ethyl 3-[(2,6-difluorophenyl)methylimino]butanoate

C13H15F2NO2 — CID 90756527

IUPACethyl 3-[(2,6-difluorophenyl)methylimino]butanoate
SMILESCCOC(=O)C/C(C)=N/Cc1c(F)cccc1F
InChIInChI=1S/C13H15F2NO2/c1-3-18-13(17)7-9(2)16-8-10-11(14)5-4-6-12(10)15/h4-6H,3,7-8H2,1-2H3/b16-9+
InChIKeyMOVAAIOVVQYELR-CXUHLZMHSA-N
MW255.26 g/mol
LogP2.88
Rot. Bonds5

About ethyl 3-[(2,6-difluorophenyl)methylimino]butanoate

ethyl 3-[(2,6-difluorophenyl)methylimino]butanoate (PubChem CID 90756527) has the molecular formula C13H15F2NO2 and a molecular weight of 255.26 g/mol. Its IUPAC name is ethyl 3-[(2,6-difluorophenyl)methylimino]butanoate.

Molecular Properties

Compound Nameethyl 3-[(2,6-difluorophenyl)methylimino]butanoate
PubChem CID90756527
Molecular FormulaC13H15F2NO2
Molecular Weight255.26 g/mol
Exact Mass255.11
IUPAC Nameethyl 3-[(2,6-difluorophenyl)methylimino]butanoate
SMILESCCOC(=O)C/C(C)=N/Cc1c(F)cccc1F
InChIInChI=1S/C13H15F2NO2/c1-3-18-13(17)7-9(2)16-8-10-11(14)5-4-6-12(10)15/h4-6H,3,7-8H2,1-2H3/b16-9+
InChIKeyMOVAAIOVVQYELR-CXUHLZMHSA-N
XLogP2.88
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.26
LogP ≤ 52.88
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

3-[C-methyl-N-(2-phenylethyl)carbonimidoyl]oxolan-2-one
CID 2825484
ethyl 3,3,3-trifluoro-2-[(1S)-1-phenylethyl]iminopropanoate
CID 24809216
ethyl (3R)-4,4,4-trifluoro-3-(1-phenylethylideneamino)butanoate
CID 10732018
3,3,3-Trifluoro-2-(1-phenyl-ethylimino)-propionic acid ethyl ester
CID 10945611
Ethyl 3-benzylimino-4,4,4-trifluorobutanoate
CID 134857597
(3S)-3-phenyl-5-[(2R)-3,3,3-trifluoro-2-methylpropyl]-2,3-dihydro-1,4-oxazin-6-one
CID 134858529
Acetic acid, [(phenylmethyl)imino]-, ethyl ester
CID 11344516
Ethyl 3-benzylimino-4,4-difluorobutanoate
CID 53659529
2-[(4-Fluorophenyl)methyl-methylamino]ethyl 3-iminobutanoate
CID 54141493
Ethyl 3-benzylimino-2,4-difluorobutanoate
CID 54462749
ethyl (3S)-4,4,4-trifluoro-3-(1-phenylethylideneamino)butanoate
CID 59777405
Ethyl 3-benzylimino-5-fluoro-4,4-dimethoxypentanoate
CID 90713065

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(2,6-difluorophenyl)methylimino]butanoate?
The IUPAC name of ethyl 3-[(2,6-difluorophenyl)methylimino]butanoate (CID 90756527) is ethyl 3-[(2,6-difluorophenyl)methylimino]butanoate.
What is the SMILES notation for ethyl 3-[(2,6-difluorophenyl)methylimino]butanoate?
The canonical SMILES for ethyl 3-[(2,6-difluorophenyl)methylimino]butanoate is CCOC(=O)C/C(C)=N/Cc1c(F)cccc1F.
What is the InChIKey of ethyl 3-[(2,6-difluorophenyl)methylimino]butanoate?
The InChIKey is MOVAAIOVVQYELR-CXUHLZMHSA-N. The full InChI is InChI=1S/C13H15F2NO2/c1-3-18-13(17)7-9(2)16-8-10-11(14)5-4-6-12(10)15/h4-6H,3,7-8H2,1-2H3/b16-9+.
What are the key properties of ethyl 3-[(2,6-difluorophenyl)methylimino]butanoate?
ethyl 3-[(2,6-difluorophenyl)methylimino]butanoate has a molecular weight of 255.26 g/mol, XLogP of 2.88, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(2,6-difluorophenyl)methylimino]butanoate is sourced from PubChem (CID 90756527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).