alpha-Fluorocinnamic acid

C9H7FO2 — CID 1550911

IUPAC(Z)-2-fluoro-3-phenylprop-2-enoic acid
SMILESC1=CC=C(C=C1)/C=C(/C(=O)O)\F
InChIInChI=1S/C9H7FO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-6H,(H,11,12)/b8-6-
InChIKeyQONCEXMULRJPPY-VURMDHGXSA-N
MW166.15 g/mol
LogP2.20
Rot. Bonds2

About alpha-Fluorocinnamic acid

alpha-Fluorocinnamic acid (PubChem CID 1550911) has the molecular formula C9H7FO2 and a molecular weight of 166.15 g/mol. Its IUPAC name is (Z)-2-fluoro-3-phenylprop-2-enoic acid.

Molecular Properties

Compound Namealpha-Fluorocinnamic acid
PubChem CID1550911
Molecular FormulaC9H7FO2
Molecular Weight166.15 g/mol
Exact Mass166.04
IUPAC Name(Z)-2-fluoro-3-phenylprop-2-enoic acid
SMILESC1=CC=C(C=C1)/C=C(/C(=O)O)\F
InChIInChI=1S/C9H7FO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-6H,(H,11,12)/b8-6-
InChIKeyQONCEXMULRJPPY-VURMDHGXSA-N
XLogP2.20
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity193

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.15
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 alpha-Fluorocinnamic acid?
The IUPAC name of alpha-Fluorocinnamic acid (CID 1550911) is (Z)-2-fluoro-3-phenylprop-2-enoic acid.
What is the SMILES notation for alpha-Fluorocinnamic acid?
The canonical SMILES for alpha-Fluorocinnamic acid is C1=CC=C(C=C1)/C=C(/C(=O)O)\F.
What is the InChIKey of alpha-Fluorocinnamic acid?
The InChIKey is QONCEXMULRJPPY-VURMDHGXSA-N. The full InChI is InChI=1S/C9H7FO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-6H,(H,11,12)/b8-6-.
What are the key properties of alpha-Fluorocinnamic acid?
alpha-Fluorocinnamic acid has a molecular weight of 166.15 g/mol, XLogP of 2.20, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for alpha-Fluorocinnamic acid is sourced from PubChem (CID 1550911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).