2-benzyl-2-[[3,5-bis(trifluoromethyl)phenyl]methylideneamino]but-3-enoic acid

C20H15F6NO2 — CID 175569093

IUPAC2-benzyl-2-[[3,5-bis(trifluoromethyl)phenyl]methylideneamino]but-3-enoic acid
SMILESC=CC(Cc1ccccc1)(/N=C/c1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(=O)O
InChIInChI=1S/C20H15F6NO2/c1-2-18(17(28)29,11-13-6-4-3-5-7-13)27-12-14-8-15(19(21,22)23)10-16(9-14)20(24,25)26/h2-10,12H,1,11H2,(H,28,29)/b27-12+
InChIKeyADTDJIQFNCIYMV-KKMKTNMSSA-N
MW415.33 g/mol
LogP5.40
Rot. Bonds6

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

2-benzyl-2-[[3,5-bis(trifluoromethyl)phenyl]methylideneamino]but-3-enoic acid (PubChem CID 175569093) has the molecular formula C20H15F6NO2 and a molecular weight of 415.33 g/mol. Its IUPAC name is 2-benzyl-2-[[3,5-bis(trifluoromethyl)phenyl]methylideneamino]but-3-enoic acid.

Molecular Properties

Compound Name2-benzyl-2-[[3,5-bis(trifluoromethyl)phenyl]methylideneamino]but-3-enoic acid
PubChem CID175569093
Molecular FormulaC20H15F6NO2
Molecular Weight415.33 g/mol
Exact Mass415.10
IUPAC Name2-benzyl-2-[[3,5-bis(trifluoromethyl)phenyl]methylideneamino]but-3-enoic acid
SMILESC=CC(Cc1ccccc1)(/N=C/c1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(=O)O
InChIInChI=1S/C20H15F6NO2/c1-2-18(17(28)29,11-13-6-4-3-5-7-13)27-12-14-8-15(19(21,22)23)10-16(9-14)20(24,25)26/h2-10,12H,1,11H2,(H,28,29)/b27-12+
InChIKeyADTDJIQFNCIYMV-KKMKTNMSSA-N
XLogP5.40
TPSA49.66 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.33
LogP ≤ 55.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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

N-benzylidenephenylalanine
CID 102091968
4-[[[3-(Trifluoromethyl)phenyl]methylideneamino]methyl]cyclohexane-1-carboxylic acid
CID 13044053
2,5-Bis(benzylideneamino)-2-(difluoromethyl)pentanoic acid
CID 20482008
potassium (2S)-3-phenyl-2-[(2,2,2-trifluoro-1-phenylethylidene)amino]propanoate
CID 58599717
(2S)-3-phenyl-2-[(2,2,2-trifluoro-1-phenylethylidene)amino]propanoic acid
CID 58599718
2-(Benzhydrylideneamino)-5-cyclopropyl-4,4-difluoropentanoic acid
CID 87214108
(2R)-2-(benzhydrylideneamino)-5-cyclopropyl-4,4-difluoropentanoic acid
CID 87214109
(2S)-2-(benzhydrylideneamino)-5-cyclopropyl-4,4-difluoropentanoic acid
CID 87214110
(2S)-2-(benzhydrylideneamino)-3-[4-(trifluoromethyl)phenyl]propanoic acid
CID 87658755
2-(Benzhydrylideneamino)-3-(3,4,5-trifluorophenyl)propanoic acid
CID 87753024
(2S)-4,4-difluoro-6-methyl-2-[[2,2,2-trifluoro-1-(4-fluorophenyl)ethylidene]amino]heptanoic acid
CID 89124104
4,4-Difluoro-6-methyl-2-[[2,2,2-trifluoro-1-(4-fluorophenyl)ethylidene]amino]heptanoic acid
CID 89124105

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-2-[[3,5-bis(trifluoromethyl)phenyl]methylideneamino]but-3-enoic acid?
The IUPAC name of 2-benzyl-2-[[3,5-bis(trifluoromethyl)phenyl]methylideneamino]but-3-enoic acid (CID 175569093) is 2-benzyl-2-[[3,5-bis(trifluoromethyl)phenyl]methylideneamino]but-3-enoic acid.
What is the SMILES notation for 2-benzyl-2-[[3,5-bis(trifluoromethyl)phenyl]methylideneamino]but-3-enoic acid?
The canonical SMILES for 2-benzyl-2-[[3,5-bis(trifluoromethyl)phenyl]methylideneamino]but-3-enoic acid is C=CC(Cc1ccccc1)(/N=C/c1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(=O)O.
What is the InChIKey of 2-benzyl-2-[[3,5-bis(trifluoromethyl)phenyl]methylideneamino]but-3-enoic acid?
The InChIKey is ADTDJIQFNCIYMV-KKMKTNMSSA-N. The full InChI is InChI=1S/C20H15F6NO2/c1-2-18(17(28)29,11-13-6-4-3-5-7-13)27-12-14-8-15(19(21,22)23)10-16(9-14)20(24,25)26/h2-10,12H,1,11H2,(H,28,29)/b27-12+.
What are the key properties of 2-benzyl-2-[[3,5-bis(trifluoromethyl)phenyl]methylideneamino]but-3-enoic acid?
2-benzyl-2-[[3,5-bis(trifluoromethyl)phenyl]methylideneamino]but-3-enoic acid has a molecular weight of 415.33 g/mol, XLogP of 5.40, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-2-[[3,5-bis(trifluoromethyl)phenyl]methylideneamino]but-3-enoic acid is sourced from PubChem (CID 175569093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).