(Z)-2-cyclohexa-1,3-dien-1-yl-N-methyl-2-(methylideneamino)-1-[[4-(trifluoromethyl)phenyl]methoxy]ethenamine;2,2,2-trifluoroacetaldehyde

C20H20F6N2O2 — CID 143726698

IUPAC(Z)-2-cyclohexa-1,3-dien-1-yl-N-methyl-2-(methylideneamino)-1-[[4-(trifluoromethyl)phenyl]methoxy]ethenamine;2,2,2-trifluoroacetaldehyde
SMILESC=N/C(C1=CC=CCC1)=C(/NC)OCc1ccc(C(F)(F)F)cc1.O=CC(F)(F)F
InChIInChI=1S/C18H19F3N2O.C2HF3O/c1-22-16(14-6-4-3-5-7-14)17(23-2)24-12-13-8-10-15(11-9-13)18(19,20)21;3-2(4,5)1-6/h3-4,6,8-11,23H,1,5,7,12H2,2H3;1H/b17-16-;
InChIKeyRORBKTDULZPAFU-XYJRJTJESA-N
MW434.38 g/mol
LogP5.34
Rot. Bonds6

About (Z)-2-cyclohexa-1,3-dien-1-yl-N-methyl-2-(methylideneamino)-1-[[4-(trifluoromethyl)phenyl]methoxy]ethenamine;2,2,2-trifluoroacetaldehyde

(Z)-2-cyclohexa-1,3-dien-1-yl-N-methyl-2-(methylideneamino)-1-[[4-(trifluoromethyl)phenyl]methoxy]ethenamine;2,2,2-trifluoroacetaldehyde (PubChem CID 143726698) has the molecular formula C20H20F6N2O2 and a molecular weight of 434.38 g/mol. Its IUPAC name is (Z)-2-cyclohexa-1,3-dien-1-yl-N-methyl-2-(methylideneamino)-1-[[4-(trifluoromethyl)phenyl]methoxy]ethenamine;2,2,2-trifluoroacetaldehyde.

Molecular Properties

Compound Name(Z)-2-cyclohexa-1,3-dien-1-yl-N-methyl-2-(methylideneamino)-1-[[4-(trifluoromethyl)phenyl]methoxy]ethenamine;2,2,2-trifluoroacetaldehyde
PubChem CID143726698
Molecular FormulaC20H20F6N2O2
Molecular Weight434.38 g/mol
Exact Mass434.14
IUPAC Name(Z)-2-cyclohexa-1,3-dien-1-yl-N-methyl-2-(methylideneamino)-1-[[4-(trifluoromethyl)phenyl]methoxy]ethenamine;2,2,2-trifluoroacetaldehyde
SMILESC=N/C(C1=CC=CCC1)=C(/NC)OCc1ccc(C(F)(F)F)cc1.O=CC(F)(F)F
InChIInChI=1S/C18H19F3N2O.C2HF3O/c1-22-16(14-6-4-3-5-7-14)17(23-2)24-12-13-8-10-15(11-9-13)18(19,20)21;3-2(4,5)1-6/h3-4,6,8-11,23H,1,5,7,12H2,2H3;1H/b17-16-;
InChIKeyRORBKTDULZPAFU-XYJRJTJESA-N
XLogP5.34
TPSA50.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.38
LogP ≤ 55.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (Z)-2-cyclohexa-1,3-dien-1-yl-N-methyl-2-(methylideneamino)-1-[[4-(trifluoromethyl)phenyl]methoxy]ethenamine;2,2,2-trifluoroacetaldehyde?
The IUPAC name of (Z)-2-cyclohexa-1,3-dien-1-yl-N-methyl-2-(methylideneamino)-1-[[4-(trifluoromethyl)phenyl]methoxy]ethenamine;2,2,2-trifluoroacetaldehyde (CID 143726698) is (Z)-2-cyclohexa-1,3-dien-1-yl-N-methyl-2-(methylideneamino)-1-[[4-(trifluoromethyl)phenyl]methoxy]ethenamine;2,2,2-trifluoroacetaldehyde.
What is the SMILES notation for (Z)-2-cyclohexa-1,3-dien-1-yl-N-methyl-2-(methylideneamino)-1-[[4-(trifluoromethyl)phenyl]methoxy]ethenamine;2,2,2-trifluoroacetaldehyde?
The canonical SMILES for (Z)-2-cyclohexa-1,3-dien-1-yl-N-methyl-2-(methylideneamino)-1-[[4-(trifluoromethyl)phenyl]methoxy]ethenamine;2,2,2-trifluoroacetaldehyde is C=N/C(C1=CC=CCC1)=C(/NC)OCc1ccc(C(F)(F)F)cc1.O=CC(F)(F)F.
What is the InChIKey of (Z)-2-cyclohexa-1,3-dien-1-yl-N-methyl-2-(methylideneamino)-1-[[4-(trifluoromethyl)phenyl]methoxy]ethenamine;2,2,2-trifluoroacetaldehyde?
The InChIKey is RORBKTDULZPAFU-XYJRJTJESA-N. The full InChI is InChI=1S/C18H19F3N2O.C2HF3O/c1-22-16(14-6-4-3-5-7-14)17(23-2)24-12-13-8-10-15(11-9-13)18(19,20)21;3-2(4,5)1-6/h3-4,6,8-11,23H,1,5,7,12H2,2H3;1H/b17-16-;.
What are the key properties of (Z)-2-cyclohexa-1,3-dien-1-yl-N-methyl-2-(methylideneamino)-1-[[4-(trifluoromethyl)phenyl]methoxy]ethenamine;2,2,2-trifluoroacetaldehyde?
(Z)-2-cyclohexa-1,3-dien-1-yl-N-methyl-2-(methylideneamino)-1-[[4-(trifluoromethyl)phenyl]methoxy]ethenamine;2,2,2-trifluoroacetaldehyde has a molecular weight of 434.38 g/mol, XLogP of 5.34, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-cyclohexa-1,3-dien-1-yl-N-methyl-2-(methylideneamino)-1-[[4-(trifluoromethyl)phenyl]methoxy]ethenamine;2,2,2-trifluoroacetaldehyde is sourced from PubChem (CID 143726698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).