ethyl 3-bromo-3,3-difluoro-2-(4-methoxyphenyl)iminopropanoate

C12H12BrF2NO3 — CID 11209878

IUPACethyl 3-bromo-3,3-difluoro-2-(4-methoxyphenyl)iminopropanoate
SMILESCCOC(=O)/C(=N\c1ccc(OC)cc1)C(F)(F)Br
InChIInChI=1S/C12H12BrF2NO3/c1-3-19-11(17)10(12(13,14)15)16-8-4-6-9(18-2)7-5-8/h4-7H,3H2,1-2H3/b16-10+
InChIKeyLVBQGKDBFNFICW-MHWRWJLKSA-N
MW336.13 g/mol
LogP3.32
Rot. Bonds5

About ethyl 3-bromo-3,3-difluoro-2-(4-methoxyphenyl)iminopropanoate

ethyl 3-bromo-3,3-difluoro-2-(4-methoxyphenyl)iminopropanoate (PubChem CID 11209878) has the molecular formula C12H12BrF2NO3 and a molecular weight of 336.13 g/mol. Its IUPAC name is ethyl 3-bromo-3,3-difluoro-2-(4-methoxyphenyl)iminopropanoate.

Molecular Properties

Compound Nameethyl 3-bromo-3,3-difluoro-2-(4-methoxyphenyl)iminopropanoate
PubChem CID11209878
Molecular FormulaC12H12BrF2NO3
Molecular Weight336.13 g/mol
Exact Mass335.00
IUPAC Nameethyl 3-bromo-3,3-difluoro-2-(4-methoxyphenyl)iminopropanoate
SMILESCCOC(=O)/C(=N\c1ccc(OC)cc1)C(F)(F)Br
InChIInChI=1S/C12H12BrF2NO3/c1-3-19-11(17)10(12(13,14)15)16-8-4-6-9(18-2)7-5-8/h4-7H,3H2,1-2H3/b16-10+
InChIKeyLVBQGKDBFNFICW-MHWRWJLKSA-N
XLogP3.32
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.13
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

p-(Trifluoromethoxy)phenyl isocyanate
CID 92298
(5e)-5-[(4-Methoxyphenyl)imino]furan-2(5h)-one
CID 241796
Ethyl 2-{[4-(trifluoromethoxy)phenyl]hydrazono}propanoate
CID 9584514
1-(Difluoromethoxy)-4-isocyanatobenzene
CID 2733371
Ethyl (2Z)-2-[[4-(trifluoromethoxy)phenyl]hydrazinylidene]propanoate
CID 5716076
1-bromo-2,2,2-trifluoro-N-(4-methoxyphenyl)ethanimine
CID 10423865
Ethyl 3,3,3-trifluoro-2-((4-methoxyphenyl)imino)propanoate
CID 11140326
4-Methoxybenzenediazonium;2,2,2-trifluoroacetate
CID 13639194
4-Methoxy-N-(1-methyl-2,2,2-trifluoroethylidene)aniline
CID 14116536
1,1,1,3,3,3-hexafluoro-N-(4-methoxyphenyl)propan-2-imine
CID 15471547
Methyl 2-(4-methoxyphenyl)iminoacetate
CID 11019710
Benzene, 1-isocyanato-4-[(1,2,2-trifluoroethenyl)oxy]-
CID 86228785

Frequently Asked Questions

What is the IUPAC name of ethyl 3-bromo-3,3-difluoro-2-(4-methoxyphenyl)iminopropanoate?
The IUPAC name of ethyl 3-bromo-3,3-difluoro-2-(4-methoxyphenyl)iminopropanoate (CID 11209878) is ethyl 3-bromo-3,3-difluoro-2-(4-methoxyphenyl)iminopropanoate.
What is the SMILES notation for ethyl 3-bromo-3,3-difluoro-2-(4-methoxyphenyl)iminopropanoate?
The canonical SMILES for ethyl 3-bromo-3,3-difluoro-2-(4-methoxyphenyl)iminopropanoate is CCOC(=O)/C(=N\c1ccc(OC)cc1)C(F)(F)Br.
What is the InChIKey of ethyl 3-bromo-3,3-difluoro-2-(4-methoxyphenyl)iminopropanoate?
The InChIKey is LVBQGKDBFNFICW-MHWRWJLKSA-N. The full InChI is InChI=1S/C12H12BrF2NO3/c1-3-19-11(17)10(12(13,14)15)16-8-4-6-9(18-2)7-5-8/h4-7H,3H2,1-2H3/b16-10+.
What are the key properties of ethyl 3-bromo-3,3-difluoro-2-(4-methoxyphenyl)iminopropanoate?
ethyl 3-bromo-3,3-difluoro-2-(4-methoxyphenyl)iminopropanoate has a molecular weight of 336.13 g/mol, XLogP of 3.32, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-bromo-3,3-difluoro-2-(4-methoxyphenyl)iminopropanoate is sourced from PubChem (CID 11209878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).