methyl 2-[bis[4-(trifluoromethyl)phenyl]methylideneamino]acetate

C18H13F6NO2 — CID 11858768

IUPACmethyl 2-[bis[4-(trifluoromethyl)phenyl]methylideneamino]acetate
SMILESCOC(=O)CN=C(c1ccc(C(F)(F)F)cc1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C18H13F6NO2/c1-27-15(26)10-25-16(11-2-6-13(7-3-11)17(19,20)21)12-4-8-14(9-5-12)18(22,23)24/h2-9H,10H2,1H3
InChIKeyURGCHABGQAFGSG-UHFFFAOYSA-N
MW389.30 g/mol
LogP4.73
Rot. Bonds4

About methyl 2-[bis[4-(trifluoromethyl)phenyl]methylideneamino]acetate

methyl 2-[bis[4-(trifluoromethyl)phenyl]methylideneamino]acetate (PubChem CID 11858768) has the molecular formula C18H13F6NO2 and a molecular weight of 389.30 g/mol. Its IUPAC name is methyl 2-[bis[4-(trifluoromethyl)phenyl]methylideneamino]acetate.

Molecular Properties

Compound Namemethyl 2-[bis[4-(trifluoromethyl)phenyl]methylideneamino]acetate
PubChem CID11858768
Molecular FormulaC18H13F6NO2
Molecular Weight389.30 g/mol
Exact Mass389.09
IUPAC Namemethyl 2-[bis[4-(trifluoromethyl)phenyl]methylideneamino]acetate
SMILESCOC(=O)CN=C(c1ccc(C(F)(F)F)cc1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C18H13F6NO2/c1-27-15(26)10-25-16(11-2-6-13(7-3-11)17(19,20)21)12-4-8-14(9-5-12)18(22,23)24/h2-9H,10H2,1H3
InChIKeyURGCHABGQAFGSG-UHFFFAOYSA-N
XLogP4.73
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.30
LogP ≤ 54.73
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-(diphenylmethyleneamino)acetate
CID 319508
Methyl N-(diphenylmethylidene)glycinate
CID 563248
Tert-butyl 2-((diphenylmethylene)amino)-5,5,5-trifluoropentanoate
CID 86695928
N-(Diphenylmethylene)glycine tert-butyl ester
CID 688171
N-[4-(Trifluoromethyl)benzylidene]glycine ethyl ester
CID 11010696
Methyl 2-[4-(trifluoromethyl)benzylideneamino]ethanoate
CID 12118003
Methyl 2-[[4-(trifluoromethyl)phenyl]methylideneamino]propanoate
CID 13240769
ethyl Nalpha diphenylmethylene-L-alaninate
CID 10085120
Ethyl 2-[(diphenylmethylene)amino]-4-pentenoate
CID 10470478
n-(Diphenylmethylene)-4-fluoro-dl-leucine, ethyl ester
CID 118703503
2-Benzhydrylideneamino-4-fluorobutanoic acid t-butyl ester
CID 129710950
methyl N-(2,2-diphenyl-2-fluoroethylidene)aminoacetate
CID 129744438

Frequently Asked Questions

What is the IUPAC name of methyl 2-[bis[4-(trifluoromethyl)phenyl]methylideneamino]acetate?
The IUPAC name of methyl 2-[bis[4-(trifluoromethyl)phenyl]methylideneamino]acetate (CID 11858768) is methyl 2-[bis[4-(trifluoromethyl)phenyl]methylideneamino]acetate.
What is the SMILES notation for methyl 2-[bis[4-(trifluoromethyl)phenyl]methylideneamino]acetate?
The canonical SMILES for methyl 2-[bis[4-(trifluoromethyl)phenyl]methylideneamino]acetate is COC(=O)CN=C(c1ccc(C(F)(F)F)cc1)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of methyl 2-[bis[4-(trifluoromethyl)phenyl]methylideneamino]acetate?
The InChIKey is URGCHABGQAFGSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13F6NO2/c1-27-15(26)10-25-16(11-2-6-13(7-3-11)17(19,20)21)12-4-8-14(9-5-12)18(22,23)24/h2-9H,10H2,1H3.
What are the key properties of methyl 2-[bis[4-(trifluoromethyl)phenyl]methylideneamino]acetate?
methyl 2-[bis[4-(trifluoromethyl)phenyl]methylideneamino]acetate has a molecular weight of 389.30 g/mol, XLogP of 4.73, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[bis[4-(trifluoromethyl)phenyl]methylideneamino]acetate is sourced from PubChem (CID 11858768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).