2-[benzyl(methyl)amino]ethyl 3-oxo-2-[[2-(trifluoromethyl)phenyl]methylidene]butanoate

C22H22F3NO3 — CID 56997981

IUPAC2-[benzyl(methyl)amino]ethyl 3-oxo-2-[[2-(trifluoromethyl)phenyl]methylidene]butanoate
SMILESCC(=O)C(=Cc1ccccc1C(F)(F)F)C(=O)OCCN(C)Cc1ccccc1
InChIInChI=1S/C22H22F3NO3/c1-16(27)19(14-18-10-6-7-11-20(18)22(23,24)25)21(28)29-13-12-26(2)15-17-8-4-3-5-9-17/h3-11,14H,12-13,15H2,1-2H3
InChIKeyVTLBKFLHJZQVOR-UHFFFAOYSA-N
MW405.42 g/mol
LogP4.35
Rot. Bonds8

About 2-[benzyl(methyl)amino]ethyl 3-oxo-2-[[2-(trifluoromethyl)phenyl]methylidene]butanoate

2-[benzyl(methyl)amino]ethyl 3-oxo-2-[[2-(trifluoromethyl)phenyl]methylidene]butanoate (PubChem CID 56997981) has the molecular formula C22H22F3NO3 and a molecular weight of 405.42 g/mol. Its IUPAC name is 2-[benzyl(methyl)amino]ethyl 3-oxo-2-[[2-(trifluoromethyl)phenyl]methylidene]butanoate.

Molecular Properties

Compound Name2-[benzyl(methyl)amino]ethyl 3-oxo-2-[[2-(trifluoromethyl)phenyl]methylidene]butanoate
PubChem CID56997981
Molecular FormulaC22H22F3NO3
Molecular Weight405.42 g/mol
Exact Mass405.16
IUPAC Name2-[benzyl(methyl)amino]ethyl 3-oxo-2-[[2-(trifluoromethyl)phenyl]methylidene]butanoate
SMILESCC(=O)C(=Cc1ccccc1C(F)(F)F)C(=O)OCCN(C)Cc1ccccc1
InChIInChI=1S/C22H22F3NO3/c1-16(27)19(14-18-10-6-7-11-20(18)22(23,24)25)21(28)29-13-12-26(2)15-17-8-4-3-5-9-17/h3-11,14H,12-13,15H2,1-2H3
InChIKeyVTLBKFLHJZQVOR-UHFFFAOYSA-N
XLogP4.35
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.42
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

butyl (E)-3-[2-[(dimethylamino)methyl]-4-fluorophenyl]prop-2-enoate
CID 102087788
butyl (E)-3-[2-[(dimethylamino)methyl]-5-fluorophenyl]prop-2-enoate
CID 135057693
2-[benzyl(ethyl)amino]ethyl (E)-3-phenylprop-2-enoate
CID 57692987
Ethyl 2,6-bis(4-fluorophenyl)-1-methyl-4-oxopyridine-3-carboxylate
CID 22159963
1-(2,6-Difluorobenzyl)-2,6-dimethyl-3-ethoxycarbonyl-4-pyridone
CID 22327243
[2-[Benzyl(methyl)amino]-1-[3-(trifluoromethyl)phenyl]ethyl] 3-oxobutanoate
CID 53749011
2-[Benzyl(methyl)amino]ethyl 5-(2-fluorophenyl)-3-oxopent-4-enoate
CID 53829159
1-Benzyl-5-(3,4-difluoro-phenyl)-1,2,3,6-tetrahydro-pyridine-4-carboxylic acid ethyl ester
CID 59438150
ethyl 1-benzyl-4-[2-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine-5-carboxylate
CID 118691506
ethyl 1-benzyl-5-(4-fluoro-2-methylphenyl)-3,6-dihydro-2H-pyridine-4-carboxylate
CID 129233425
Ethyl 2-(dibenzylamino)-4,4,4-trifluoro-3-oxobutanoate
CID 132204861
Ethyl 2-(dibenzylamino)-4,4-difluoro-3-oxobutanoate
CID 132204863

Frequently Asked Questions

What is the IUPAC name of 2-[benzyl(methyl)amino]ethyl 3-oxo-2-[[2-(trifluoromethyl)phenyl]methylidene]butanoate?
The IUPAC name of 2-[benzyl(methyl)amino]ethyl 3-oxo-2-[[2-(trifluoromethyl)phenyl]methylidene]butanoate (CID 56997981) is 2-[benzyl(methyl)amino]ethyl 3-oxo-2-[[2-(trifluoromethyl)phenyl]methylidene]butanoate.
What is the SMILES notation for 2-[benzyl(methyl)amino]ethyl 3-oxo-2-[[2-(trifluoromethyl)phenyl]methylidene]butanoate?
The canonical SMILES for 2-[benzyl(methyl)amino]ethyl 3-oxo-2-[[2-(trifluoromethyl)phenyl]methylidene]butanoate is CC(=O)C(=Cc1ccccc1C(F)(F)F)C(=O)OCCN(C)Cc1ccccc1.
What is the InChIKey of 2-[benzyl(methyl)amino]ethyl 3-oxo-2-[[2-(trifluoromethyl)phenyl]methylidene]butanoate?
The InChIKey is VTLBKFLHJZQVOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F3NO3/c1-16(27)19(14-18-10-6-7-11-20(18)22(23,24)25)21(28)29-13-12-26(2)15-17-8-4-3-5-9-17/h3-11,14H,12-13,15H2,1-2H3.
What are the key properties of 2-[benzyl(methyl)amino]ethyl 3-oxo-2-[[2-(trifluoromethyl)phenyl]methylidene]butanoate?
2-[benzyl(methyl)amino]ethyl 3-oxo-2-[[2-(trifluoromethyl)phenyl]methylidene]butanoate has a molecular weight of 405.42 g/mol, XLogP of 4.35, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[benzyl(methyl)amino]ethyl 3-oxo-2-[[2-(trifluoromethyl)phenyl]methylidene]butanoate is sourced from PubChem (CID 56997981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).