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

C9H6ClFO2 — CID 54370151

IUPAC3-(4-chlorophenyl)-2-fluoroprop-2-enoic acid
SMILESO=C(O)C(F)=Cc1ccc(Cl)cc1
InChIInChI=1S/C9H6ClFO2/c10-7-3-1-6(2-4-7)5-8(11)9(12)13/h1-5H,(H,12,13)
InChIKeyUSPOTJUIFKQKGX-UHFFFAOYSA-N
MW200.60 g/mol
LogP2.73
Rot. Bonds2

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

3-(4-chlorophenyl)-2-fluoroprop-2-enoic acid (PubChem CID 54370151) has the molecular formula C9H6ClFO2 and a molecular weight of 200.60 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-2-fluoroprop-2-enoic acid.

Molecular Properties

Compound Name3-(4-chlorophenyl)-2-fluoroprop-2-enoic acid
PubChem CID54370151
Molecular FormulaC9H6ClFO2
Molecular Weight200.60 g/mol
Exact Mass200.00
IUPAC Name3-(4-chlorophenyl)-2-fluoroprop-2-enoic acid
SMILESO=C(O)C(F)=Cc1ccc(Cl)cc1
InChIInChI=1S/C9H6ClFO2/c10-7-3-1-6(2-4-7)5-8(11)9(12)13/h1-5H,(H,12,13)
InChIKeyUSPOTJUIFKQKGX-UHFFFAOYSA-N
XLogP2.73
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 ≤ 52.73
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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Related Compounds

CID 688026
CID 688026
CID 1530234
CID 1530234
CID 1550911
CID 1550911
CID 688027
CID 688027
CID 700642
CID 700642
CID 637797
CID 637797
CID 735833
CID 735833
CID 2363776
CID 2363776
CID 671716
CID 671716
CID 731762
CID 731762
CID 5373977
CID 5373977
CID 18607
CID 18607

Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-2-fluoroprop-2-enoic acid?
The IUPAC name of 3-(4-chlorophenyl)-2-fluoroprop-2-enoic acid (CID 54370151) is 3-(4-chlorophenyl)-2-fluoroprop-2-enoic acid.
What is the SMILES notation for 3-(4-chlorophenyl)-2-fluoroprop-2-enoic acid?
The canonical SMILES for 3-(4-chlorophenyl)-2-fluoroprop-2-enoic acid is O=C(O)C(F)=Cc1ccc(Cl)cc1.
What is the InChIKey of 3-(4-chlorophenyl)-2-fluoroprop-2-enoic acid?
The InChIKey is USPOTJUIFKQKGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6ClFO2/c10-7-3-1-6(2-4-7)5-8(11)9(12)13/h1-5H,(H,12,13).
What are the key properties of 3-(4-chlorophenyl)-2-fluoroprop-2-enoic acid?
3-(4-chlorophenyl)-2-fluoroprop-2-enoic acid has a molecular weight of 200.60 g/mol, XLogP of 2.73, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-2-fluoroprop-2-enoic acid is sourced from PubChem (CID 54370151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).