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

C9H5Cl2F3N2O — CID 2316127

IUPAC(Z)-3-chloro-4-[(5-chloro-2-pyridinyl)amino]-1,1,1-trifluorobut-3-en-2-one
SMILESO=C(/C(Cl)=C/Nc1ccc(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)/b6-4-
InChIKeyJIQXGVKGWXPFKC-XQRVVYSFSA-N
MW285.05 g/mol
LogP3.36
Rot. Bonds3

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

(Z)-3-chloro-4-[(5-chloro-2-pyridinyl)amino]-1,1,1-trifluorobut-3-en-2-one (PubChem CID 2316127) has the molecular formula C9H5Cl2F3N2O and a molecular weight of 285.05 g/mol. Its IUPAC name is (Z)-3-chloro-4-[(5-chloro-2-pyridinyl)amino]-1,1,1-trifluorobut-3-en-2-one.

Molecular Properties

Compound Name(Z)-3-chloro-4-[(5-chloro-2-pyridinyl)amino]-1,1,1-trifluorobut-3-en-2-one
PubChem CID2316127
Molecular FormulaC9H5Cl2F3N2O
Molecular Weight285.05 g/mol
Exact Mass283.97
IUPAC Name(Z)-3-chloro-4-[(5-chloro-2-pyridinyl)amino]-1,1,1-trifluorobut-3-en-2-one
SMILESO=C(/C(Cl)=C/Nc1ccc(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)/b6-4-
InChIKeyJIQXGVKGWXPFKC-XQRVVYSFSA-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 (Z)-3-chloro-4-[(5-chloro-2-pyridinyl)amino]-1,1,1-trifluorobut-3-en-2-one?
The IUPAC name of (Z)-3-chloro-4-[(5-chloro-2-pyridinyl)amino]-1,1,1-trifluorobut-3-en-2-one (CID 2316127) is (Z)-3-chloro-4-[(5-chloro-2-pyridinyl)amino]-1,1,1-trifluorobut-3-en-2-one.
What is the SMILES notation for (Z)-3-chloro-4-[(5-chloro-2-pyridinyl)amino]-1,1,1-trifluorobut-3-en-2-one?
The canonical SMILES for (Z)-3-chloro-4-[(5-chloro-2-pyridinyl)amino]-1,1,1-trifluorobut-3-en-2-one is O=C(/C(Cl)=C/Nc1ccc(Cl)cn1)C(F)(F)F.
What is the InChIKey of (Z)-3-chloro-4-[(5-chloro-2-pyridinyl)amino]-1,1,1-trifluorobut-3-en-2-one?
The InChIKey is JIQXGVKGWXPFKC-XQRVVYSFSA-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)/b6-4-.
What are the key properties of (Z)-3-chloro-4-[(5-chloro-2-pyridinyl)amino]-1,1,1-trifluorobut-3-en-2-one?
(Z)-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 (Z)-3-chloro-4-[(5-chloro-2-pyridinyl)amino]-1,1,1-trifluorobut-3-en-2-one is sourced from PubChem (CID 2316127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).