ethyl (2R)-4,4,4-trifluoro-2-methyl-3-phenyliminobutanoate

C13H14F3NO2 — CID 98115152

IUPACethyl (2R)-4,4,4-trifluoro-2-methyl-3-phenyliminobutanoate
SMILESCCOC(=O)[C@H](C)/C(=N\c1ccccc1)C(F)(F)F
InChIInChI=1S/C13H14F3NO2/c1-3-19-12(18)9(2)11(13(14,15)16)17-10-7-5-4-6-8-10/h4-9H,3H2,1-2H3/b17-11+/t9-/m1/s1
InChIKeyUMYPDPFVEBBHKV-KBEBAYHISA-N
MW273.25 g/mol
LogP3.52
Rot. Bonds4

About ethyl (2R)-4,4,4-trifluoro-2-methyl-3-phenyliminobutanoate

ethyl (2R)-4,4,4-trifluoro-2-methyl-3-phenyliminobutanoate (PubChem CID 98115152) has the molecular formula C13H14F3NO2 and a molecular weight of 273.25 g/mol. Its IUPAC name is ethyl (2R)-4,4,4-trifluoro-2-methyl-3-phenyliminobutanoate.

Molecular Properties

Compound Nameethyl (2R)-4,4,4-trifluoro-2-methyl-3-phenyliminobutanoate
PubChem CID98115152
Molecular FormulaC13H14F3NO2
Molecular Weight273.25 g/mol
Exact Mass273.10
IUPAC Nameethyl (2R)-4,4,4-trifluoro-2-methyl-3-phenyliminobutanoate
SMILESCCOC(=O)[C@H](C)/C(=N\c1ccccc1)C(F)(F)F
InChIInChI=1S/C13H14F3NO2/c1-3-19-12(18)9(2)11(13(14,15)16)17-10-7-5-4-6-8-10/h4-9H,3H2,1-2H3/b17-11+/t9-/m1/s1
InChIKeyUMYPDPFVEBBHKV-KBEBAYHISA-N
XLogP3.52
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.25
LogP ≤ 53.52
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 3,3,3-trifluoro-2-phenyliminopropanoate
CID 15273553
benzene-1,2-diol;diethyl 2-methylpropanedioate
CID 174542693
ethyl (2E)-2-(aminomethylidene)-4,4,4-trifluoro-3-phenyliminobutanoate
CID 169213573
ethyl 3-oxo-2-phenyliminobutanoate
CID 12761518
ethyl 3,3,3-trifluoro-2-phenylpropanoate
CID 10399031
ethyl 2-phenyliminobutanoate
CID 158237119
ethyl (2S)-2-phenylpropanoate
CID 7204861
ethyl (2R)-2-fluoro-3-oxo-3-phenylpropanoate
CID 98056042
N-benzylethanamine;diethyl 2-methylpropanedioate
CID 142885461
ethyl (2R,3S)-2-bromo-3-hydroxy-3-phenylbutanoate
CID 11500207
sodium 1-ethoxy-N-phenylmethanimidate
CID 23666386
ethyl (2R,3R)-2-fluoro-3-phenylbutanoate
CID 102075316

Frequently Asked Questions

What is the IUPAC name of ethyl (2R)-4,4,4-trifluoro-2-methyl-3-phenyliminobutanoate?
The IUPAC name of ethyl (2R)-4,4,4-trifluoro-2-methyl-3-phenyliminobutanoate (CID 98115152) is ethyl (2R)-4,4,4-trifluoro-2-methyl-3-phenyliminobutanoate.
What is the SMILES notation for ethyl (2R)-4,4,4-trifluoro-2-methyl-3-phenyliminobutanoate?
The canonical SMILES for ethyl (2R)-4,4,4-trifluoro-2-methyl-3-phenyliminobutanoate is CCOC(=O)[C@H](C)/C(=N\c1ccccc1)C(F)(F)F.
What is the InChIKey of ethyl (2R)-4,4,4-trifluoro-2-methyl-3-phenyliminobutanoate?
The InChIKey is UMYPDPFVEBBHKV-KBEBAYHISA-N. The full InChI is InChI=1S/C13H14F3NO2/c1-3-19-12(18)9(2)11(13(14,15)16)17-10-7-5-4-6-8-10/h4-9H,3H2,1-2H3/b17-11+/t9-/m1/s1.
What are the key properties of ethyl (2R)-4,4,4-trifluoro-2-methyl-3-phenyliminobutanoate?
ethyl (2R)-4,4,4-trifluoro-2-methyl-3-phenyliminobutanoate has a molecular weight of 273.25 g/mol, XLogP of 3.52, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R)-4,4,4-trifluoro-2-methyl-3-phenyliminobutanoate is sourced from PubChem (CID 98115152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).