ethyl 3-(4-bromo-3-fluoroanilino)but-2-enoate

C12H13BrFNO2 — CID 154514182

IUPACethyl 3-(4-bromo-3-fluoroanilino)but-2-enoate
SMILESCCOC(=O)C=C(C)Nc1ccc(Br)c(F)c1
InChIInChI=1S/C12H13BrFNO2/c1-3-17-12(16)6-8(2)15-9-4-5-10(13)11(14)7-9/h4-7,15H,3H2,1-2H3
InChIKeyCDKITYKRKISFKR-UHFFFAOYSA-N
MW302.14 g/mol
LogP3.47
Rot. Bonds4

About ethyl 3-(4-bromo-3-fluoroanilino)but-2-enoate

ethyl 3-(4-bromo-3-fluoroanilino)but-2-enoate (PubChem CID 154514182) has the molecular formula C12H13BrFNO2 and a molecular weight of 302.14 g/mol. Its IUPAC name is ethyl 3-(4-bromo-3-fluoroanilino)but-2-enoate.

Molecular Properties

Compound Nameethyl 3-(4-bromo-3-fluoroanilino)but-2-enoate
PubChem CID154514182
Molecular FormulaC12H13BrFNO2
Molecular Weight302.14 g/mol
Exact Mass301.01
IUPAC Nameethyl 3-(4-bromo-3-fluoroanilino)but-2-enoate
SMILESCCOC(=O)C=C(C)Nc1ccc(Br)c(F)c1
InChIInChI=1S/C12H13BrFNO2/c1-3-17-12(16)6-8(2)15-9-4-5-10(13)11(14)7-9/h4-7,15H,3H2,1-2H3
InChIKeyCDKITYKRKISFKR-UHFFFAOYSA-N
XLogP3.47
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.14
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-(4-bromo-3-fluoroanilino)but-2-enoate?
The IUPAC name of ethyl 3-(4-bromo-3-fluoroanilino)but-2-enoate (CID 154514182) is ethyl 3-(4-bromo-3-fluoroanilino)but-2-enoate.
What is the SMILES notation for ethyl 3-(4-bromo-3-fluoroanilino)but-2-enoate?
The canonical SMILES for ethyl 3-(4-bromo-3-fluoroanilino)but-2-enoate is CCOC(=O)C=C(C)Nc1ccc(Br)c(F)c1.
What is the InChIKey of ethyl 3-(4-bromo-3-fluoroanilino)but-2-enoate?
The InChIKey is CDKITYKRKISFKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrFNO2/c1-3-17-12(16)6-8(2)15-9-4-5-10(13)11(14)7-9/h4-7,15H,3H2,1-2H3.
What are the key properties of ethyl 3-(4-bromo-3-fluoroanilino)but-2-enoate?
ethyl 3-(4-bromo-3-fluoroanilino)but-2-enoate has a molecular weight of 302.14 g/mol, XLogP of 3.47, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(4-bromo-3-fluoroanilino)but-2-enoate is sourced from PubChem (CID 154514182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).