ethyl 2-[(4-bromo-2,5-difluoroanilino)methyl]prop-2-enoate

C12H12BrF2NO2 — CID 107613453

IUPACethyl 2-[(4-bromo-2,5-difluoroanilino)methyl]prop-2-enoate
SMILESC=C(CNc1cc(F)c(Br)cc1F)C(=O)OCC
InChIInChI=1S/C12H12BrF2NO2/c1-3-18-12(17)7(2)6-16-11-5-9(14)8(13)4-10(11)15/h4-5,16H,2-3,6H2,1H3
InChIKeyBRADDKPXJAIMGO-UHFFFAOYSA-N
MW320.13 g/mol
LogP3.26
Rot. Bonds5

About ethyl 2-[(4-bromo-2,5-difluoroanilino)methyl]prop-2-enoate

ethyl 2-[(4-bromo-2,5-difluoroanilino)methyl]prop-2-enoate (PubChem CID 107613453) has the molecular formula C12H12BrF2NO2 and a molecular weight of 320.13 g/mol. Its IUPAC name is ethyl 2-[(4-bromo-2,5-difluoroanilino)methyl]prop-2-enoate.

Molecular Properties

Compound Nameethyl 2-[(4-bromo-2,5-difluoroanilino)methyl]prop-2-enoate
PubChem CID107613453
Molecular FormulaC12H12BrF2NO2
Molecular Weight320.13 g/mol
Exact Mass319.00
IUPAC Nameethyl 2-[(4-bromo-2,5-difluoroanilino)methyl]prop-2-enoate
SMILESC=C(CNc1cc(F)c(Br)cc1F)C(=O)OCC
InChIInChI=1S/C12H12BrF2NO2/c1-3-18-12(17)7(2)6-16-11-5-9(14)8(13)4-10(11)15/h4-5,16H,2-3,6H2,1H3
InChIKeyBRADDKPXJAIMGO-UHFFFAOYSA-N
XLogP3.26
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.13
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-[(4-bromo-3-fluoroanilino)methyl]prop-2-enoate
CID 103252687
ethyl 2-[(2,4,6-trifluoroanilino)methyl]prop-2-enoate
CID 103255006
ethyl 2-[(2-bromoanilino)methyl]prop-2-enoate
CID 103234400
ethyl 2-[(5-chloro-2-methylanilino)methyl]prop-2-enoate
CID 103230537
ethyl 2-[(4-bromo-2,3-dichloroanilino)methyl]prop-2-enoate
CID 107791312
ethyl 2-[(2-chloro-4-fluoroanilino)methyl]prop-2-enoate
CID 103236693
ethyl 2-[(2-bromo-4-cyanoanilino)methyl]prop-2-enoate
CID 107791389
ethyl 2-[(2,6-dibromoanilino)methyl]prop-2-enoate
CID 107601034
2-(4-bromo-2,5-difluoroanilino)-N-pentan-3-ylacetamide
CID 103843112
2-(4-bromo-2,5-difluoroanilino)-N-propylacetamide
CID 103843113
ethyl N-(5-bromo-2,4-difluorophenyl)carbamate
CID 102855180
ethyl 2-(4-bromo-3-fluorophenyl)prop-2-enoate
CID 141270822

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(4-bromo-2,5-difluoroanilino)methyl]prop-2-enoate?
The IUPAC name of ethyl 2-[(4-bromo-2,5-difluoroanilino)methyl]prop-2-enoate (CID 107613453) is ethyl 2-[(4-bromo-2,5-difluoroanilino)methyl]prop-2-enoate.
What is the SMILES notation for ethyl 2-[(4-bromo-2,5-difluoroanilino)methyl]prop-2-enoate?
The canonical SMILES for ethyl 2-[(4-bromo-2,5-difluoroanilino)methyl]prop-2-enoate is C=C(CNc1cc(F)c(Br)cc1F)C(=O)OCC.
What is the InChIKey of ethyl 2-[(4-bromo-2,5-difluoroanilino)methyl]prop-2-enoate?
The InChIKey is BRADDKPXJAIMGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrF2NO2/c1-3-18-12(17)7(2)6-16-11-5-9(14)8(13)4-10(11)15/h4-5,16H,2-3,6H2,1H3.
What are the key properties of ethyl 2-[(4-bromo-2,5-difluoroanilino)methyl]prop-2-enoate?
ethyl 2-[(4-bromo-2,5-difluoroanilino)methyl]prop-2-enoate has a molecular weight of 320.13 g/mol, XLogP of 3.26, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(4-bromo-2,5-difluoroanilino)methyl]prop-2-enoate is sourced from PubChem (CID 107613453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).