(Z)-3-amino-4-(2,4-difluorophenyl)but-2-enoic acid

C10H9F2NO2 — CID 18441895

IUPAC(Z)-3-amino-4-(2,4-difluorophenyl)but-2-enoic acid
SMILESN/C(=C\C(=O)O)Cc1ccc(F)cc1F
InChIInChI=1S/C10H9F2NO2/c11-7-2-1-6(9(12)4-7)3-8(13)5-10(14)15/h1-2,4-5H,3,13H2,(H,14,15)/b8-5-
InChIKeyISXWMGTYYKRVGX-YVMONPNESA-N
MW213.18 g/mol
LogP1.43
Rot. Bonds3

About (Z)-3-amino-4-(2,4-difluorophenyl)but-2-enoic acid

(Z)-3-amino-4-(2,4-difluorophenyl)but-2-enoic acid (PubChem CID 18441895) has the molecular formula C10H9F2NO2 and a molecular weight of 213.18 g/mol. Its IUPAC name is (Z)-3-amino-4-(2,4-difluorophenyl)but-2-enoic acid.

Molecular Properties

Compound Name(Z)-3-amino-4-(2,4-difluorophenyl)but-2-enoic acid
PubChem CID18441895
Molecular FormulaC10H9F2NO2
Molecular Weight213.18 g/mol
Exact Mass213.06
IUPAC Name(Z)-3-amino-4-(2,4-difluorophenyl)but-2-enoic acid
SMILESN/C(=C\C(=O)O)Cc1ccc(F)cc1F
InChIInChI=1S/C10H9F2NO2/c11-7-2-1-6(9(12)4-7)3-8(13)5-10(14)15/h1-2,4-5H,3,13H2,(H,14,15)/b8-5-
InChIKeyISXWMGTYYKRVGX-YVMONPNESA-N
XLogP1.43
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.18
LogP ≤ 51.43
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 (Z)-3-amino-4-(2,4-difluorophenyl)but-2-enoic acid?
The IUPAC name of (Z)-3-amino-4-(2,4-difluorophenyl)but-2-enoic acid (CID 18441895) is (Z)-3-amino-4-(2,4-difluorophenyl)but-2-enoic acid.
What is the SMILES notation for (Z)-3-amino-4-(2,4-difluorophenyl)but-2-enoic acid?
The canonical SMILES for (Z)-3-amino-4-(2,4-difluorophenyl)but-2-enoic acid is N/C(=C\C(=O)O)Cc1ccc(F)cc1F.
What is the InChIKey of (Z)-3-amino-4-(2,4-difluorophenyl)but-2-enoic acid?
The InChIKey is ISXWMGTYYKRVGX-YVMONPNESA-N. The full InChI is InChI=1S/C10H9F2NO2/c11-7-2-1-6(9(12)4-7)3-8(13)5-10(14)15/h1-2,4-5H,3,13H2,(H,14,15)/b8-5-.
What are the key properties of (Z)-3-amino-4-(2,4-difluorophenyl)but-2-enoic acid?
(Z)-3-amino-4-(2,4-difluorophenyl)but-2-enoic acid has a molecular weight of 213.18 g/mol, XLogP of 1.43, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-amino-4-(2,4-difluorophenyl)but-2-enoic acid is sourced from PubChem (CID 18441895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).