(Z)-4-[(5-bromo-2-pyridinyl)amino]-3-chloro-1,1,1-trifluorobut-3-en-2-one

C9H5BrClF3N2O — CID 2316123

IUPAC(Z)-4-[(5-bromo-2-pyridinyl)amino]-3-chloro-1,1,1-trifluorobut-3-en-2-one
SMILESO=C(/C(Cl)=C/Nc1ccc(Br)cn1)C(F)(F)F
InChIInChI=1S/C9H5BrClF3N2O/c10-5-1-2-7(15-3-5)16-4-6(11)8(17)9(12,13)14/h1-4H,(H,15,16)/b6-4-
InChIKeyAFYLTZKQGSVMBB-XQRVVYSFSA-N
MW329.50 g/mol
LogP3.47
Rot. Bonds3

About (Z)-4-[(5-bromo-2-pyridinyl)amino]-3-chloro-1,1,1-trifluorobut-3-en-2-one

(Z)-4-[(5-bromo-2-pyridinyl)amino]-3-chloro-1,1,1-trifluorobut-3-en-2-one (PubChem CID 2316123) has the molecular formula C9H5BrClF3N2O and a molecular weight of 329.50 g/mol. Its IUPAC name is (Z)-4-[(5-bromo-2-pyridinyl)amino]-3-chloro-1,1,1-trifluorobut-3-en-2-one.

Molecular Properties

Compound Name(Z)-4-[(5-bromo-2-pyridinyl)amino]-3-chloro-1,1,1-trifluorobut-3-en-2-one
PubChem CID2316123
Molecular FormulaC9H5BrClF3N2O
Molecular Weight329.50 g/mol
Exact Mass327.92
IUPAC Name(Z)-4-[(5-bromo-2-pyridinyl)amino]-3-chloro-1,1,1-trifluorobut-3-en-2-one
SMILESO=C(/C(Cl)=C/Nc1ccc(Br)cn1)C(F)(F)F
InChIInChI=1S/C9H5BrClF3N2O/c10-5-1-2-7(15-3-5)16-4-6(11)8(17)9(12,13)14/h1-4H,(H,15,16)/b6-4-
InChIKeyAFYLTZKQGSVMBB-XQRVVYSFSA-N
XLogP3.47
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.50
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (Z)-4-[(5-bromo-2-pyridinyl)amino]-3-chloro-1,1,1-trifluorobut-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)-4-[(5-bromo-2-pyridinyl)amino]-3-chloro-1,1,1-trifluorobut-3-en-2-one?
The IUPAC name of (Z)-4-[(5-bromo-2-pyridinyl)amino]-3-chloro-1,1,1-trifluorobut-3-en-2-one (CID 2316123) is (Z)-4-[(5-bromo-2-pyridinyl)amino]-3-chloro-1,1,1-trifluorobut-3-en-2-one.
What is the SMILES notation for (Z)-4-[(5-bromo-2-pyridinyl)amino]-3-chloro-1,1,1-trifluorobut-3-en-2-one?
The canonical SMILES for (Z)-4-[(5-bromo-2-pyridinyl)amino]-3-chloro-1,1,1-trifluorobut-3-en-2-one is O=C(/C(Cl)=C/Nc1ccc(Br)cn1)C(F)(F)F.
What is the InChIKey of (Z)-4-[(5-bromo-2-pyridinyl)amino]-3-chloro-1,1,1-trifluorobut-3-en-2-one?
The InChIKey is AFYLTZKQGSVMBB-XQRVVYSFSA-N. The full InChI is InChI=1S/C9H5BrClF3N2O/c10-5-1-2-7(15-3-5)16-4-6(11)8(17)9(12,13)14/h1-4H,(H,15,16)/b6-4-.
What are the key properties of (Z)-4-[(5-bromo-2-pyridinyl)amino]-3-chloro-1,1,1-trifluorobut-3-en-2-one?
(Z)-4-[(5-bromo-2-pyridinyl)amino]-3-chloro-1,1,1-trifluorobut-3-en-2-one has a molecular weight of 329.50 g/mol, XLogP of 3.47, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-[(5-bromo-2-pyridinyl)amino]-3-chloro-1,1,1-trifluorobut-3-en-2-one is sourced from PubChem (CID 2316123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).