ethyl 3-bromo-3-[2-fluoro-4-(prop-2-enylamino)phenyl]prop-2-enoate

C14H15BrFNO2 — CID 88761339

IUPACethyl 3-bromo-3-[2-fluoro-4-(prop-2-enylamino)phenyl]prop-2-enoate
SMILESC=CCNc1ccc(C(Br)=CC(=O)OCC)c(F)c1
InChIInChI=1S/C14H15BrFNO2/c1-3-7-17-10-5-6-11(13(16)8-10)12(15)9-14(18)19-4-2/h3,5-6,8-9,17H,1,4,7H2,2H3
InChIKeyWQPXZTBFQUQXGL-UHFFFAOYSA-N
MW328.18 g/mol
LogP3.72
Rot. Bonds6

About ethyl 3-bromo-3-[2-fluoro-4-(prop-2-enylamino)phenyl]prop-2-enoate

ethyl 3-bromo-3-[2-fluoro-4-(prop-2-enylamino)phenyl]prop-2-enoate (PubChem CID 88761339) has the molecular formula C14H15BrFNO2 and a molecular weight of 328.18 g/mol. Its IUPAC name is ethyl 3-bromo-3-[2-fluoro-4-(prop-2-enylamino)phenyl]prop-2-enoate.

Molecular Properties

Compound Nameethyl 3-bromo-3-[2-fluoro-4-(prop-2-enylamino)phenyl]prop-2-enoate
PubChem CID88761339
Molecular FormulaC14H15BrFNO2
Molecular Weight328.18 g/mol
Exact Mass327.03
IUPAC Nameethyl 3-bromo-3-[2-fluoro-4-(prop-2-enylamino)phenyl]prop-2-enoate
SMILESC=CCNc1ccc(C(Br)=CC(=O)OCC)c(F)c1
InChIInChI=1S/C14H15BrFNO2/c1-3-7-17-10-5-6-11(13(16)8-10)12(15)9-14(18)19-4-2/h3,5-6,8-9,17H,1,4,7H2,2H3
InChIKeyWQPXZTBFQUQXGL-UHFFFAOYSA-N
XLogP3.72
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.18
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-bromo-3-[2-fluoro-4-(prop-2-enylamino)phenyl]prop-2-enoate?
The IUPAC name of ethyl 3-bromo-3-[2-fluoro-4-(prop-2-enylamino)phenyl]prop-2-enoate (CID 88761339) is ethyl 3-bromo-3-[2-fluoro-4-(prop-2-enylamino)phenyl]prop-2-enoate.
What is the SMILES notation for ethyl 3-bromo-3-[2-fluoro-4-(prop-2-enylamino)phenyl]prop-2-enoate?
The canonical SMILES for ethyl 3-bromo-3-[2-fluoro-4-(prop-2-enylamino)phenyl]prop-2-enoate is C=CCNc1ccc(C(Br)=CC(=O)OCC)c(F)c1.
What is the InChIKey of ethyl 3-bromo-3-[2-fluoro-4-(prop-2-enylamino)phenyl]prop-2-enoate?
The InChIKey is WQPXZTBFQUQXGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15BrFNO2/c1-3-7-17-10-5-6-11(13(16)8-10)12(15)9-14(18)19-4-2/h3,5-6,8-9,17H,1,4,7H2,2H3.
What are the key properties of ethyl 3-bromo-3-[2-fluoro-4-(prop-2-enylamino)phenyl]prop-2-enoate?
ethyl 3-bromo-3-[2-fluoro-4-(prop-2-enylamino)phenyl]prop-2-enoate has a molecular weight of 328.18 g/mol, XLogP of 3.72, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-bromo-3-[2-fluoro-4-(prop-2-enylamino)phenyl]prop-2-enoate is sourced from PubChem (CID 88761339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).