2-fluoro-3-[2,3,5,6-tetrachloro-4-(chloromethyl)phenyl]prop-2-enoic acid

C10H4Cl5FO2 — CID 154193235

IUPAC2-fluoro-3-[2,3,5,6-tetrachloro-4-(chloromethyl)phenyl]prop-2-enoic acid
SMILESO=C(O)C(F)=Cc1c(Cl)c(Cl)c(CCl)c(Cl)c1Cl
InChIInChI=1S/C10H4Cl5FO2/c11-2-4-8(14)6(12)3(7(13)9(4)15)1-5(16)10(17)18/h1H,2H2,(H,17,18)
InChIKeyBXJBQRLIQVXSTB-UHFFFAOYSA-N
MW352.40 g/mol
LogP5.43
Rot. Bonds3

About 2-fluoro-3-[2,3,5,6-tetrachloro-4-(chloromethyl)phenyl]prop-2-enoic acid

2-fluoro-3-[2,3,5,6-tetrachloro-4-(chloromethyl)phenyl]prop-2-enoic acid (PubChem CID 154193235) has the molecular formula C10H4Cl5FO2 and a molecular weight of 352.40 g/mol. Its IUPAC name is 2-fluoro-3-[2,3,5,6-tetrachloro-4-(chloromethyl)phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name2-fluoro-3-[2,3,5,6-tetrachloro-4-(chloromethyl)phenyl]prop-2-enoic acid
PubChem CID154193235
Molecular FormulaC10H4Cl5FO2
Molecular Weight352.40 g/mol
Exact Mass349.86
IUPAC Name2-fluoro-3-[2,3,5,6-tetrachloro-4-(chloromethyl)phenyl]prop-2-enoic acid
SMILESO=C(O)C(F)=Cc1c(Cl)c(Cl)c(CCl)c(Cl)c1Cl
InChIInChI=1S/C10H4Cl5FO2/c11-2-4-8(14)6(12)3(7(13)9(4)15)1-5(16)10(17)18/h1H,2H2,(H,17,18)
InChIKeyBXJBQRLIQVXSTB-UHFFFAOYSA-N
XLogP5.43
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.40
LogP ≤ 55.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', '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-[2,3,5,6-tetrachloro-4-(chloromethyl)phenyl]prop-2-enoic acid?
The IUPAC name of 2-fluoro-3-[2,3,5,6-tetrachloro-4-(chloromethyl)phenyl]prop-2-enoic acid (CID 154193235) is 2-fluoro-3-[2,3,5,6-tetrachloro-4-(chloromethyl)phenyl]prop-2-enoic acid.
What is the SMILES notation for 2-fluoro-3-[2,3,5,6-tetrachloro-4-(chloromethyl)phenyl]prop-2-enoic acid?
The canonical SMILES for 2-fluoro-3-[2,3,5,6-tetrachloro-4-(chloromethyl)phenyl]prop-2-enoic acid is O=C(O)C(F)=Cc1c(Cl)c(Cl)c(CCl)c(Cl)c1Cl.
What is the InChIKey of 2-fluoro-3-[2,3,5,6-tetrachloro-4-(chloromethyl)phenyl]prop-2-enoic acid?
The InChIKey is BXJBQRLIQVXSTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H4Cl5FO2/c11-2-4-8(14)6(12)3(7(13)9(4)15)1-5(16)10(17)18/h1H,2H2,(H,17,18).
What are the key properties of 2-fluoro-3-[2,3,5,6-tetrachloro-4-(chloromethyl)phenyl]prop-2-enoic acid?
2-fluoro-3-[2,3,5,6-tetrachloro-4-(chloromethyl)phenyl]prop-2-enoic acid has a molecular weight of 352.40 g/mol, XLogP of 5.43, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-3-[2,3,5,6-tetrachloro-4-(chloromethyl)phenyl]prop-2-enoic acid is sourced from PubChem (CID 154193235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).