(4-bromo-5-fluorothiophen-2-yl) prop-2-enoate

C7H4BrFO2S — CID 170959058

IUPAC(4-bromo-5-fluorothiophen-2-yl) prop-2-enoate
SMILESC=CC(=O)Oc1cc(Br)c(F)s1
InChIInChI=1S/C7H4BrFO2S/c1-2-5(10)11-6-3-4(8)7(9)12-6/h2-3H,1H2
InChIKeyRFPPZSFWLZULKG-UHFFFAOYSA-N
MW251.08 g/mol
LogP2.74
Rot. Bonds2

About (4-bromo-5-fluorothiophen-2-yl) prop-2-enoate

(4-bromo-5-fluorothiophen-2-yl) prop-2-enoate (PubChem CID 170959058) has the molecular formula C7H4BrFO2S and a molecular weight of 251.08 g/mol. Its IUPAC name is (4-bromo-5-fluorothiophen-2-yl) prop-2-enoate.

Molecular Properties

Compound Name(4-bromo-5-fluorothiophen-2-yl) prop-2-enoate
PubChem CID170959058
Molecular FormulaC7H4BrFO2S
Molecular Weight251.08 g/mol
Exact Mass249.91
IUPAC Name(4-bromo-5-fluorothiophen-2-yl) prop-2-enoate
SMILESC=CC(=O)Oc1cc(Br)c(F)s1
InChIInChI=1S/C7H4BrFO2S/c1-2-5(10)11-6-3-4(8)7(9)12-6/h2-3H,1H2
InChIKeyRFPPZSFWLZULKG-UHFFFAOYSA-N
XLogP2.74
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.08
LogP ≤ 52.74
H-Bond Donors ≤ 50
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 (4-bromo-5-fluorothiophen-2-yl) prop-2-enoate?
The IUPAC name of (4-bromo-5-fluorothiophen-2-yl) prop-2-enoate (CID 170959058) is (4-bromo-5-fluorothiophen-2-yl) prop-2-enoate.
What is the SMILES notation for (4-bromo-5-fluorothiophen-2-yl) prop-2-enoate?
The canonical SMILES for (4-bromo-5-fluorothiophen-2-yl) prop-2-enoate is C=CC(=O)Oc1cc(Br)c(F)s1.
What is the InChIKey of (4-bromo-5-fluorothiophen-2-yl) prop-2-enoate?
The InChIKey is RFPPZSFWLZULKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H4BrFO2S/c1-2-5(10)11-6-3-4(8)7(9)12-6/h2-3H,1H2.
What are the key properties of (4-bromo-5-fluorothiophen-2-yl) prop-2-enoate?
(4-bromo-5-fluorothiophen-2-yl) prop-2-enoate has a molecular weight of 251.08 g/mol, XLogP of 2.74, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromo-5-fluorothiophen-2-yl) prop-2-enoate is sourced from PubChem (CID 170959058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).