(Z)-3-(3-bromo-4-chlorophenyl)-2-fluoroprop-2-enoic acid

C9H5BrClFO2 — CID 83229881

IUPAC(Z)-3-(3-bromo-4-chlorophenyl)-2-fluoroprop-2-enoic acid
SMILESO=C(O)/C(F)=C/c1ccc(Cl)c(Br)c1
InChIInChI=1S/C9H5BrClFO2/c10-6-3-5(1-2-7(6)11)4-8(12)9(13)14/h1-4H,(H,13,14)/b8-4-
InChIKeyLDJMSSLOTUPLDN-YWEYNIOJSA-N
MW279.49 g/mol
LogP3.50
Rot. Bonds2

About (Z)-3-(3-bromo-4-chlorophenyl)-2-fluoroprop-2-enoic acid

(Z)-3-(3-bromo-4-chlorophenyl)-2-fluoroprop-2-enoic acid (PubChem CID 83229881) has the molecular formula C9H5BrClFO2 and a molecular weight of 279.49 g/mol. Its IUPAC name is (Z)-3-(3-bromo-4-chlorophenyl)-2-fluoroprop-2-enoic acid.

Molecular Properties

Compound Name(Z)-3-(3-bromo-4-chlorophenyl)-2-fluoroprop-2-enoic acid
PubChem CID83229881
Molecular FormulaC9H5BrClFO2
Molecular Weight279.49 g/mol
Exact Mass277.91
IUPAC Name(Z)-3-(3-bromo-4-chlorophenyl)-2-fluoroprop-2-enoic acid
SMILESO=C(O)/C(F)=C/c1ccc(Cl)c(Br)c1
InChIInChI=1S/C9H5BrClFO2/c10-6-3-5(1-2-7(6)11)4-8(12)9(13)14/h1-4H,(H,13,14)/b8-4-
InChIKeyLDJMSSLOTUPLDN-YWEYNIOJSA-N
XLogP3.50
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.49
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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 (Z)-3-(3-bromo-4-chlorophenyl)-2-fluoroprop-2-enoic acid?
The IUPAC name of (Z)-3-(3-bromo-4-chlorophenyl)-2-fluoroprop-2-enoic acid (CID 83229881) is (Z)-3-(3-bromo-4-chlorophenyl)-2-fluoroprop-2-enoic acid.
What is the SMILES notation for (Z)-3-(3-bromo-4-chlorophenyl)-2-fluoroprop-2-enoic acid?
The canonical SMILES for (Z)-3-(3-bromo-4-chlorophenyl)-2-fluoroprop-2-enoic acid is O=C(O)/C(F)=C/c1ccc(Cl)c(Br)c1.
What is the InChIKey of (Z)-3-(3-bromo-4-chlorophenyl)-2-fluoroprop-2-enoic acid?
The InChIKey is LDJMSSLOTUPLDN-YWEYNIOJSA-N. The full InChI is InChI=1S/C9H5BrClFO2/c10-6-3-5(1-2-7(6)11)4-8(12)9(13)14/h1-4H,(H,13,14)/b8-4-.
What are the key properties of (Z)-3-(3-bromo-4-chlorophenyl)-2-fluoroprop-2-enoic acid?
(Z)-3-(3-bromo-4-chlorophenyl)-2-fluoroprop-2-enoic acid has a molecular weight of 279.49 g/mol, XLogP of 3.50, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(3-bromo-4-chlorophenyl)-2-fluoroprop-2-enoic acid is sourced from PubChem (CID 83229881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).