(E)-4-[(3-chloro-4-fluorophenyl)methylamino]-3-methoxybut-3-en-2-one

C12H13ClFNO2 — CID 145173745

IUPAC(E)-4-[(3-chloro-4-fluorophenyl)methylamino]-3-methoxybut-3-en-2-one
SMILESCO/C(=C/NCc1ccc(F)c(Cl)c1)C(C)=O
InChIInChI=1S/C12H13ClFNO2/c1-8(16)12(17-2)7-15-6-9-3-4-11(14)10(13)5-9/h3-5,7,15H,6H2,1-2H3/b12-7+
InChIKeyBZISTEFEVMRICA-KPKJPENVSA-N
MW257.69 g/mol
LogP2.65
Rot. Bonds5

About (E)-4-[(3-chloro-4-fluorophenyl)methylamino]-3-methoxybut-3-en-2-one

(E)-4-[(3-chloro-4-fluorophenyl)methylamino]-3-methoxybut-3-en-2-one (PubChem CID 145173745) has the molecular formula C12H13ClFNO2 and a molecular weight of 257.69 g/mol. Its IUPAC name is (E)-4-[(3-chloro-4-fluorophenyl)methylamino]-3-methoxybut-3-en-2-one.

Molecular Properties

Compound Name(E)-4-[(3-chloro-4-fluorophenyl)methylamino]-3-methoxybut-3-en-2-one
PubChem CID145173745
Molecular FormulaC12H13ClFNO2
Molecular Weight257.69 g/mol
Exact Mass257.06
IUPAC Name(E)-4-[(3-chloro-4-fluorophenyl)methylamino]-3-methoxybut-3-en-2-one
SMILESCO/C(=C/NCc1ccc(F)c(Cl)c1)C(C)=O
InChIInChI=1S/C12H13ClFNO2/c1-8(16)12(17-2)7-15-6-9-3-4-11(14)10(13)5-9/h3-5,7,15H,6H2,1-2H3/b12-7+
InChIKeyBZISTEFEVMRICA-KPKJPENVSA-N
XLogP2.65
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.69
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-4-[(3-chloro-4-fluorophenyl)methylamino]-3-methoxybut-3-en-2-one?
The IUPAC name of (E)-4-[(3-chloro-4-fluorophenyl)methylamino]-3-methoxybut-3-en-2-one (CID 145173745) is (E)-4-[(3-chloro-4-fluorophenyl)methylamino]-3-methoxybut-3-en-2-one.
What is the SMILES notation for (E)-4-[(3-chloro-4-fluorophenyl)methylamino]-3-methoxybut-3-en-2-one?
The canonical SMILES for (E)-4-[(3-chloro-4-fluorophenyl)methylamino]-3-methoxybut-3-en-2-one is CO/C(=C/NCc1ccc(F)c(Cl)c1)C(C)=O.
What is the InChIKey of (E)-4-[(3-chloro-4-fluorophenyl)methylamino]-3-methoxybut-3-en-2-one?
The InChIKey is BZISTEFEVMRICA-KPKJPENVSA-N. The full InChI is InChI=1S/C12H13ClFNO2/c1-8(16)12(17-2)7-15-6-9-3-4-11(14)10(13)5-9/h3-5,7,15H,6H2,1-2H3/b12-7+.
What are the key properties of (E)-4-[(3-chloro-4-fluorophenyl)methylamino]-3-methoxybut-3-en-2-one?
(E)-4-[(3-chloro-4-fluorophenyl)methylamino]-3-methoxybut-3-en-2-one has a molecular weight of 257.69 g/mol, XLogP of 2.65, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[(3-chloro-4-fluorophenyl)methylamino]-3-methoxybut-3-en-2-one is sourced from PubChem (CID 145173745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).