYVAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F2N5O2/c1-3-8(2)17-22-7-10-9(12(14)15)5-4-6-11(10)20-13(21)16-18-19-20/h4-6,12H,3,7H2,1-2H3,(H,16,19,21).
What are the key properties of 4-[2-[(butan-2-ylideneamino)oxymethyl]-3-(difluoromethyl)phenyl]-1H-tetrazol-5-one?
4-[2-[(butan-2-ylideneamino)oxymethyl]-3-(difluoromethyl)phenyl]-1H-tetrazol-5-one has a molecular weight of 311.29 g/mol, XLogP of 2.20, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(butan-2-ylideneamino)oxymethyl]-3-(difluoromethyl)phenyl]-1H-tetrazol-5-one is sourced from PubChem (CID 136928856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).