methyl 2-[[3,5-bis(trifluoromethyl)phenyl]methylideneamino]-2-ethenyl-4-methylpentanoate

C18H19F6NO2 — CID 171618136

IUPACmethyl 2-[[3,5-bis(trifluoromethyl)phenyl]methylideneamino]-2-ethenyl-4-methylpentanoate
SMILESC=CC(CC(C)C)(/N=C/c1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(=O)OC
InChIInChI=1S/C18H19F6NO2/c1-5-16(9-11(2)3,15(26)27-4)25-10-12-6-13(17(19,20)21)8-14(7-12)18(22,23)24/h5-8,10-11H,1,9H2,2-4H3/b25-10+
InChIKeyNGLGZAKYUXAWFE-KIBLKLHPSA-N
MW395.34 g/mol
LogP5.29
Rot. Bonds6

About methyl 2-[[3,5-bis(trifluoromethyl)phenyl]methylideneamino]-2-ethenyl-4-methylpentanoate

methyl 2-[[3,5-bis(trifluoromethyl)phenyl]methylideneamino]-2-ethenyl-4-methylpentanoate (PubChem CID 171618136) has the molecular formula C18H19F6NO2 and a molecular weight of 395.34 g/mol. Its IUPAC name is methyl 2-[[3,5-bis(trifluoromethyl)phenyl]methylideneamino]-2-ethenyl-4-methylpentanoate.

Molecular Properties

Compound Namemethyl 2-[[3,5-bis(trifluoromethyl)phenyl]methylideneamino]-2-ethenyl-4-methylpentanoate
PubChem CID171618136
Molecular FormulaC18H19F6NO2
Molecular Weight395.34 g/mol
Exact Mass395.13
IUPAC Namemethyl 2-[[3,5-bis(trifluoromethyl)phenyl]methylideneamino]-2-ethenyl-4-methylpentanoate
SMILESC=CC(CC(C)C)(/N=C/c1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(=O)OC
InChIInChI=1S/C18H19F6NO2/c1-5-16(9-11(2)3,15(26)27-4)25-10-12-6-13(17(19,20)21)8-14(7-12)18(22,23)24/h5-8,10-11H,1,9H2,2-4H3/b25-10+
InChIKeyNGLGZAKYUXAWFE-KIBLKLHPSA-N
XLogP5.29
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.34
LogP ≤ 55.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

Pentanoic acid, 2-(benzylideneamino)-4-methyl-, methyl ester
CID 599873
ethyl (E)-2-(benzylideneamino)-5-phenyl-2-(trifluoromethyl)pent-4-enoate
CID 154721172
trans-ethyl (1R,2S)-1-(benzylideneamino)-2-ethenylcyclopropane-1-carboxylate
CID 60162668
Ethyl 2-Benzylideneamino-2-difluoromethyl-4-cyanobutyrate
CID 9943956
Ethyl 2,5-bis(benzylideneamino)-2-(difluoromethyl)pentanoate
CID 13264503
Methyl 2-fluoromethyl-2,5-bis(benzylideneamino)pentanoate
CID 19851098
Methyl 2,5-bis(benzylideneamino)-2-(difluoromethyl)pentanoate
CID 20482004
Tert-butyl 2-[(4-fluorophenyl)methylideneamino]-4-methylpentanoate
CID 20522504
N-(4-fluorobenzylidene)-1(S)-t-butoxycarbonyl-3-methylbutylamine
CID 22821678
(5)-2-{[1-(4-Fluoro-phenyl)-meth-(E)-ylidene]-amino}-4-methyl-pentanoic acid methyl ester
CID 24805467
Methyl 2,6-bis(benzylideneamino)-2-(difluoromethyl)hexanoate
CID 54176162
Methyl 2-[(4-fluorophenyl)methylideneamino]-3-methylbutanoate
CID 72775567

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[3,5-bis(trifluoromethyl)phenyl]methylideneamino]-2-ethenyl-4-methylpentanoate?
The IUPAC name of methyl 2-[[3,5-bis(trifluoromethyl)phenyl]methylideneamino]-2-ethenyl-4-methylpentanoate (CID 171618136) is methyl 2-[[3,5-bis(trifluoromethyl)phenyl]methylideneamino]-2-ethenyl-4-methylpentanoate.
What is the SMILES notation for methyl 2-[[3,5-bis(trifluoromethyl)phenyl]methylideneamino]-2-ethenyl-4-methylpentanoate?
The canonical SMILES for methyl 2-[[3,5-bis(trifluoromethyl)phenyl]methylideneamino]-2-ethenyl-4-methylpentanoate is C=CC(CC(C)C)(/N=C/c1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(=O)OC.
What is the InChIKey of methyl 2-[[3,5-bis(trifluoromethyl)phenyl]methylideneamino]-2-ethenyl-4-methylpentanoate?
The InChIKey is NGLGZAKYUXAWFE-KIBLKLHPSA-N. The full InChI is InChI=1S/C18H19F6NO2/c1-5-16(9-11(2)3,15(26)27-4)25-10-12-6-13(17(19,20)21)8-14(7-12)18(22,23)24/h5-8,10-11H,1,9H2,2-4H3/b25-10+.
What are the key properties of methyl 2-[[3,5-bis(trifluoromethyl)phenyl]methylideneamino]-2-ethenyl-4-methylpentanoate?
methyl 2-[[3,5-bis(trifluoromethyl)phenyl]methylideneamino]-2-ethenyl-4-methylpentanoate has a molecular weight of 395.34 g/mol, XLogP of 5.29, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[3,5-bis(trifluoromethyl)phenyl]methylideneamino]-2-ethenyl-4-methylpentanoate is sourced from PubChem (CID 171618136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).