(E)-1-[4-fluoro-3-(trifluoromethyl)phenyl]-N-methoxy-2-[(Z)-[(1-methyltetrazol-5-yl)-phenylmethylidene]amino]oxyethanimine

C19H16F4N6O2 — CID 164577635

IUPAC(E)-1-[4-fluoro-3-(trifluoromethyl)phenyl]-N-methoxy-2-[(Z)-[(1-methyltetrazol-5-yl)-phenylmethylidene]amino]oxyethanimine
SMILESCO/N=C(/CO/N=C(/c1ccccc1)c1nnnn1C)c1ccc(F)c(C(F)(F)F)c1
InChIInChI=1S/C19H16F4N6O2/c1-29-18(24-27-28-29)17(12-6-4-3-5-7-12)26-31-11-16(25-30-2)13-8-9-15(20)14(10-13)19(21,22)23/h3-10H,11H2,1-2H3/b25-16-,26-17-
InChIKeyCEMUDMPRLOLXDL-XPKSCPAASA-N
MW436.37 g/mol
LogP3.19
Rot. Bonds7

About (E)-1-[4-fluoro-3-(trifluoromethyl)phenyl]-N-methoxy-2-[(Z)-[(1-methyltetrazol-5-yl)-phenylmethylidene]amino]oxyethanimine

(E)-1-[4-fluoro-3-(trifluoromethyl)phenyl]-N-methoxy-2-[(Z)-[(1-methyltetrazol-5-yl)-phenylmethylidene]amino]oxyethanimine (PubChem CID 164577635) has the molecular formula C19H16F4N6O2 and a molecular weight of 436.37 g/mol. Its IUPAC name is (E)-1-[4-fluoro-3-(trifluoromethyl)phenyl]-N-methoxy-2-[(Z)-[(1-methyltetrazol-5-yl)-phenylmethylidene]amino]oxyethanimine.

Molecular Properties

Compound Name(E)-1-[4-fluoro-3-(trifluoromethyl)phenyl]-N-methoxy-2-[(Z)-[(1-methyltetrazol-5-yl)-phenylmethylidene]amino]oxyethanimine
PubChem CID164577635
Molecular FormulaC19H16F4N6O2
Molecular Weight436.37 g/mol
Exact Mass436.13
IUPAC Name(E)-1-[4-fluoro-3-(trifluoromethyl)phenyl]-N-methoxy-2-[(Z)-[(1-methyltetrazol-5-yl)-phenylmethylidene]amino]oxyethanimine
SMILESCO/N=C(/CO/N=C(/c1ccccc1)c1nnnn1C)c1ccc(F)c(C(F)(F)F)c1
InChIInChI=1S/C19H16F4N6O2/c1-29-18(24-27-28-29)17(12-6-4-3-5-7-12)26-31-11-16(25-30-2)13-8-9-15(20)14(10-13)19(21,22)23/h3-10H,11H2,1-2H3/b25-16-,26-17-
InChIKeyCEMUDMPRLOLXDL-XPKSCPAASA-N
XLogP3.19
TPSA86.78 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.37
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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 (E)-1-[4-fluoro-3-(trifluoromethyl)phenyl]-N-methoxy-2-[(Z)-[(1-methyltetrazol-5-yl)-phenylmethylidene]amino]oxyethanimine?
The IUPAC name of (E)-1-[4-fluoro-3-(trifluoromethyl)phenyl]-N-methoxy-2-[(Z)-[(1-methyltetrazol-5-yl)-phenylmethylidene]amino]oxyethanimine (CID 164577635) is (E)-1-[4-fluoro-3-(trifluoromethyl)phenyl]-N-methoxy-2-[(Z)-[(1-methyltetrazol-5-yl)-phenylmethylidene]amino]oxyethanimine.
What is the SMILES notation for (E)-1-[4-fluoro-3-(trifluoromethyl)phenyl]-N-methoxy-2-[(Z)-[(1-methyltetrazol-5-yl)-phenylmethylidene]amino]oxyethanimine?
The canonical SMILES for (E)-1-[4-fluoro-3-(trifluoromethyl)phenyl]-N-methoxy-2-[(Z)-[(1-methyltetrazol-5-yl)-phenylmethylidene]amino]oxyethanimine is CO/N=C(/CO/N=C(/c1ccccc1)c1nnnn1C)c1ccc(F)c(C(F)(F)F)c1.
What is the InChIKey of (E)-1-[4-fluoro-3-(trifluoromethyl)phenyl]-N-methoxy-2-[(Z)-[(1-methyltetrazol-5-yl)-phenylmethylidene]amino]oxyethanimine?
The InChIKey is CEMUDMPRLOLXDL-XPKSCPAASA-N. The full InChI is InChI=1S/C19H16F4N6O2/c1-29-18(24-27-28-29)17(12-6-4-3-5-7-12)26-31-11-16(25-30-2)13-8-9-15(20)14(10-13)19(21,22)23/h3-10H,11H2,1-2H3/b25-16-,26-17-.
What are the key properties of (E)-1-[4-fluoro-3-(trifluoromethyl)phenyl]-N-methoxy-2-[(Z)-[(1-methyltetrazol-5-yl)-phenylmethylidene]amino]oxyethanimine?
(E)-1-[4-fluoro-3-(trifluoromethyl)phenyl]-N-methoxy-2-[(Z)-[(1-methyltetrazol-5-yl)-phenylmethylidene]amino]oxyethanimine has a molecular weight of 436.37 g/mol, XLogP of 3.19, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[4-fluoro-3-(trifluoromethyl)phenyl]-N-methoxy-2-[(Z)-[(1-methyltetrazol-5-yl)-phenylmethylidene]amino]oxyethanimine is sourced from PubChem (CID 164577635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).