ethyl 2-(benzhydrylideneamino)-2-[4-(trifluoromethyl)phenyl]acetate

C24H20F3NO2 — CID 101131683

IUPACethyl 2-(benzhydrylideneamino)-2-[4-(trifluoromethyl)phenyl]acetate
SMILESCCOC(=O)C(N=C(c1ccccc1)c1ccccc1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C24H20F3NO2/c1-2-30-23(29)22(19-13-15-20(16-14-19)24(25,26)27)28-21(17-9-5-3-6-10-17)18-11-7-4-8-12-18/h3-16,22H,2H2,1H3
InChIKeyMJUBCDZAHKTEOY-UHFFFAOYSA-N
MW411.42 g/mol
LogP5.85
Rot. Bonds6

About ethyl 2-(benzhydrylideneamino)-2-[4-(trifluoromethyl)phenyl]acetate

ethyl 2-(benzhydrylideneamino)-2-[4-(trifluoromethyl)phenyl]acetate (PubChem CID 101131683) has the molecular formula C24H20F3NO2 and a molecular weight of 411.42 g/mol. Its IUPAC name is ethyl 2-(benzhydrylideneamino)-2-[4-(trifluoromethyl)phenyl]acetate.

Molecular Properties

Compound Nameethyl 2-(benzhydrylideneamino)-2-[4-(trifluoromethyl)phenyl]acetate
PubChem CID101131683
Molecular FormulaC24H20F3NO2
Molecular Weight411.42 g/mol
Exact Mass411.14
IUPAC Nameethyl 2-(benzhydrylideneamino)-2-[4-(trifluoromethyl)phenyl]acetate
SMILESCCOC(=O)C(N=C(c1ccccc1)c1ccccc1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C24H20F3NO2/c1-2-30-23(29)22(19-13-15-20(16-14-19)24(25,26)27)28-21(17-9-5-3-6-10-17)18-11-7-4-8-12-18/h3-16,22H,2H2,1H3
InChIKeyMJUBCDZAHKTEOY-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
Methyl 2-phenyl-2-[(phenylmethylene)amino]acetate
CID 3714052
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 (2S)-2-(diphenylphosphorylamino)-2-[4-(trifluoromethyl)phenyl]acetate
CID 122234251
Methyl (s)-2-[(2-fluoro-2,2-diphenylethylidene)-amino]-3-phenylpropanoate
CID 129750126
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

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(benzhydrylideneamino)-2-[4-(trifluoromethyl)phenyl]acetate?
The IUPAC name of ethyl 2-(benzhydrylideneamino)-2-[4-(trifluoromethyl)phenyl]acetate (CID 101131683) is ethyl 2-(benzhydrylideneamino)-2-[4-(trifluoromethyl)phenyl]acetate.
What is the SMILES notation for ethyl 2-(benzhydrylideneamino)-2-[4-(trifluoromethyl)phenyl]acetate?
The canonical SMILES for ethyl 2-(benzhydrylideneamino)-2-[4-(trifluoromethyl)phenyl]acetate is CCOC(=O)C(N=C(c1ccccc1)c1ccccc1)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of ethyl 2-(benzhydrylideneamino)-2-[4-(trifluoromethyl)phenyl]acetate?
The InChIKey is MJUBCDZAHKTEOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20F3NO2/c1-2-30-23(29)22(19-13-15-20(16-14-19)24(25,26)27)28-21(17-9-5-3-6-10-17)18-11-7-4-8-12-18/h3-16,22H,2H2,1H3.
What are the key properties of ethyl 2-(benzhydrylideneamino)-2-[4-(trifluoromethyl)phenyl]acetate?
ethyl 2-(benzhydrylideneamino)-2-[4-(trifluoromethyl)phenyl]acetate 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 ethyl 2-(benzhydrylideneamino)-2-[4-(trifluoromethyl)phenyl]acetate is sourced from PubChem (CID 101131683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).