(Z)-3-amino-4-(N-amino-3-chloro-2-fluoroanilino)but-3-en-2-one

C10H11ClFN3O — CID 129199613

IUPAC(Z)-3-amino-4-(N-amino-3-chloro-2-fluoroanilino)but-3-en-2-one
SMILESCC(=O)/C(N)=C/N(N)c1cccc(Cl)c1F
InChIInChI=1S/C10H11ClFN3O/c1-6(16)8(13)5-15(14)9-4-2-3-7(11)10(9)12/h2-5H,13-14H2,1H3/b8-5-
InChIKeyYZPSWYHWOYOXJP-YVMONPNESA-N
MW243.67 g/mol
LogP1.55
Rot. Bonds3

About (Z)-3-amino-4-(N-amino-3-chloro-2-fluoroanilino)but-3-en-2-one

(Z)-3-amino-4-(N-amino-3-chloro-2-fluoroanilino)but-3-en-2-one (PubChem CID 129199613) has the molecular formula C10H11ClFN3O and a molecular weight of 243.67 g/mol. Its IUPAC name is (Z)-3-amino-4-(N-amino-3-chloro-2-fluoroanilino)but-3-en-2-one.

Molecular Properties

Compound Name(Z)-3-amino-4-(N-amino-3-chloro-2-fluoroanilino)but-3-en-2-one
PubChem CID129199613
Molecular FormulaC10H11ClFN3O
Molecular Weight243.67 g/mol
Exact Mass243.06
IUPAC Name(Z)-3-amino-4-(N-amino-3-chloro-2-fluoroanilino)but-3-en-2-one
SMILESCC(=O)/C(N)=C/N(N)c1cccc(Cl)c1F
InChIInChI=1S/C10H11ClFN3O/c1-6(16)8(13)5-15(14)9-4-2-3-7(11)10(9)12/h2-5H,13-14H2,1H3/b8-5-
InChIKeyYZPSWYHWOYOXJP-YVMONPNESA-N
XLogP1.55
TPSA72.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.67
LogP ≤ 51.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (Z)-3-amino-4-(N-amino-3-chloro-2-fluoroanilino)but-3-en-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (Z)-3-amino-4-(N-amino-3-chloro-2-fluoroanilino)but-3-en-2-one?
The IUPAC name of (Z)-3-amino-4-(N-amino-3-chloro-2-fluoroanilino)but-3-en-2-one (CID 129199613) is (Z)-3-amino-4-(N-amino-3-chloro-2-fluoroanilino)but-3-en-2-one.
What is the SMILES notation for (Z)-3-amino-4-(N-amino-3-chloro-2-fluoroanilino)but-3-en-2-one?
The canonical SMILES for (Z)-3-amino-4-(N-amino-3-chloro-2-fluoroanilino)but-3-en-2-one is CC(=O)/C(N)=C/N(N)c1cccc(Cl)c1F.
What is the InChIKey of (Z)-3-amino-4-(N-amino-3-chloro-2-fluoroanilino)but-3-en-2-one?
The InChIKey is YZPSWYHWOYOXJP-YVMONPNESA-N. The full InChI is InChI=1S/C10H11ClFN3O/c1-6(16)8(13)5-15(14)9-4-2-3-7(11)10(9)12/h2-5H,13-14H2,1H3/b8-5-.
What are the key properties of (Z)-3-amino-4-(N-amino-3-chloro-2-fluoroanilino)but-3-en-2-one?
(Z)-3-amino-4-(N-amino-3-chloro-2-fluoroanilino)but-3-en-2-one has a molecular weight of 243.67 g/mol, XLogP of 1.55, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-amino-4-(N-amino-3-chloro-2-fluoroanilino)but-3-en-2-one is sourced from PubChem (CID 129199613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).