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

C9H5Cl2F3N2O — CID 5171581

IUPAC3-chloro-4-[(5-chloro-2-pyridinyl)amino]-1,1,1-trifluorobut-3-en-2-one
SMILESO=C(C(Cl)=CNc1ccc(Cl)cn1)C(F)(F)F
InChIInChI=1S/C9H5Cl2F3N2O/c10-5-1-2-7(15-3-5)16-4-6(11)8(17)9(12,13)14/h1-4H,(H,15,16)
InChIKeyJIQXGVKGWXPFKC-UHFFFAOYSA-N
MW285.05 g/mol
LogP3.36
Rot. Bonds3

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

3-chloro-4-[(5-chloro-2-pyridinyl)amino]-1,1,1-trifluorobut-3-en-2-one (PubChem CID 5171581) has the molecular formula C9H5Cl2F3N2O and a molecular weight of 285.05 g/mol. Its IUPAC name is 3-chloro-4-[(5-chloro-2-pyridinyl)amino]-1,1,1-trifluorobut-3-en-2-one.

Molecular Properties

Compound Name3-chloro-4-[(5-chloro-2-pyridinyl)amino]-1,1,1-trifluorobut-3-en-2-one
PubChem CID5171581
Molecular FormulaC9H5Cl2F3N2O
Molecular Weight285.05 g/mol
Exact Mass283.97
IUPAC Name3-chloro-4-[(5-chloro-2-pyridinyl)amino]-1,1,1-trifluorobut-3-en-2-one
SMILESO=C(C(Cl)=CNc1ccc(Cl)cn1)C(F)(F)F
InChIInChI=1S/C9H5Cl2F3N2O/c10-5-1-2-7(15-3-5)16-4-6(11)8(17)9(12,13)14/h1-4H,(H,15,16)
InChIKeyJIQXGVKGWXPFKC-UHFFFAOYSA-N
XLogP3.36
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.05
LogP ≤ 53.36
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 3-chloro-4-[(5-chloro-2-pyridinyl)amino]-1,1,1-trifluorobut-3-en-2-one?
The IUPAC name of 3-chloro-4-[(5-chloro-2-pyridinyl)amino]-1,1,1-trifluorobut-3-en-2-one (CID 5171581) is 3-chloro-4-[(5-chloro-2-pyridinyl)amino]-1,1,1-trifluorobut-3-en-2-one.
What is the SMILES notation for 3-chloro-4-[(5-chloro-2-pyridinyl)amino]-1,1,1-trifluorobut-3-en-2-one?
The canonical SMILES for 3-chloro-4-[(5-chloro-2-pyridinyl)amino]-1,1,1-trifluorobut-3-en-2-one is O=C(C(Cl)=CNc1ccc(Cl)cn1)C(F)(F)F.
What is the InChIKey of 3-chloro-4-[(5-chloro-2-pyridinyl)amino]-1,1,1-trifluorobut-3-en-2-one?
The InChIKey is JIQXGVKGWXPFKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5Cl2F3N2O/c10-5-1-2-7(15-3-5)16-4-6(11)8(17)9(12,13)14/h1-4H,(H,15,16).
What are the key properties of 3-chloro-4-[(5-chloro-2-pyridinyl)amino]-1,1,1-trifluorobut-3-en-2-one?
3-chloro-4-[(5-chloro-2-pyridinyl)amino]-1,1,1-trifluorobut-3-en-2-one has a molecular weight of 285.05 g/mol, XLogP of 3.36, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[(5-chloro-2-pyridinyl)amino]-1,1,1-trifluorobut-3-en-2-one is sourced from PubChem (CID 5171581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).