ethyl (E)-3-(6-bromo-2-fluoro-3-pyridinyl)prop-2-enoate

C10H9BrFNO2 — CID 142420383

IUPACethyl (E)-3-(6-bromo-2-fluoro-3-pyridinyl)prop-2-enoate
SMILESCCOC(=O)/C=C/c1ccc(Br)nc1F
InChIInChI=1S/C10H9BrFNO2/c1-2-15-9(14)6-4-7-3-5-8(11)13-10(7)12/h3-6H,2H2,1H3/b6-4+
InChIKeySBJJHVZHAYXSQW-GQCTYLIASA-N
MW274.09 g/mol
LogP2.56
Rot. Bonds3

About ethyl (E)-3-(6-bromo-2-fluoro-3-pyridinyl)prop-2-enoate

ethyl (E)-3-(6-bromo-2-fluoro-3-pyridinyl)prop-2-enoate (PubChem CID 142420383) has the molecular formula C10H9BrFNO2 and a molecular weight of 274.09 g/mol. Its IUPAC name is ethyl (E)-3-(6-bromo-2-fluoro-3-pyridinyl)prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-(6-bromo-2-fluoro-3-pyridinyl)prop-2-enoate
PubChem CID142420383
Molecular FormulaC10H9BrFNO2
Molecular Weight274.09 g/mol
Exact Mass272.98
IUPAC Nameethyl (E)-3-(6-bromo-2-fluoro-3-pyridinyl)prop-2-enoate
SMILESCCOC(=O)/C=C/c1ccc(Br)nc1F
InChIInChI=1S/C10H9BrFNO2/c1-2-15-9(14)6-4-7-3-5-8(11)13-10(7)12/h3-6H,2H2,1H3/b6-4+
InChIKeySBJJHVZHAYXSQW-GQCTYLIASA-N
XLogP2.56
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.09
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

ethyl (E)-3-(2,6-dimethyl-3-pyridinyl)prop-2-enoate
CID 164663019
ethyl 3-(2-bromo-5-fluorophenyl)prop-2-enoate
CID 74320921
ethyl (E)-3-(2-bromo-4-hydroxyphenyl)prop-2-enoate
CID 118198345
ethyl (E)-3-[2-(2,2-dibromoethenyl)-5-fluorophenyl]prop-2-enoate
CID 102045662
ethyl 3-(2,6-dimethoxy-3-pyridinyl)prop-2-enoate
CID 169480678
ethyl (E)-3-(4-chloro-2-fluorophenyl)prop-2-enoate
CID 11009728
ethyl 3-(2-amino-4-fluorophenyl)prop-2-enoate
CID 169480131
CID 87755101
CID 87755101
ethyl (Z)-3-(5-fluoro-2-hydroxyphenyl)prop-2-enoate
CID 90656941
ethyl (E)-3-(5-fluoro-2-hydroxyphenyl)prop-2-enoate
CID 23919060
ethyl 3-(5-bromo-3-fluoro-2-hydroxyphenyl)prop-2-enoate
CID 169481245
ethyl (E)-3-(3-bromo-2-fluorophenyl)prop-2-enoate;ethyl (E)-3-(2-fluoro-3-methylphenyl)prop-2-enoate;methane
CID 159629567

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-(6-bromo-2-fluoro-3-pyridinyl)prop-2-enoate?
The IUPAC name of ethyl (E)-3-(6-bromo-2-fluoro-3-pyridinyl)prop-2-enoate (CID 142420383) is ethyl (E)-3-(6-bromo-2-fluoro-3-pyridinyl)prop-2-enoate.
What is the SMILES notation for ethyl (E)-3-(6-bromo-2-fluoro-3-pyridinyl)prop-2-enoate?
The canonical SMILES for ethyl (E)-3-(6-bromo-2-fluoro-3-pyridinyl)prop-2-enoate is CCOC(=O)/C=C/c1ccc(Br)nc1F.
What is the InChIKey of ethyl (E)-3-(6-bromo-2-fluoro-3-pyridinyl)prop-2-enoate?
The InChIKey is SBJJHVZHAYXSQW-GQCTYLIASA-N. The full InChI is InChI=1S/C10H9BrFNO2/c1-2-15-9(14)6-4-7-3-5-8(11)13-10(7)12/h3-6H,2H2,1H3/b6-4+.
What are the key properties of ethyl (E)-3-(6-bromo-2-fluoro-3-pyridinyl)prop-2-enoate?
ethyl (E)-3-(6-bromo-2-fluoro-3-pyridinyl)prop-2-enoate has a molecular weight of 274.09 g/mol, XLogP of 2.56, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-(6-bromo-2-fluoro-3-pyridinyl)prop-2-enoate is sourced from PubChem (CID 142420383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).