methyl 3-(benzhydrylideneamino)-3-[4-(trifluoromethyl)phenyl]propanoate

C24H20F3NO2 — CID 164888032

IUPACmethyl 3-(benzhydrylideneamino)-3-[4-(trifluoromethyl)phenyl]propanoate
SMILESCOC(=O)CC(N=C(c1ccccc1)c1ccccc1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C24H20F3NO2/c1-30-22(29)16-21(17-12-14-20(15-13-17)24(25,26)27)28-23(18-8-4-2-5-9-18)19-10-6-3-7-11-19/h2-15,21H,16H2,1H3
InChIKeyFLUAOWXUSXSGJF-UHFFFAOYSA-N
MW411.42 g/mol
LogP5.85
Rot. Bonds6

About methyl 3-(benzhydrylideneamino)-3-[4-(trifluoromethyl)phenyl]propanoate

methyl 3-(benzhydrylideneamino)-3-[4-(trifluoromethyl)phenyl]propanoate (PubChem CID 164888032) has the molecular formula C24H20F3NO2 and a molecular weight of 411.42 g/mol. Its IUPAC name is methyl 3-(benzhydrylideneamino)-3-[4-(trifluoromethyl)phenyl]propanoate.

Molecular Properties

Compound Namemethyl 3-(benzhydrylideneamino)-3-[4-(trifluoromethyl)phenyl]propanoate
PubChem CID164888032
Molecular FormulaC24H20F3NO2
Molecular Weight411.42 g/mol
Exact Mass411.14
IUPAC Namemethyl 3-(benzhydrylideneamino)-3-[4-(trifluoromethyl)phenyl]propanoate
SMILESCOC(=O)CC(N=C(c1ccccc1)c1ccccc1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C24H20F3NO2/c1-30-22(29)16-21(17-12-14-20(15-13-17)24(25,26)27)28-23(18-8-4-2-5-9-18)19-10-6-3-7-11-19/h2-15,21H,16H2,1H3
InChIKeyFLUAOWXUSXSGJF-UHFFFAOYSA-N
XLogP5.85
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.42
LogP ≤ 55.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Ethyl 2-[(diphenylmethylidene)amino]-5,5,6,6,7,7,8,8,8-nonafluorooctanoate
CID 14369844
N-Benzhydrylidene-4-(trifluoromethyl)-L-phenylalanine tert-butyl ester
CID 10950488
Tert-butyl 2-(benzhydrylideneamino)-3-(4-fluorophenyl)propanoate
CID 72791760
Rac-methyl-n-(diphenylmethylene)phenylalaninate
CID 11142452
methyl N-benzhydrylidenephenylglycinate
CID 11151629
tert-butyl (2S)-2-(benzhydrylideneamino)-3-(4-fluorophenyl)propanoate
CID 11304230
Methyl 2-phenyl-2-[[4-(trifluoromethyl)phenyl]methylideneamino]acetate
CID 13215479
Ethyl 2-(benzhydrylideneamino)-2-[4-(trifluoromethyl)phenyl]acetate
CID 101131683
methyl (2S,3R)-2-(benzhydrylideneamino)-3-(3-fluorophenyl)-3-(prop-2-enylideneamino)propanoate
CID 134938870
methyl (2S,3R)-2-(benzhydrylideneamino)-3-(2-fluorophenyl)-3-(prop-2-enylideneamino)propanoate
CID 134938871
methyl (3R,4R)-4-(benzhydrylideneamino)-2-methylidene-3-phenyl-4-[4-(trifluoromethyl)phenyl]butanoate
CID 155931347
tert-butyl (2R)-2-(benzhydrylideneamino)-3-[4-(trifluoromethyl)phenyl]propanoate
CID 164677790

Frequently Asked Questions

What is the IUPAC name of methyl 3-(benzhydrylideneamino)-3-[4-(trifluoromethyl)phenyl]propanoate?
The IUPAC name of methyl 3-(benzhydrylideneamino)-3-[4-(trifluoromethyl)phenyl]propanoate (CID 164888032) is methyl 3-(benzhydrylideneamino)-3-[4-(trifluoromethyl)phenyl]propanoate.
What is the SMILES notation for methyl 3-(benzhydrylideneamino)-3-[4-(trifluoromethyl)phenyl]propanoate?
The canonical SMILES for methyl 3-(benzhydrylideneamino)-3-[4-(trifluoromethyl)phenyl]propanoate is COC(=O)CC(N=C(c1ccccc1)c1ccccc1)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of methyl 3-(benzhydrylideneamino)-3-[4-(trifluoromethyl)phenyl]propanoate?
The InChIKey is FLUAOWXUSXSGJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20F3NO2/c1-30-22(29)16-21(17-12-14-20(15-13-17)24(25,26)27)28-23(18-8-4-2-5-9-18)19-10-6-3-7-11-19/h2-15,21H,16H2,1H3.
What are the key properties of methyl 3-(benzhydrylideneamino)-3-[4-(trifluoromethyl)phenyl]propanoate?
methyl 3-(benzhydrylideneamino)-3-[4-(trifluoromethyl)phenyl]propanoate has a molecular weight of 411.42 g/mol, XLogP of 5.85, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(benzhydrylideneamino)-3-[4-(trifluoromethyl)phenyl]propanoate is sourced from PubChem (CID 164888032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).