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

C9H4Cl3FO2 — CID 154194572

IUPAC2-fluoro-3-(3,4,5-trichlorophenyl)prop-2-enoic acid
SMILESO=C(O)C(F)=Cc1cc(Cl)c(Cl)c(Cl)c1
InChIInChI=1S/C9H4Cl3FO2/c10-5-1-4(2-6(11)8(5)12)3-7(13)9(14)15/h1-3H,(H,14,15)
InChIKeyAVPSILYNDHODGG-UHFFFAOYSA-N
MW269.49 g/mol
LogP4.04
Rot. Bonds2

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

2-fluoro-3-(3,4,5-trichlorophenyl)prop-2-enoic acid (PubChem CID 154194572) has the molecular formula C9H4Cl3FO2 and a molecular weight of 269.49 g/mol. Its IUPAC name is 2-fluoro-3-(3,4,5-trichlorophenyl)prop-2-enoic acid.

Molecular Properties

Compound Name2-fluoro-3-(3,4,5-trichlorophenyl)prop-2-enoic acid
PubChem CID154194572
Molecular FormulaC9H4Cl3FO2
Molecular Weight269.49 g/mol
Exact Mass267.93
IUPAC Name2-fluoro-3-(3,4,5-trichlorophenyl)prop-2-enoic acid
SMILESO=C(O)C(F)=Cc1cc(Cl)c(Cl)c(Cl)c1
InChIInChI=1S/C9H4Cl3FO2/c10-5-1-4(2-6(11)8(5)12)3-7(13)9(14)15/h1-3H,(H,14,15)
InChIKeyAVPSILYNDHODGG-UHFFFAOYSA-N
XLogP4.04
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.49
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'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-(3,4,5-trichlorophenyl)prop-2-enoic acid?
The IUPAC name of 2-fluoro-3-(3,4,5-trichlorophenyl)prop-2-enoic acid (CID 154194572) is 2-fluoro-3-(3,4,5-trichlorophenyl)prop-2-enoic acid.
What is the SMILES notation for 2-fluoro-3-(3,4,5-trichlorophenyl)prop-2-enoic acid?
The canonical SMILES for 2-fluoro-3-(3,4,5-trichlorophenyl)prop-2-enoic acid is O=C(O)C(F)=Cc1cc(Cl)c(Cl)c(Cl)c1.
What is the InChIKey of 2-fluoro-3-(3,4,5-trichlorophenyl)prop-2-enoic acid?
The InChIKey is AVPSILYNDHODGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H4Cl3FO2/c10-5-1-4(2-6(11)8(5)12)3-7(13)9(14)15/h1-3H,(H,14,15).
What are the key properties of 2-fluoro-3-(3,4,5-trichlorophenyl)prop-2-enoic acid?
2-fluoro-3-(3,4,5-trichlorophenyl)prop-2-enoic acid has a molecular weight of 269.49 g/mol, XLogP of 4.04, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-3-(3,4,5-trichlorophenyl)prop-2-enoic acid is sourced from PubChem (CID 154194572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).