ethane;2-methyl-5-phenylfuran;N-[(Z)-2-methylprop-2-enylideneamino]-N-(2,2,2-trifluoroethyl)aniline

C27H35F3N2O — CID 143408430

IUPACethane;2-methyl-5-phenylfuran;N-[(Z)-2-methylprop-2-enylideneamino]-N-(2,2,2-trifluoroethyl)aniline
SMILESC=C(C)/C=N\N(CC(F)(F)F)c1ccccc1.CC.CC.Cc1ccc(-c2ccccc2)o1
InChIInChI=1S/C12H13F3N2.C11H10O.2C2H6/c1-10(2)8-16-17(9-12(13,14)15)11-6-4-3-5-7-11;1-9-7-8-11(12-9)10-5-3-2-4-6-10;2*1-2/h3-8H,1,9H2,2H3;2-8H,1H3;2*1-2H3/b16-8-;;;
InChIKeyGULVLSZAAMEPPM-PVKWVUJVSA-N
MW460.58 g/mol
LogP8.92
Rot. Bonds5

About ethane;2-methyl-5-phenylfuran;N-[(Z)-2-methylprop-2-enylideneamino]-N-(2,2,2-trifluoroethyl)aniline

ethane;2-methyl-5-phenylfuran;N-[(Z)-2-methylprop-2-enylideneamino]-N-(2,2,2-trifluoroethyl)aniline (PubChem CID 143408430) has the molecular formula C27H35F3N2O and a molecular weight of 460.58 g/mol. Its IUPAC name is ethane;2-methyl-5-phenylfuran;N-[(Z)-2-methylprop-2-enylideneamino]-N-(2,2,2-trifluoroethyl)aniline.

Molecular Properties

Compound Nameethane;2-methyl-5-phenylfuran;N-[(Z)-2-methylprop-2-enylideneamino]-N-(2,2,2-trifluoroethyl)aniline
PubChem CID143408430
Molecular FormulaC27H35F3N2O
Molecular Weight460.58 g/mol
Exact Mass460.27
IUPAC Nameethane;2-methyl-5-phenylfuran;N-[(Z)-2-methylprop-2-enylideneamino]-N-(2,2,2-trifluoroethyl)aniline
SMILESC=C(C)/C=N\N(CC(F)(F)F)c1ccccc1.CC.CC.Cc1ccc(-c2ccccc2)o1
InChIInChI=1S/C12H13F3N2.C11H10O.2C2H6/c1-10(2)8-16-17(9-12(13,14)15)11-6-4-3-5-7-11;1-9-7-8-11(12-9)10-5-3-2-4-6-10;2*1-2/h3-8H,1,9H2,2H3;2-8H,1H3;2*1-2H3/b16-8-;;;
InChIKeyGULVLSZAAMEPPM-PVKWVUJVSA-N
XLogP8.92
TPSA28.74 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.58
LogP ≤ 58.92
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'}

Analyze ethane;2-methyl-5-phenylfuran;N-[(Z)-2-methylprop-2-enylideneamino]-N-(2,2,2-trifluoroethyl)aniline with MolForge

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Related Compounds

N-[(5-methyl-2-furyl)methylene]-4-(4-methylphenyl)-1-piperazinamine
CID 5398195
5-(4-Nitrophenyl)-2-furaldehyde methyl(phenyl)hydrazone
CID 5334025
5-(5-Methyl-2-furyl)-1,3-diphenyl-2-pyrazoline
CID 560996
1,5-Dimethyl-4-({(E)-[5-(2-methylphenyl)-2-furyl]methylidene}amino)-2-phenyl-1,2-dihydro-3H-pyrazol-3-one
CID 1180684
3-(2-furyl)-5-(2-methoxyphenyl)-1-phenyl-4,5-dihydro-1H-pyrazole
CID 2953052
3-(4-Fluorophenyl)-5-(2-furanyl)-2-phenyl-3,4-dihydropyrazole
CID 3119020
N-benzyl-N-[(E)-furan-2-ylmethylideneamino]aniline
CID 9652867
5-Methyl-2-furaldehyde benzyl(phenyl)hydrazone
CID 9681278
5-(Furan-2-yl)-2,3-diphenyl-3,4-dihydropyrazole
CID 4737250
1,5-Dimethyl-2-phenyl-4-{[1-(5-m-tolyl-furan-2-yl)-meth-(E)-ylidene]-amino}-1,2-dihydro-pyrazol-3-one
CID 650314
3-(4-fluorophenyl)-5-(5-methylfuran-2-yl)-1-phenyl-4,5-dihydro-1H-pyrazole
CID 3724111
2-[(4-methylphenyl)amino]-N'-[(E)-{5-[3-(trifluoromethyl)phenyl]furan-2-yl}methylidene]acetohydrazide (non-preferred name)
CID 6881317

Frequently Asked Questions

What is the IUPAC name of ethane;2-methyl-5-phenylfuran;N-[(Z)-2-methylprop-2-enylideneamino]-N-(2,2,2-trifluoroethyl)aniline?
The IUPAC name of ethane;2-methyl-5-phenylfuran;N-[(Z)-2-methylprop-2-enylideneamino]-N-(2,2,2-trifluoroethyl)aniline (CID 143408430) is ethane;2-methyl-5-phenylfuran;N-[(Z)-2-methylprop-2-enylideneamino]-N-(2,2,2-trifluoroethyl)aniline.
What is the SMILES notation for ethane;2-methyl-5-phenylfuran;N-[(Z)-2-methylprop-2-enylideneamino]-N-(2,2,2-trifluoroethyl)aniline?
The canonical SMILES for ethane;2-methyl-5-phenylfuran;N-[(Z)-2-methylprop-2-enylideneamino]-N-(2,2,2-trifluoroethyl)aniline is C=C(C)/C=N\N(CC(F)(F)F)c1ccccc1.CC.CC.Cc1ccc(-c2ccccc2)o1.
What is the InChIKey of ethane;2-methyl-5-phenylfuran;N-[(Z)-2-methylprop-2-enylideneamino]-N-(2,2,2-trifluoroethyl)aniline?
The InChIKey is GULVLSZAAMEPPM-PVKWVUJVSA-N. The full InChI is InChI=1S/C12H13F3N2.C11H10O.2C2H6/c1-10(2)8-16-17(9-12(13,14)15)11-6-4-3-5-7-11;1-9-7-8-11(12-9)10-5-3-2-4-6-10;2*1-2/h3-8H,1,9H2,2H3;2-8H,1H3;2*1-2H3/b16-8-;;;.
What are the key properties of ethane;2-methyl-5-phenylfuran;N-[(Z)-2-methylprop-2-enylideneamino]-N-(2,2,2-trifluoroethyl)aniline?
ethane;2-methyl-5-phenylfuran;N-[(Z)-2-methylprop-2-enylideneamino]-N-(2,2,2-trifluoroethyl)aniline has a molecular weight of 460.58 g/mol, XLogP of 8.92, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-methyl-5-phenylfuran;N-[(Z)-2-methylprop-2-enylideneamino]-N-(2,2,2-trifluoroethyl)aniline is sourced from PubChem (CID 143408430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).