methyl 2-[[4-(trifluoromethyl)phenyl]methylideneamino]propanoate

C12H12F3NO2 — CID 13240769

IUPACmethyl 2-[[4-(trifluoromethyl)phenyl]methylideneamino]propanoate
SMILESCOC(=O)C(C)/N=C/c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C12H12F3NO2/c1-8(11(17)18-2)16-7-9-3-5-10(6-4-9)12(13,14)15/h3-8H,1-2H3/b16-7+
InChIKeyCWEGQRYFZTUHHO-FRKPEAEDSA-N
MW259.23 g/mol
LogP2.69
Rot. Bonds3

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

methyl 2-[[4-(trifluoromethyl)phenyl]methylideneamino]propanoate (PubChem CID 13240769) has the molecular formula C12H12F3NO2 and a molecular weight of 259.23 g/mol. Its IUPAC name is methyl 2-[[4-(trifluoromethyl)phenyl]methylideneamino]propanoate.

Molecular Properties

Compound Namemethyl 2-[[4-(trifluoromethyl)phenyl]methylideneamino]propanoate
PubChem CID13240769
Molecular FormulaC12H12F3NO2
Molecular Weight259.23 g/mol
Exact Mass259.08
IUPAC Namemethyl 2-[[4-(trifluoromethyl)phenyl]methylideneamino]propanoate
SMILESCOC(=O)C(C)/N=C/c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C12H12F3NO2/c1-8(11(17)18-2)16-7-9-3-5-10(6-4-9)12(13,14)15/h3-8H,1-2H3/b16-7+
InChIKeyCWEGQRYFZTUHHO-FRKPEAEDSA-N
XLogP2.69
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.23
LogP ≤ 52.69
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

methyl 2-{[(E)-phenylmethylidene]amino}propanoate
CID 583372
Methyl [(phenylmethylidene)amino]acetate
CID 4169153
l-Alanine, N-(phenylmethylene)-, methyl ester
CID 1478228
potassium 2-[[(E)-3-phenylprop-2-enylidene]amino]propanoate
CID 101963488
N-[4-(Trifluoromethyl)benzylidene]glycine ethyl ester
CID 11010696
Methyl (E)-N-[(p-fluorophenyl)methylene]glycinate
CID 11275592
Methyl 2-[4-(trifluoromethyl)benzylideneamino]ethanoate
CID 12118003
Methyl 2-[[2-(trifluoromethyl)phenyl]methylideneamino]acetate
CID 134862378
Diethyl 2-[(2-fluorophenyl)methylideneamino]propanedioate
CID 135078350
Ethyl 2-(benzylideneamino)acetate
CID 357745
methylethyl (3E)-2-methyl-4-phenyl-3-azabut-3-enoate
CID 4209985
(R,S)-2-(Benzylidene-amino)-3-methyl-butyric acid methyl ester
CID 11806192

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[4-(trifluoromethyl)phenyl]methylideneamino]propanoate?
The IUPAC name of methyl 2-[[4-(trifluoromethyl)phenyl]methylideneamino]propanoate (CID 13240769) is methyl 2-[[4-(trifluoromethyl)phenyl]methylideneamino]propanoate.
What is the SMILES notation for methyl 2-[[4-(trifluoromethyl)phenyl]methylideneamino]propanoate?
The canonical SMILES for methyl 2-[[4-(trifluoromethyl)phenyl]methylideneamino]propanoate is COC(=O)C(C)/N=C/c1ccc(C(F)(F)F)cc1.
What is the InChIKey of methyl 2-[[4-(trifluoromethyl)phenyl]methylideneamino]propanoate?
The InChIKey is CWEGQRYFZTUHHO-FRKPEAEDSA-N. The full InChI is InChI=1S/C12H12F3NO2/c1-8(11(17)18-2)16-7-9-3-5-10(6-4-9)12(13,14)15/h3-8H,1-2H3/b16-7+.
What are the key properties of methyl 2-[[4-(trifluoromethyl)phenyl]methylideneamino]propanoate?
methyl 2-[[4-(trifluoromethyl)phenyl]methylideneamino]propanoate has a molecular weight of 259.23 g/mol, XLogP of 2.69, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[4-(trifluoromethyl)phenyl]methylideneamino]propanoate is sourced from PubChem (CID 13240769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).