1-[2-[[1-[2-fluoro-3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]-3-methylphenyl]-4-methyltetrazol-5-one

C19H17F4N5O2 — CID 90192754

IUPAC1-[2-[[1-[2-fluoro-3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]-3-methylphenyl]-4-methyltetrazol-5-one
SMILESCC(=NOCc1c(C)cccc1-n1nnn(C)c1=O)c1cccc(C(F)(F)F)c1F
InChIInChI=1S/C19H17F4N5O2/c1-11-6-4-9-16(28-18(29)27(3)25-26-28)14(11)10-30-24-12(2)13-7-5-8-15(17(13)20)19(21,22)23/h4-9H,10H2,1-3H3
InChIKeyAZBKPVWTLKKWAO-UHFFFAOYSA-N
MW423.37 g/mol
LogP3.37
Rot. Bonds5

About 1-[2-[[1-[2-fluoro-3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]-3-methylphenyl]-4-methyltetrazol-5-one

1-[2-[[1-[2-fluoro-3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]-3-methylphenyl]-4-methyltetrazol-5-one (PubChem CID 90192754) has the molecular formula C19H17F4N5O2 and a molecular weight of 423.37 g/mol. Its IUPAC name is 1-[2-[[1-[2-fluoro-3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]-3-methylphenyl]-4-methyltetrazol-5-one.

Molecular Properties

Compound Name1-[2-[[1-[2-fluoro-3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]-3-methylphenyl]-4-methyltetrazol-5-one
PubChem CID90192754
Molecular FormulaC19H17F4N5O2
Molecular Weight423.37 g/mol
Exact Mass423.13
IUPAC Name1-[2-[[1-[2-fluoro-3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]-3-methylphenyl]-4-methyltetrazol-5-one
SMILESCC(=NOCc1c(C)cccc1-n1nnn(C)c1=O)c1cccc(C(F)(F)F)c1F
InChIInChI=1S/C19H17F4N5O2/c1-11-6-4-9-16(28-18(29)27(3)25-26-28)14(11)10-30-24-12(2)13-7-5-8-15(17(13)20)19(21,22)23/h4-9H,10H2,1-3H3
InChIKeyAZBKPVWTLKKWAO-UHFFFAOYSA-N
XLogP3.37
TPSA74.30 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.37
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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 1-[2-[[1-[2-fluoro-3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]-3-methylphenyl]-4-methyltetrazol-5-one?
The IUPAC name of 1-[2-[[1-[2-fluoro-3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]-3-methylphenyl]-4-methyltetrazol-5-one (CID 90192754) is 1-[2-[[1-[2-fluoro-3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]-3-methylphenyl]-4-methyltetrazol-5-one.
What is the SMILES notation for 1-[2-[[1-[2-fluoro-3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]-3-methylphenyl]-4-methyltetrazol-5-one?
The canonical SMILES for 1-[2-[[1-[2-fluoro-3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]-3-methylphenyl]-4-methyltetrazol-5-one is CC(=NOCc1c(C)cccc1-n1nnn(C)c1=O)c1cccc(C(F)(F)F)c1F.
What is the InChIKey of 1-[2-[[1-[2-fluoro-3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]-3-methylphenyl]-4-methyltetrazol-5-one?
The InChIKey is AZBKPVWTLKKWAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17F4N5O2/c1-11-6-4-9-16(28-18(29)27(3)25-26-28)14(11)10-30-24-12(2)13-7-5-8-15(17(13)20)19(21,22)23/h4-9H,10H2,1-3H3.
What are the key properties of 1-[2-[[1-[2-fluoro-3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]-3-methylphenyl]-4-methyltetrazol-5-one?
1-[2-[[1-[2-fluoro-3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]-3-methylphenyl]-4-methyltetrazol-5-one has a molecular weight of 423.37 g/mol, XLogP of 3.37, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[[1-[2-fluoro-3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]-3-methylphenyl]-4-methyltetrazol-5-one is sourced from PubChem (CID 90192754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).