(E)-1-[4-[2-chloro-4-(trifluoromethyl)phenoxy]-2-ethoxyphenyl]-N-methoxymethanimine

C17H15ClF3NO3 — CID 15022452

IUPAC(E)-1-[4-[2-chloro-4-(trifluoromethyl)phenoxy]-2-ethoxyphenyl]-N-methoxymethanimine
SMILESCCOc1cc(Oc2ccc(C(F)(F)F)cc2Cl)ccc1/C=N/OC
InChIInChI=1S/C17H15ClF3NO3/c1-3-24-16-9-13(6-4-11(16)10-22-23-2)25-15-7-5-12(8-14(15)18)17(19,20)21/h4-10H,3H2,1-2H3/b22-10+
InChIKeyLTAFHACCEICILL-LSHDLFTRSA-N
MW373.76 g/mol
LogP5.53
Rot. Bonds6

About (E)-1-[4-[2-chloro-4-(trifluoromethyl)phenoxy]-2-ethoxyphenyl]-N-methoxymethanimine

(E)-1-[4-[2-chloro-4-(trifluoromethyl)phenoxy]-2-ethoxyphenyl]-N-methoxymethanimine (PubChem CID 15022452) has the molecular formula C17H15ClF3NO3 and a molecular weight of 373.76 g/mol. Its IUPAC name is (E)-1-[4-[2-chloro-4-(trifluoromethyl)phenoxy]-2-ethoxyphenyl]-N-methoxymethanimine.

Molecular Properties

Compound Name(E)-1-[4-[2-chloro-4-(trifluoromethyl)phenoxy]-2-ethoxyphenyl]-N-methoxymethanimine
PubChem CID15022452
Molecular FormulaC17H15ClF3NO3
Molecular Weight373.76 g/mol
Exact Mass373.07
IUPAC Name(E)-1-[4-[2-chloro-4-(trifluoromethyl)phenoxy]-2-ethoxyphenyl]-N-methoxymethanimine
SMILESCCOc1cc(Oc2ccc(C(F)(F)F)cc2Cl)ccc1/C=N/OC
InChIInChI=1S/C17H15ClF3NO3/c1-3-24-16-9-13(6-4-11(16)10-22-23-2)25-15-7-5-12(8-14(15)18)17(19,20)21/h4-10H,3H2,1-2H3/b22-10+
InChIKeyLTAFHACCEICILL-LSHDLFTRSA-N
XLogP5.53
TPSA40.05 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500373.76
LogP ≤ 55.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-[2-chloro-4-(trifluoromethyl)phenoxy]-2-ethoxyphenyl]-N-methoxymethanimine?
The IUPAC name of (E)-1-[4-[2-chloro-4-(trifluoromethyl)phenoxy]-2-ethoxyphenyl]-N-methoxymethanimine (CID 15022452) is (E)-1-[4-[2-chloro-4-(trifluoromethyl)phenoxy]-2-ethoxyphenyl]-N-methoxymethanimine.
What is the SMILES notation for (E)-1-[4-[2-chloro-4-(trifluoromethyl)phenoxy]-2-ethoxyphenyl]-N-methoxymethanimine?
The canonical SMILES for (E)-1-[4-[2-chloro-4-(trifluoromethyl)phenoxy]-2-ethoxyphenyl]-N-methoxymethanimine is CCOc1cc(Oc2ccc(C(F)(F)F)cc2Cl)ccc1/C=N/OC.
What is the InChIKey of (E)-1-[4-[2-chloro-4-(trifluoromethyl)phenoxy]-2-ethoxyphenyl]-N-methoxymethanimine?
The InChIKey is LTAFHACCEICILL-LSHDLFTRSA-N. The full InChI is InChI=1S/C17H15ClF3NO3/c1-3-24-16-9-13(6-4-11(16)10-22-23-2)25-15-7-5-12(8-14(15)18)17(19,20)21/h4-10H,3H2,1-2H3/b22-10+.
What are the key properties of (E)-1-[4-[2-chloro-4-(trifluoromethyl)phenoxy]-2-ethoxyphenyl]-N-methoxymethanimine?
(E)-1-[4-[2-chloro-4-(trifluoromethyl)phenoxy]-2-ethoxyphenyl]-N-methoxymethanimine has a molecular weight of 373.76 g/mol, XLogP of 5.53, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[4-[2-chloro-4-(trifluoromethyl)phenoxy]-2-ethoxyphenyl]-N-methoxymethanimine is sourced from PubChem (CID 15022452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).