3-amino-4-(2-chloro-6-fluorophenyl)but-2-enoic acid

C10H9ClFNO2 — CID 69003623

IUPAC3-amino-4-(2-chloro-6-fluorophenyl)but-2-enoic acid
SMILESNC(=CC(=O)O)Cc1c(F)cccc1Cl
InChIInChI=1S/C10H9ClFNO2/c11-8-2-1-3-9(12)7(8)4-6(13)5-10(14)15/h1-3,5H,4,13H2,(H,14,15)
InChIKeyADCRUMCFKKGTMX-UHFFFAOYSA-N
MW229.64 g/mol
LogP1.95
Rot. Bonds3

About 3-amino-4-(2-chloro-6-fluorophenyl)but-2-enoic acid

3-amino-4-(2-chloro-6-fluorophenyl)but-2-enoic acid (PubChem CID 69003623) has the molecular formula C10H9ClFNO2 and a molecular weight of 229.64 g/mol. Its IUPAC name is 3-amino-4-(2-chloro-6-fluorophenyl)but-2-enoic acid.

Molecular Properties

Compound Name3-amino-4-(2-chloro-6-fluorophenyl)but-2-enoic acid
PubChem CID69003623
Molecular FormulaC10H9ClFNO2
Molecular Weight229.64 g/mol
Exact Mass229.03
IUPAC Name3-amino-4-(2-chloro-6-fluorophenyl)but-2-enoic acid
SMILESNC(=CC(=O)O)Cc1c(F)cccc1Cl
InChIInChI=1S/C10H9ClFNO2/c11-8-2-1-3-9(12)7(8)4-6(13)5-10(14)15/h1-3,5H,4,13H2,(H,14,15)
InChIKeyADCRUMCFKKGTMX-UHFFFAOYSA-N
XLogP1.95
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.64
LogP ≤ 51.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-amino-4-(2-chloro-6-fluorophenyl)but-2-enoic acid?
The IUPAC name of 3-amino-4-(2-chloro-6-fluorophenyl)but-2-enoic acid (CID 69003623) is 3-amino-4-(2-chloro-6-fluorophenyl)but-2-enoic acid.
What is the SMILES notation for 3-amino-4-(2-chloro-6-fluorophenyl)but-2-enoic acid?
The canonical SMILES for 3-amino-4-(2-chloro-6-fluorophenyl)but-2-enoic acid is NC(=CC(=O)O)Cc1c(F)cccc1Cl.
What is the InChIKey of 3-amino-4-(2-chloro-6-fluorophenyl)but-2-enoic acid?
The InChIKey is ADCRUMCFKKGTMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9ClFNO2/c11-8-2-1-3-9(12)7(8)4-6(13)5-10(14)15/h1-3,5H,4,13H2,(H,14,15).
What are the key properties of 3-amino-4-(2-chloro-6-fluorophenyl)but-2-enoic acid?
3-amino-4-(2-chloro-6-fluorophenyl)but-2-enoic acid has a molecular weight of 229.64 g/mol, XLogP of 1.95, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-(2-chloro-6-fluorophenyl)but-2-enoic acid is sourced from PubChem (CID 69003623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).