(2,3,4,5,6-pentabromophenyl) 3-fluoroprop-2-enoate

C9H2Br5FO2 — CID 54291677

IUPAC(2,3,4,5,6-pentabromophenyl) 3-fluoroprop-2-enoate
SMILESO=C(C=CF)Oc1c(Br)c(Br)c(Br)c(Br)c1Br
InChIInChI=1S/C9H2Br5FO2/c10-4-5(11)7(13)9(8(14)6(4)12)17-3(16)1-2-15/h1-2H
InChIKeyRXXYHUVRWQEOLL-UHFFFAOYSA-N
MW560.63 g/mol
LogP5.89
Rot. Bonds2

About (2,3,4,5,6-pentabromophenyl) 3-fluoroprop-2-enoate

(2,3,4,5,6-pentabromophenyl) 3-fluoroprop-2-enoate (PubChem CID 54291677) has the molecular formula C9H2Br5FO2 and a molecular weight of 560.63 g/mol. Its IUPAC name is (2,3,4,5,6-pentabromophenyl) 3-fluoroprop-2-enoate.

Molecular Properties

Compound Name(2,3,4,5,6-pentabromophenyl) 3-fluoroprop-2-enoate
PubChem CID54291677
Molecular FormulaC9H2Br5FO2
Molecular Weight560.63 g/mol
Exact Mass555.60
IUPAC Name(2,3,4,5,6-pentabromophenyl) 3-fluoroprop-2-enoate
SMILESO=C(C=CF)Oc1c(Br)c(Br)c(Br)c(Br)c1Br
InChIInChI=1S/C9H2Br5FO2/c10-4-5(11)7(13)9(8(14)6(4)12)17-3(16)1-2-15/h1-2H
InChIKeyRXXYHUVRWQEOLL-UHFFFAOYSA-N
XLogP5.89
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.63
LogP ≤ 55.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2,3,4,5,6-pentabromophenyl) 3-fluoroprop-2-enoate?
The IUPAC name of (2,3,4,5,6-pentabromophenyl) 3-fluoroprop-2-enoate (CID 54291677) is (2,3,4,5,6-pentabromophenyl) 3-fluoroprop-2-enoate.
What is the SMILES notation for (2,3,4,5,6-pentabromophenyl) 3-fluoroprop-2-enoate?
The canonical SMILES for (2,3,4,5,6-pentabromophenyl) 3-fluoroprop-2-enoate is O=C(C=CF)Oc1c(Br)c(Br)c(Br)c(Br)c1Br.
What is the InChIKey of (2,3,4,5,6-pentabromophenyl) 3-fluoroprop-2-enoate?
The InChIKey is RXXYHUVRWQEOLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H2Br5FO2/c10-4-5(11)7(13)9(8(14)6(4)12)17-3(16)1-2-15/h1-2H.
What are the key properties of (2,3,4,5,6-pentabromophenyl) 3-fluoroprop-2-enoate?
(2,3,4,5,6-pentabromophenyl) 3-fluoroprop-2-enoate has a molecular weight of 560.63 g/mol, XLogP of 5.89, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3,4,5,6-pentabromophenyl) 3-fluoroprop-2-enoate is sourced from PubChem (CID 54291677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).