methyl 2-benzyl-2-[[3,5-bis(trifluoromethyl)phenyl]methylideneamino]but-3-enoate

C21H17F6NO2 — CID 171618063

IUPACmethyl 2-benzyl-2-[[3,5-bis(trifluoromethyl)phenyl]methylideneamino]but-3-enoate
SMILESC=CC(Cc1ccccc1)(/N=C/c1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(=O)OC
InChIInChI=1S/C21H17F6NO2/c1-3-19(18(29)30-2,12-14-7-5-4-6-8-14)28-13-15-9-16(20(22,23)24)11-17(10-15)21(25,26)27/h3-11,13H,1,12H2,2H3/b28-13+
InChIKeyNGZVVCLCHZEQCL-XODNFHPESA-N
MW429.36 g/mol
LogP5.48
Rot. Bonds6

About methyl 2-benzyl-2-[[3,5-bis(trifluoromethyl)phenyl]methylideneamino]but-3-enoate

methyl 2-benzyl-2-[[3,5-bis(trifluoromethyl)phenyl]methylideneamino]but-3-enoate (PubChem CID 171618063) has the molecular formula C21H17F6NO2 and a molecular weight of 429.36 g/mol. Its IUPAC name is methyl 2-benzyl-2-[[3,5-bis(trifluoromethyl)phenyl]methylideneamino]but-3-enoate.

Molecular Properties

Compound Namemethyl 2-benzyl-2-[[3,5-bis(trifluoromethyl)phenyl]methylideneamino]but-3-enoate
PubChem CID171618063
Molecular FormulaC21H17F6NO2
Molecular Weight429.36 g/mol
Exact Mass429.12
IUPAC Namemethyl 2-benzyl-2-[[3,5-bis(trifluoromethyl)phenyl]methylideneamino]but-3-enoate
SMILESC=CC(Cc1ccccc1)(/N=C/c1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(=O)OC
InChIInChI=1S/C21H17F6NO2/c1-3-19(18(29)30-2,12-14-7-5-4-6-8-14)28-13-15-9-16(20(22,23)24)11-17(10-15)21(25,26)27/h3-11,13H,1,12H2,2H3/b28-13+
InChIKeyNGZVVCLCHZEQCL-XODNFHPESA-N
XLogP5.48
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.36
LogP ≤ 55.48
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

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CID 14369844
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CID 44339677
Methyl 2-phenyl-2-[(phenylmethylene)amino]acetate
CID 3714052
Rac-methyl-n-(diphenylmethylene)phenylalaninate
CID 11142452
Methyl 2-phenyl-2-[[4-(trifluoromethyl)phenyl]methylideneamino]acetate
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methyl (2S)-3-phenyl-2-(2,2,2-trifluoroethylideneamino)propanoate
CID 122203371
Methyl (s)-2-[(2-fluoro-2,2-diphenylethylidene)-amino]-3-phenylpropanoate
CID 129750126
Methyl 3-((diphenylmethylene)amino)-4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononanoate
CID 164888057
Methyl 4-((diphenylmethylene)amino)-5,5,6,6,7,7,8,8,9,9,10,10,10-tridecafluorodecanoate
CID 164888124
Methyl 2-(benzhydrylideneamino)-2-[4-(trifluoromethyl)phenyl]acetate
CID 177855734
ethyl N-benzylidenephenylalaninate
CID 10779208
Methyl 2-(benzylideneamino)-3-phenylpropanoate
CID 10858458

Frequently Asked Questions

What is the IUPAC name of methyl 2-benzyl-2-[[3,5-bis(trifluoromethyl)phenyl]methylideneamino]but-3-enoate?
The IUPAC name of methyl 2-benzyl-2-[[3,5-bis(trifluoromethyl)phenyl]methylideneamino]but-3-enoate (CID 171618063) is methyl 2-benzyl-2-[[3,5-bis(trifluoromethyl)phenyl]methylideneamino]but-3-enoate.
What is the SMILES notation for methyl 2-benzyl-2-[[3,5-bis(trifluoromethyl)phenyl]methylideneamino]but-3-enoate?
The canonical SMILES for methyl 2-benzyl-2-[[3,5-bis(trifluoromethyl)phenyl]methylideneamino]but-3-enoate is C=CC(Cc1ccccc1)(/N=C/c1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(=O)OC.
What is the InChIKey of methyl 2-benzyl-2-[[3,5-bis(trifluoromethyl)phenyl]methylideneamino]but-3-enoate?
The InChIKey is NGZVVCLCHZEQCL-XODNFHPESA-N. The full InChI is InChI=1S/C21H17F6NO2/c1-3-19(18(29)30-2,12-14-7-5-4-6-8-14)28-13-15-9-16(20(22,23)24)11-17(10-15)21(25,26)27/h3-11,13H,1,12H2,2H3/b28-13+.
What are the key properties of methyl 2-benzyl-2-[[3,5-bis(trifluoromethyl)phenyl]methylideneamino]but-3-enoate?
methyl 2-benzyl-2-[[3,5-bis(trifluoromethyl)phenyl]methylideneamino]but-3-enoate has a molecular weight of 429.36 g/mol, XLogP of 5.48, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-benzyl-2-[[3,5-bis(trifluoromethyl)phenyl]methylideneamino]but-3-enoate is sourced from PubChem (CID 171618063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).