ethyl 3-hydroxy-2-[(2,2,2-trifluoro-1-phenylethylidene)amino]propanoate

C13H14F3NO3 — CID 150577597

IUPACethyl 3-hydroxy-2-[(2,2,2-trifluoro-1-phenylethylidene)amino]propanoate
SMILESCCOC(=O)C(CO)/N=C(\c1ccccc1)C(F)(F)F
InChIInChI=1S/C13H14F3NO3/c1-2-20-12(19)10(8-18)17-11(13(14,15)16)9-6-4-3-5-7-9/h3-7,10,18H,2,8H2,1H3/b17-11+
InChIKeyINDKVUYNGWDTIM-GZTJUZNOSA-N
MW289.25 g/mol
LogP1.96
Rot. Bonds5

About ethyl 3-hydroxy-2-[(2,2,2-trifluoro-1-phenylethylidene)amino]propanoate

ethyl 3-hydroxy-2-[(2,2,2-trifluoro-1-phenylethylidene)amino]propanoate (PubChem CID 150577597) has the molecular formula C13H14F3NO3 and a molecular weight of 289.25 g/mol. Its IUPAC name is ethyl 3-hydroxy-2-[(2,2,2-trifluoro-1-phenylethylidene)amino]propanoate.

Molecular Properties

Compound Nameethyl 3-hydroxy-2-[(2,2,2-trifluoro-1-phenylethylidene)amino]propanoate
PubChem CID150577597
Molecular FormulaC13H14F3NO3
Molecular Weight289.25 g/mol
Exact Mass289.09
IUPAC Nameethyl 3-hydroxy-2-[(2,2,2-trifluoro-1-phenylethylidene)amino]propanoate
SMILESCCOC(=O)C(CO)/N=C(\c1ccccc1)C(F)(F)F
InChIInChI=1S/C13H14F3NO3/c1-2-20-12(19)10(8-18)17-11(13(14,15)16)9-6-4-3-5-7-9/h3-7,10,18H,2,8H2,1H3/b17-11+
InChIKeyINDKVUYNGWDTIM-GZTJUZNOSA-N
XLogP1.96
TPSA58.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.25
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

Methyl 2-[[4-(trifluoromethyl)phenyl]methylideneamino]propanoate
CID 13240769
Diethyl 2-[(2-fluorophenyl)methylideneamino]propanedioate
CID 135078350
Diethyl 2-[[4-(trifluoromethyl)phenyl]methylideneamino]propanedioate
CID 25147329
Ethyl 2-(benzylideneamino)-3,3,3-trifluoropropanoate
CID 85839968
Ethyl 2-(benzylideneamino)-4,4,4-trifluoro-3-oxobutanoate
CID 134859195
Methyl N-(Diphenylmethylene)-L-serinate
CID 11000539
1,3-Diethyl 2-[(phenylmethylene)amino]propanedioate
CID 13587584
3,3,3-Trifluoro-2-(1-phenyl-ethylideneamino)-propionic acid ethyl ester
CID 10934614
Ethyl 4-phenyl-2-(trifluoromethyl)imidazole-2-carboxylate
CID 22371506
(2S)-4-fluoro-4-methyl-2-[(2,2,2-trifluoro-1-phenylethylidene)amino]pentanoic acid
CID 58599712
(2S)-3-methyl-2-[(2,2,2-trifluoro-1-phenylethylidene)amino]butanoic acid
CID 58599714
potassium;(2S)-2-[(2,2,2-trifluoro-1-phenylethylidene)amino]butanoate
CID 58599715

Frequently Asked Questions

What is the IUPAC name of ethyl 3-hydroxy-2-[(2,2,2-trifluoro-1-phenylethylidene)amino]propanoate?
The IUPAC name of ethyl 3-hydroxy-2-[(2,2,2-trifluoro-1-phenylethylidene)amino]propanoate (CID 150577597) is ethyl 3-hydroxy-2-[(2,2,2-trifluoro-1-phenylethylidene)amino]propanoate.
What is the SMILES notation for ethyl 3-hydroxy-2-[(2,2,2-trifluoro-1-phenylethylidene)amino]propanoate?
The canonical SMILES for ethyl 3-hydroxy-2-[(2,2,2-trifluoro-1-phenylethylidene)amino]propanoate is CCOC(=O)C(CO)/N=C(\c1ccccc1)C(F)(F)F.
What is the InChIKey of ethyl 3-hydroxy-2-[(2,2,2-trifluoro-1-phenylethylidene)amino]propanoate?
The InChIKey is INDKVUYNGWDTIM-GZTJUZNOSA-N. The full InChI is InChI=1S/C13H14F3NO3/c1-2-20-12(19)10(8-18)17-11(13(14,15)16)9-6-4-3-5-7-9/h3-7,10,18H,2,8H2,1H3/b17-11+.
What are the key properties of ethyl 3-hydroxy-2-[(2,2,2-trifluoro-1-phenylethylidene)amino]propanoate?
ethyl 3-hydroxy-2-[(2,2,2-trifluoro-1-phenylethylidene)amino]propanoate has a molecular weight of 289.25 g/mol, XLogP of 1.96, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-hydroxy-2-[(2,2,2-trifluoro-1-phenylethylidene)amino]propanoate is sourced from PubChem (CID 150577597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).