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

C22H19F6NO2 — CID 171618163

IUPACmethyl 2-[[3,5-bis(trifluoromethyl)phenyl]methylideneamino]-2-(2-phenylethyl)but-3-enoate
SMILESC=CC(CCc1ccccc1)(/N=C/c1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(=O)OC
InChIInChI=1S/C22H19F6NO2/c1-3-20(19(30)31-2,10-9-15-7-5-4-6-8-15)29-14-16-11-17(21(23,24)25)13-18(12-16)22(26,27)28/h3-8,11-14H,1,9-10H2,2H3/b29-14+
InChIKeyIROISCASAHUNBZ-IPPBACCNSA-N
MW443.39 g/mol
LogP5.87
Rot. Bonds7

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

methyl 2-[[3,5-bis(trifluoromethyl)phenyl]methylideneamino]-2-(2-phenylethyl)but-3-enoate (PubChem CID 171618163) has the molecular formula C22H19F6NO2 and a molecular weight of 443.39 g/mol. Its IUPAC name is methyl 2-[[3,5-bis(trifluoromethyl)phenyl]methylideneamino]-2-(2-phenylethyl)but-3-enoate.

Molecular Properties

Compound Namemethyl 2-[[3,5-bis(trifluoromethyl)phenyl]methylideneamino]-2-(2-phenylethyl)but-3-enoate
PubChem CID171618163
Molecular FormulaC22H19F6NO2
Molecular Weight443.39 g/mol
Exact Mass443.13
IUPAC Namemethyl 2-[[3,5-bis(trifluoromethyl)phenyl]methylideneamino]-2-(2-phenylethyl)but-3-enoate
SMILESC=CC(CCc1ccccc1)(/N=C/c1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(=O)OC
InChIInChI=1S/C22H19F6NO2/c1-3-20(19(30)31-2,10-9-15-7-5-4-6-8-15)29-14-16-11-17(21(23,24)25)13-18(12-16)22(26,27)28/h3-8,11-14H,1,9-10H2,2H3/b29-14+
InChIKeyIROISCASAHUNBZ-IPPBACCNSA-N
XLogP5.87
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.39
LogP ≤ 55.87
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

Ethyl 2-[(diphenylmethylidene)amino]-5,5,6,6,7,7,8,8,8-nonafluorooctanoate
CID 14369844
methyl 2-[(Z)-benzylidene(oxido)amino]-3-phenylpropanoate
CID 44339677
Methyl 2-phenyl-2-[(phenylmethylene)amino]acetate
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Methyl 2-phenyl-2-[[4-(trifluoromethyl)phenyl]methylideneamino]acetate
CID 13215479
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
ethyl N-benzylidenephenylalaninate
CID 10779208
Methyl 2-(benzylideneamino)-3-phenylpropanoate
CID 10858458
Methyl 2-(benzylideneamino)-2-phenylpropanoate
CID 381757
Methyl 2-(benzylideneamino)-4-cyclopent-2-en-1-ylbutanoate
CID 401736
Ethyl 2,5-bis(benzylideneamino)-2-(difluoromethyl)pentanoate
CID 13264503

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[3,5-bis(trifluoromethyl)phenyl]methylideneamino]-2-(2-phenylethyl)but-3-enoate?
The IUPAC name of methyl 2-[[3,5-bis(trifluoromethyl)phenyl]methylideneamino]-2-(2-phenylethyl)but-3-enoate (CID 171618163) is methyl 2-[[3,5-bis(trifluoromethyl)phenyl]methylideneamino]-2-(2-phenylethyl)but-3-enoate.
What is the SMILES notation for methyl 2-[[3,5-bis(trifluoromethyl)phenyl]methylideneamino]-2-(2-phenylethyl)but-3-enoate?
The canonical SMILES for methyl 2-[[3,5-bis(trifluoromethyl)phenyl]methylideneamino]-2-(2-phenylethyl)but-3-enoate is C=CC(CCc1ccccc1)(/N=C/c1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(=O)OC.
What is the InChIKey of methyl 2-[[3,5-bis(trifluoromethyl)phenyl]methylideneamino]-2-(2-phenylethyl)but-3-enoate?
The InChIKey is IROISCASAHUNBZ-IPPBACCNSA-N. The full InChI is InChI=1S/C22H19F6NO2/c1-3-20(19(30)31-2,10-9-15-7-5-4-6-8-15)29-14-16-11-17(21(23,24)25)13-18(12-16)22(26,27)28/h3-8,11-14H,1,9-10H2,2H3/b29-14+.
What are the key properties of methyl 2-[[3,5-bis(trifluoromethyl)phenyl]methylideneamino]-2-(2-phenylethyl)but-3-enoate?
methyl 2-[[3,5-bis(trifluoromethyl)phenyl]methylideneamino]-2-(2-phenylethyl)but-3-enoate has a molecular weight of 443.39 g/mol, XLogP of 5.87, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[3,5-bis(trifluoromethyl)phenyl]methylideneamino]-2-(2-phenylethyl)but-3-enoate is sourced from PubChem (CID 171618163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).