N-methyl-N-[(E)-[2-[(Z)-N-(N-methylanilino)-C-(trifluoromethyl)carbonimidoyl]-1-benzofuran-5-yl]methylideneamino]aniline

C25H21F3N4O — CID 20641048

IUPACN-methyl-N-[(E)-[2-[(Z)-N-(N-methylanilino)-C-(trifluoromethyl)carbonimidoyl]-1-benzofuran-5-yl]methylideneamino]aniline
SMILESCN(/N=C(/c1cc2cc(/C=N/N(C)c3ccccc3)ccc2o1)C(F)(F)F)c1ccccc1
InChIInChI=1S/C25H21F3N4O/c1-31(20-9-5-3-6-10-20)29-17-18-13-14-22-19(15-18)16-23(33-22)24(25(26,27)28)30-32(2)21-11-7-4-8-12-21/h3-17H,1-2H3/b29-17+,30-24-
InChIKeyFWZZQTJYFOANHA-FWUBVTSKSA-N
MW450.46 g/mol
LogP6.31
Rot. Bonds6

About N-methyl-N-[(E)-[2-[(Z)-N-(N-methylanilino)-C-(trifluoromethyl)carbonimidoyl]-1-benzofuran-5-yl]methylideneamino]aniline

N-methyl-N-[(E)-[2-[(Z)-N-(N-methylanilino)-C-(trifluoromethyl)carbonimidoyl]-1-benzofuran-5-yl]methylideneamino]aniline (PubChem CID 20641048) has the molecular formula C25H21F3N4O and a molecular weight of 450.46 g/mol. Its IUPAC name is N-methyl-N-[(E)-[2-[(Z)-N-(N-methylanilino)-C-(trifluoromethyl)carbonimidoyl]-1-benzofuran-5-yl]methylideneamino]aniline.

Molecular Properties

Compound NameN-methyl-N-[(E)-[2-[(Z)-N-(N-methylanilino)-C-(trifluoromethyl)carbonimidoyl]-1-benzofuran-5-yl]methylideneamino]aniline
PubChem CID20641048
Molecular FormulaC25H21F3N4O
Molecular Weight450.46 g/mol
Exact Mass450.17
IUPAC NameN-methyl-N-[(E)-[2-[(Z)-N-(N-methylanilino)-C-(trifluoromethyl)carbonimidoyl]-1-benzofuran-5-yl]methylideneamino]aniline
SMILESCN(/N=C(/c1cc2cc(/C=N/N(C)c3ccccc3)ccc2o1)C(F)(F)F)c1ccccc1
InChIInChI=1S/C25H21F3N4O/c1-31(20-9-5-3-6-10-20)29-17-18-13-14-22-19(15-18)16-23(33-22)24(25(26,27)28)30-32(2)21-11-7-4-8-12-21/h3-17H,1-2H3/b29-17+,30-24-
InChIKeyFWZZQTJYFOANHA-FWUBVTSKSA-N
XLogP6.31
TPSA44.34 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.46
LogP ≤ 56.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

N,N-dimethyl-4-(2-(5-methylbenzofuran-2-yl)vinyl)benzenamine
CID 44548007
N-benzyl-1-phenyl-N-[(E)-[3-(trifluoromethyl)-1-benzofuran-2-yl]methylideneamino]methanamine
CID 139044130
5-(4-Fluorophenyl)-3-(5-methyl-2-furyl)-1-phenyl-2-pyrazoline
CID 560998
N-phenyl-N-[(E)-[2-[(Z)-N-(N-phenylanilino)-C-(trifluoromethyl)carbonimidoyl]-1-benzofuran-5-yl]methylideneamino]aniline
CID 20641028
(E)-N-(3,4-dihydro-2H-quinolin-1-yl)-1-[5-[(E)-3,4-dihydro-2H-quinolin-1-yliminomethyl]-1-benzofuran-2-yl]-2,2,2-trifluoroethanimine
CID 20641031
(E)-N-(9H-acridin-10-yl)-1-[5-[(E)-9H-acridin-10-yliminomethyl]-1-benzofuran-2-yl]-2,2,2-trifluoroethanimine
CID 20641035
N-[(E)-[1-[5-[(E)-[ethyl(phenyl)hydrazinylidene]methyl]-1-benzofuran-2-yl]-3,3,3-trifluoropropylidene]amino]-N-methylaniline
CID 20641041
N-(3,4-dihydro-2H-quinolin-1-yl)-1-[5-(3,4-dihydro-2H-quinolin-1-yliminomethyl)-1-benzofuran-2-yl]-2,2,2-trifluoroethanimine
CID 53746456
N-methyl-N-[[2-[N-(N-methylanilino)-C-(trifluoromethyl)carbonimidoyl]-1-benzofuran-5-yl]methylideneamino]aniline
CID 53822886
N-phenyl-N-[[2-[N-(N-phenylanilino)-C-(trifluoromethyl)carbonimidoyl]-1-benzofuran-5-yl]methylideneamino]aniline
CID 53957015
5-Acetyl-6-(1-benzofuran-5-yl)-2-ethyl-4-(3-fluoroanilino)pyridazin-3-one
CID 68489239
N-(9H-acridin-10-yl)-1-[5-(9H-acridin-10-yliminomethyl)-1-benzofuran-2-yl]-2,2,2-trifluoroethanimine
CID 73691602

Frequently Asked Questions

What is the IUPAC name of N-methyl-N-[(E)-[2-[(Z)-N-(N-methylanilino)-C-(trifluoromethyl)carbonimidoyl]-1-benzofuran-5-yl]methylideneamino]aniline?
The IUPAC name of N-methyl-N-[(E)-[2-[(Z)-N-(N-methylanilino)-C-(trifluoromethyl)carbonimidoyl]-1-benzofuran-5-yl]methylideneamino]aniline (CID 20641048) is N-methyl-N-[(E)-[2-[(Z)-N-(N-methylanilino)-C-(trifluoromethyl)carbonimidoyl]-1-benzofuran-5-yl]methylideneamino]aniline.
What is the SMILES notation for N-methyl-N-[(E)-[2-[(Z)-N-(N-methylanilino)-C-(trifluoromethyl)carbonimidoyl]-1-benzofuran-5-yl]methylideneamino]aniline?
The canonical SMILES for N-methyl-N-[(E)-[2-[(Z)-N-(N-methylanilino)-C-(trifluoromethyl)carbonimidoyl]-1-benzofuran-5-yl]methylideneamino]aniline is CN(/N=C(/c1cc2cc(/C=N/N(C)c3ccccc3)ccc2o1)C(F)(F)F)c1ccccc1.
What is the InChIKey of N-methyl-N-[(E)-[2-[(Z)-N-(N-methylanilino)-C-(trifluoromethyl)carbonimidoyl]-1-benzofuran-5-yl]methylideneamino]aniline?
The InChIKey is FWZZQTJYFOANHA-FWUBVTSKSA-N. The full InChI is InChI=1S/C25H21F3N4O/c1-31(20-9-5-3-6-10-20)29-17-18-13-14-22-19(15-18)16-23(33-22)24(25(26,27)28)30-32(2)21-11-7-4-8-12-21/h3-17H,1-2H3/b29-17+,30-24-.
What are the key properties of N-methyl-N-[(E)-[2-[(Z)-N-(N-methylanilino)-C-(trifluoromethyl)carbonimidoyl]-1-benzofuran-5-yl]methylideneamino]aniline?
N-methyl-N-[(E)-[2-[(Z)-N-(N-methylanilino)-C-(trifluoromethyl)carbonimidoyl]-1-benzofuran-5-yl]methylideneamino]aniline has a molecular weight of 450.46 g/mol, XLogP of 6.31, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-[(E)-[2-[(Z)-N-(N-methylanilino)-C-(trifluoromethyl)carbonimidoyl]-1-benzofuran-5-yl]methylideneamino]aniline is sourced from PubChem (CID 20641048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).