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

C20H19F5N2O — CID 19368700

IUPAC(E)-1-(4-butylphenyl)-N-[(E)-[3,5-difluoro-4-(2,2,2-trifluoroethoxy)phenyl]methylideneamino]methanimine
SMILESCCCCc1ccc(/C=N/N=C/c2cc(F)c(OCC(F)(F)F)c(F)c2)cc1
InChIInChI=1S/C20H19F5N2O/c1-2-3-4-14-5-7-15(8-6-14)11-26-27-12-16-9-17(21)19(18(22)10-16)28-13-20(23,24)25/h5-12H,2-4,13H2,1H3/b26-11+,27-12+
InChIKeyPPOOOTIUZZYXOB-LYXAAFRTSA-N
MW398.38 g/mol
LogP5.70
Rot. Bonds8

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

(E)-1-(4-butylphenyl)-N-[(E)-[3,5-difluoro-4-(2,2,2-trifluoroethoxy)phenyl]methylideneamino]methanimine (PubChem CID 19368700) has the molecular formula C20H19F5N2O and a molecular weight of 398.38 g/mol. Its IUPAC name is (E)-1-(4-butylphenyl)-N-[(E)-[3,5-difluoro-4-(2,2,2-trifluoroethoxy)phenyl]methylideneamino]methanimine.

Molecular Properties

Compound Name(E)-1-(4-butylphenyl)-N-[(E)-[3,5-difluoro-4-(2,2,2-trifluoroethoxy)phenyl]methylideneamino]methanimine
PubChem CID19368700
Molecular FormulaC20H19F5N2O
Molecular Weight398.38 g/mol
Exact Mass398.14
IUPAC Name(E)-1-(4-butylphenyl)-N-[(E)-[3,5-difluoro-4-(2,2,2-trifluoroethoxy)phenyl]methylideneamino]methanimine
SMILESCCCCc1ccc(/C=N/N=C/c2cc(F)c(OCC(F)(F)F)c(F)c2)cc1
InChIInChI=1S/C20H19F5N2O/c1-2-3-4-14-5-7-15(8-6-14)11-26-27-12-16-9-17(21)19(18(22)10-16)28-13-20(23,24)25/h5-12H,2-4,13H2,1H3/b26-11+,27-12+
InChIKeyPPOOOTIUZZYXOB-LYXAAFRTSA-N
XLogP5.70
TPSA33.95 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.38
LogP ≤ 55.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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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Related Compounds

(E)-N-[(E)-[3,5-difluoro-4-(2,2,2-trifluoroethoxy)phenyl]methylideneamino]-1-(4-ethylphenyl)methanimine
CID 19368359
(E)-1-(4-butylphenyl)-N-[(E)-[3-fluoro-4-(2,2,2-trifluoroethoxy)phenyl]methylideneamino]methanimine
CID 19368957
(E)-1-(4-butylphenyl)-N-[(E)-(3,5-difluoro-4-methoxyphenyl)methylideneamino]methanimine
CID 19368243
1-(4-butylphenyl)-N-[[3,5-difluoro-4-(trifluoromethoxy)phenyl]methylideneamino]methanimine;N-[[3,5-difluoro-4-(trifluoromethoxy)phenyl]methylideneamino]-1-(4-propylphenyl)methanimine
CID 173276638
(E)-N-[(E)-[3,5-difluoro-4-(2,2,2-trifluoroethoxy)phenyl]methylideneamino]-1-(4-methoxyphenyl)methanimine
CID 19368822
1-(4-butylphenyl)-N-[(4-ethyl-3,5-difluorophenyl)methylideneamino]methanimine
CID 54200575
(E)-N-[(E)-[4-(difluoromethoxy)-3,5-difluorophenyl]methylideneamino]-1-(4-pentylphenyl)methanimine
CID 19368311
N-[(3,5-difluoro-4-methylphenyl)methylideneamino]-1-(4-pentylphenyl)methanimine
CID 54337056
1-(4-butylphenyl)-N-[(4-fluorophenyl)methylideneamino]methanimine
CID 140983623
(E)-N-[(E)-(4-butyl-2-fluorophenyl)methylideneamino]-1-[4-(trifluoromethyl)phenyl]methanimine
CID 19368380
(E)-N-[(E)-(3-fluoro-4-methylphenyl)methylideneamino]-1-(4-pentylphenyl)methanimine
CID 19368301
N-[[3-fluoro-4-(trifluoromethyl)phenyl]methylideneamino]-1-(4-propylphenyl)methanimine
CID 54079690

Frequently Asked Questions

What is the IUPAC name of (E)-1-(4-butylphenyl)-N-[(E)-[3,5-difluoro-4-(2,2,2-trifluoroethoxy)phenyl]methylideneamino]methanimine?
The IUPAC name of (E)-1-(4-butylphenyl)-N-[(E)-[3,5-difluoro-4-(2,2,2-trifluoroethoxy)phenyl]methylideneamino]methanimine (CID 19368700) is (E)-1-(4-butylphenyl)-N-[(E)-[3,5-difluoro-4-(2,2,2-trifluoroethoxy)phenyl]methylideneamino]methanimine.
What is the SMILES notation for (E)-1-(4-butylphenyl)-N-[(E)-[3,5-difluoro-4-(2,2,2-trifluoroethoxy)phenyl]methylideneamino]methanimine?
The canonical SMILES for (E)-1-(4-butylphenyl)-N-[(E)-[3,5-difluoro-4-(2,2,2-trifluoroethoxy)phenyl]methylideneamino]methanimine is CCCCc1ccc(/C=N/N=C/c2cc(F)c(OCC(F)(F)F)c(F)c2)cc1.
What is the InChIKey of (E)-1-(4-butylphenyl)-N-[(E)-[3,5-difluoro-4-(2,2,2-trifluoroethoxy)phenyl]methylideneamino]methanimine?
The InChIKey is PPOOOTIUZZYXOB-LYXAAFRTSA-N. The full InChI is InChI=1S/C20H19F5N2O/c1-2-3-4-14-5-7-15(8-6-14)11-26-27-12-16-9-17(21)19(18(22)10-16)28-13-20(23,24)25/h5-12H,2-4,13H2,1H3/b26-11+,27-12+.
What are the key properties of (E)-1-(4-butylphenyl)-N-[(E)-[3,5-difluoro-4-(2,2,2-trifluoroethoxy)phenyl]methylideneamino]methanimine?
(E)-1-(4-butylphenyl)-N-[(E)-[3,5-difluoro-4-(2,2,2-trifluoroethoxy)phenyl]methylideneamino]methanimine has a molecular weight of 398.38 g/mol, XLogP of 5.70, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(4-butylphenyl)-N-[(E)-[3,5-difluoro-4-(2,2,2-trifluoroethoxy)phenyl]methylideneamino]methanimine is sourced from PubChem (CID 19368700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).