(E)-N-[(E)-[3,5-difluoro-4-(2,2,2-trifluoroethoxy)phenyl]methylideneamino]-1-(4-methoxyphenyl)methanimine

C17H13F5N2O2 — CID 19368822

IUPAC(E)-N-[(E)-[3,5-difluoro-4-(2,2,2-trifluoroethoxy)phenyl]methylideneamino]-1-(4-methoxyphenyl)methanimine
SMILESCOc1ccc(/C=N/N=C/c2cc(F)c(OCC(F)(F)F)c(F)c2)cc1
InChIInChI=1S/C17H13F5N2O2/c1-25-13-4-2-11(3-5-13)8-23-24-9-12-6-14(18)16(15(19)7-12)26-10-17(20,21)22/h2-9H,10H2,1H3/b23-8+,24-9+
InChIKeyISOFDQLAMGQBQW-NBBXXHIDSA-N
MW372.29 g/mol
LogP4.37
Rot. Bonds6

About (E)-N-[(E)-[3,5-difluoro-4-(2,2,2-trifluoroethoxy)phenyl]methylideneamino]-1-(4-methoxyphenyl)methanimine

(E)-N-[(E)-[3,5-difluoro-4-(2,2,2-trifluoroethoxy)phenyl]methylideneamino]-1-(4-methoxyphenyl)methanimine (PubChem CID 19368822) has the molecular formula C17H13F5N2O2 and a molecular weight of 372.29 g/mol. Its IUPAC name is (E)-N-[(E)-[3,5-difluoro-4-(2,2,2-trifluoroethoxy)phenyl]methylideneamino]-1-(4-methoxyphenyl)methanimine.

Molecular Properties

Compound Name(E)-N-[(E)-[3,5-difluoro-4-(2,2,2-trifluoroethoxy)phenyl]methylideneamino]-1-(4-methoxyphenyl)methanimine
PubChem CID19368822
Molecular FormulaC17H13F5N2O2
Molecular Weight372.29 g/mol
Exact Mass372.09
IUPAC Name(E)-N-[(E)-[3,5-difluoro-4-(2,2,2-trifluoroethoxy)phenyl]methylideneamino]-1-(4-methoxyphenyl)methanimine
SMILESCOc1ccc(/C=N/N=C/c2cc(F)c(OCC(F)(F)F)c(F)c2)cc1
InChIInChI=1S/C17H13F5N2O2/c1-25-13-4-2-11(3-5-13)8-23-24-9-12-6-14(18)16(15(19)7-12)26-10-17(20,21)22/h2-9H,10H2,1H3/b23-8+,24-9+
InChIKeyISOFDQLAMGQBQW-NBBXXHIDSA-N
XLogP4.37
TPSA43.18 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.29
LogP ≤ 54.37
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)-N-[(E)-[3,5-difluoro-4-(2,2,2-trifluoroethoxy)phenyl]methylideneamino]-1-(4-methoxyphenyl)methanimine?
The IUPAC name of (E)-N-[(E)-[3,5-difluoro-4-(2,2,2-trifluoroethoxy)phenyl]methylideneamino]-1-(4-methoxyphenyl)methanimine (CID 19368822) is (E)-N-[(E)-[3,5-difluoro-4-(2,2,2-trifluoroethoxy)phenyl]methylideneamino]-1-(4-methoxyphenyl)methanimine.
What is the SMILES notation for (E)-N-[(E)-[3,5-difluoro-4-(2,2,2-trifluoroethoxy)phenyl]methylideneamino]-1-(4-methoxyphenyl)methanimine?
The canonical SMILES for (E)-N-[(E)-[3,5-difluoro-4-(2,2,2-trifluoroethoxy)phenyl]methylideneamino]-1-(4-methoxyphenyl)methanimine is COc1ccc(/C=N/N=C/c2cc(F)c(OCC(F)(F)F)c(F)c2)cc1.
What is the InChIKey of (E)-N-[(E)-[3,5-difluoro-4-(2,2,2-trifluoroethoxy)phenyl]methylideneamino]-1-(4-methoxyphenyl)methanimine?
The InChIKey is ISOFDQLAMGQBQW-NBBXXHIDSA-N. The full InChI is InChI=1S/C17H13F5N2O2/c1-25-13-4-2-11(3-5-13)8-23-24-9-12-6-14(18)16(15(19)7-12)26-10-17(20,21)22/h2-9H,10H2,1H3/b23-8+,24-9+.
What are the key properties of (E)-N-[(E)-[3,5-difluoro-4-(2,2,2-trifluoroethoxy)phenyl]methylideneamino]-1-(4-methoxyphenyl)methanimine?
(E)-N-[(E)-[3,5-difluoro-4-(2,2,2-trifluoroethoxy)phenyl]methylideneamino]-1-(4-methoxyphenyl)methanimine has a molecular weight of 372.29 g/mol, XLogP of 4.37, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[(E)-[3,5-difluoro-4-(2,2,2-trifluoroethoxy)phenyl]methylideneamino]-1-(4-methoxyphenyl)methanimine is sourced from PubChem (CID 19368822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).