ethyl (3R)-3-(benzylideneamino)-4,4,4-trifluorobutanoate

C13H14F3NO2 — CID 134857525

IUPACethyl (3R)-3-(benzylideneamino)-4,4,4-trifluorobutanoate
SMILESCCOC(=O)C[C@@H](/N=C/c1ccccc1)C(F)(F)F
InChIInChI=1S/C13H14F3NO2/c1-2-19-12(18)8-11(13(14,15)16)17-9-10-6-4-3-5-7-10/h3-7,9,11H,2,8H2,1H3/b17-9+/t11-/m1/s1
InChIKeyJFEKZLNPPRUFFJ-LBFZPMSMSA-N
MW273.25 g/mol
LogP2.99
Rot. Bonds5

About ethyl (3R)-3-(benzylideneamino)-4,4,4-trifluorobutanoate

ethyl (3R)-3-(benzylideneamino)-4,4,4-trifluorobutanoate (PubChem CID 134857525) has the molecular formula C13H14F3NO2 and a molecular weight of 273.25 g/mol. Its IUPAC name is ethyl (3R)-3-(benzylideneamino)-4,4,4-trifluorobutanoate.

Molecular Properties

Compound Nameethyl (3R)-3-(benzylideneamino)-4,4,4-trifluorobutanoate
PubChem CID134857525
Molecular FormulaC13H14F3NO2
Molecular Weight273.25 g/mol
Exact Mass273.10
IUPAC Nameethyl (3R)-3-(benzylideneamino)-4,4,4-trifluorobutanoate
SMILESCCOC(=O)C[C@@H](/N=C/c1ccccc1)C(F)(F)F
InChIInChI=1S/C13H14F3NO2/c1-2-19-12(18)8-11(13(14,15)16)17-9-10-6-4-3-5-7-10/h3-7,9,11H,2,8H2,1H3/b17-9+/t11-/m1/s1
InChIKeyJFEKZLNPPRUFFJ-LBFZPMSMSA-N
XLogP2.99
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.25
LogP ≤ 52.99
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
l-Alanine, N-(phenylmethylene)-, methyl ester
CID 1478228
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 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
ethyl (3R)-4,4,4-trifluoro-3-(1-phenylethylideneamino)butanoate
CID 10732018
propan-2-yl (3R)-4,4,4-trifluoro-3-(1-phenylethylideneamino)butanoate
CID 10733036
ethyl (3R)-4,4,5,5,6,6,6-heptafluoro-3-(1-phenylethylideneamino)hexanoate
CID 10738948
ethyl 2-[(E)-3,3,3-trifluoro-1-phenylprop-1-en-2-yl]iminoacetate
CID 12177603

Frequently Asked Questions

What is the IUPAC name of ethyl (3R)-3-(benzylideneamino)-4,4,4-trifluorobutanoate?
The IUPAC name of ethyl (3R)-3-(benzylideneamino)-4,4,4-trifluorobutanoate (CID 134857525) is ethyl (3R)-3-(benzylideneamino)-4,4,4-trifluorobutanoate.
What is the SMILES notation for ethyl (3R)-3-(benzylideneamino)-4,4,4-trifluorobutanoate?
The canonical SMILES for ethyl (3R)-3-(benzylideneamino)-4,4,4-trifluorobutanoate is CCOC(=O)C[C@@H](/N=C/c1ccccc1)C(F)(F)F.
What is the InChIKey of ethyl (3R)-3-(benzylideneamino)-4,4,4-trifluorobutanoate?
The InChIKey is JFEKZLNPPRUFFJ-LBFZPMSMSA-N. The full InChI is InChI=1S/C13H14F3NO2/c1-2-19-12(18)8-11(13(14,15)16)17-9-10-6-4-3-5-7-10/h3-7,9,11H,2,8H2,1H3/b17-9+/t11-/m1/s1.
What are the key properties of ethyl (3R)-3-(benzylideneamino)-4,4,4-trifluorobutanoate?
ethyl (3R)-3-(benzylideneamino)-4,4,4-trifluorobutanoate has a molecular weight of 273.25 g/mol, XLogP of 2.99, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3R)-3-(benzylideneamino)-4,4,4-trifluorobutanoate is sourced from PubChem (CID 134857525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).