3-(3-chloro-4-fluorophenyl)prop-2-enoic acid

C9H6ClFO2 — CID 2773644

IUPAC3-(3-chloro-4-fluorophenyl)prop-2-enoic acid
SMILESO=C(O)C=Cc1ccc(F)c(Cl)c1
InChIInChI=1S/C9H6ClFO2/c10-7-5-6(1-3-8(7)11)2-4-9(12)13/h1-5H,(H,12,13)
InChIKeyOYFKFZBXVYKVCD-UHFFFAOYSA-N
MW200.60 g/mol
LogP2.58
Rot. Bonds2

About 3-(3-chloro-4-fluorophenyl)prop-2-enoic acid

3-(3-chloro-4-fluorophenyl)prop-2-enoic acid (PubChem CID 2773644) has the molecular formula C9H6ClFO2 and a molecular weight of 200.60 g/mol. Its IUPAC name is 3-(3-chloro-4-fluorophenyl)prop-2-enoic acid.

Molecular Properties

Compound Name3-(3-chloro-4-fluorophenyl)prop-2-enoic acid
PubChem CID2773644
Molecular FormulaC9H6ClFO2
Molecular Weight200.60 g/mol
Exact Mass200.00
IUPAC Name3-(3-chloro-4-fluorophenyl)prop-2-enoic acid
SMILESO=C(O)C=Cc1ccc(F)c(Cl)c1
InChIInChI=1S/C9H6ClFO2/c10-7-5-6(1-3-8(7)11)2-4-9(12)13/h1-5H,(H,12,13)
InChIKeyOYFKFZBXVYKVCD-UHFFFAOYSA-N
XLogP2.58
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.60
LogP ≤ 52.58
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 3-(3-chloro-4-fluorophenyl)prop-2-enoic acid?
The IUPAC name of 3-(3-chloro-4-fluorophenyl)prop-2-enoic acid (CID 2773644) is 3-(3-chloro-4-fluorophenyl)prop-2-enoic acid.
What is the SMILES notation for 3-(3-chloro-4-fluorophenyl)prop-2-enoic acid?
The canonical SMILES for 3-(3-chloro-4-fluorophenyl)prop-2-enoic acid is O=C(O)C=Cc1ccc(F)c(Cl)c1.
What is the InChIKey of 3-(3-chloro-4-fluorophenyl)prop-2-enoic acid?
The InChIKey is OYFKFZBXVYKVCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6ClFO2/c10-7-5-6(1-3-8(7)11)2-4-9(12)13/h1-5H,(H,12,13).
What are the key properties of 3-(3-chloro-4-fluorophenyl)prop-2-enoic acid?
3-(3-chloro-4-fluorophenyl)prop-2-enoic acid has a molecular weight of 200.60 g/mol, XLogP of 2.58, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chloro-4-fluorophenyl)prop-2-enoic acid is sourced from PubChem (CID 2773644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).