2-fluoro-3-(2,3,4,5,6-pentachlorophenyl)prop-2-enoic acid

C9H2Cl5FO2 — CID 154492656

IUPAC2-fluoro-3-(2,3,4,5,6-pentachlorophenyl)prop-2-enoic acid
SMILESO=C(O)C(F)=Cc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl
InChIInChI=1S/C9H2Cl5FO2/c10-4-2(1-3(15)9(16)17)5(11)7(13)8(14)6(4)12/h1H,(H,16,17)
InChIKeyCCCKXPROSWBVSZ-UHFFFAOYSA-N
MW338.38 g/mol
LogP5.35
Rot. Bonds2

About 2-fluoro-3-(2,3,4,5,6-pentachlorophenyl)prop-2-enoic acid

2-fluoro-3-(2,3,4,5,6-pentachlorophenyl)prop-2-enoic acid (PubChem CID 154492656) has the molecular formula C9H2Cl5FO2 and a molecular weight of 338.38 g/mol. Its IUPAC name is 2-fluoro-3-(2,3,4,5,6-pentachlorophenyl)prop-2-enoic acid.

Molecular Properties

Compound Name2-fluoro-3-(2,3,4,5,6-pentachlorophenyl)prop-2-enoic acid
PubChem CID154492656
Molecular FormulaC9H2Cl5FO2
Molecular Weight338.38 g/mol
Exact Mass335.85
IUPAC Name2-fluoro-3-(2,3,4,5,6-pentachlorophenyl)prop-2-enoic acid
SMILESO=C(O)C(F)=Cc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl
InChIInChI=1S/C9H2Cl5FO2/c10-4-2(1-3(15)9(16)17)5(11)7(13)8(14)6(4)12/h1H,(H,16,17)
InChIKeyCCCKXPROSWBVSZ-UHFFFAOYSA-N
XLogP5.35
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500338.38
LogP ≤ 55.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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'}

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-3-(2,3,4,5,6-pentachlorophenyl)prop-2-enoic acid?
The IUPAC name of 2-fluoro-3-(2,3,4,5,6-pentachlorophenyl)prop-2-enoic acid (CID 154492656) is 2-fluoro-3-(2,3,4,5,6-pentachlorophenyl)prop-2-enoic acid.
What is the SMILES notation for 2-fluoro-3-(2,3,4,5,6-pentachlorophenyl)prop-2-enoic acid?
The canonical SMILES for 2-fluoro-3-(2,3,4,5,6-pentachlorophenyl)prop-2-enoic acid is O=C(O)C(F)=Cc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl.
What is the InChIKey of 2-fluoro-3-(2,3,4,5,6-pentachlorophenyl)prop-2-enoic acid?
The InChIKey is CCCKXPROSWBVSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H2Cl5FO2/c10-4-2(1-3(15)9(16)17)5(11)7(13)8(14)6(4)12/h1H,(H,16,17).
What are the key properties of 2-fluoro-3-(2,3,4,5,6-pentachlorophenyl)prop-2-enoic acid?
2-fluoro-3-(2,3,4,5,6-pentachlorophenyl)prop-2-enoic acid has a molecular weight of 338.38 g/mol, XLogP of 5.35, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-3-(2,3,4,5,6-pentachlorophenyl)prop-2-enoic acid is sourced from PubChem (CID 154492656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).