3-[(3-chloro-4-fluorophenyl)methylamino]cyclopent-2-en-1-one

C12H11ClFNO — CID 104788475

IUPAC3-[(3-chloro-4-fluorophenyl)methylamino]cyclopent-2-en-1-one
SMILESO=C1C=C(NCc2ccc(F)c(Cl)c2)CC1
InChIInChI=1S/C12H11ClFNO/c13-11-5-8(1-4-12(11)14)7-15-9-2-3-10(16)6-9/h1,4-6,15H,2-3,7H2
InChIKeyDDXOYBHXFYXLBM-UHFFFAOYSA-N
MW239.68 g/mol
LogP2.82
Rot. Bonds3

About 3-[(3-chloro-4-fluorophenyl)methylamino]cyclopent-2-en-1-one

3-[(3-chloro-4-fluorophenyl)methylamino]cyclopent-2-en-1-one (PubChem CID 104788475) has the molecular formula C12H11ClFNO and a molecular weight of 239.68 g/mol. Its IUPAC name is 3-[(3-chloro-4-fluorophenyl)methylamino]cyclopent-2-en-1-one.

Molecular Properties

Compound Name3-[(3-chloro-4-fluorophenyl)methylamino]cyclopent-2-en-1-one
PubChem CID104788475
Molecular FormulaC12H11ClFNO
Molecular Weight239.68 g/mol
Exact Mass239.05
IUPAC Name3-[(3-chloro-4-fluorophenyl)methylamino]cyclopent-2-en-1-one
SMILESO=C1C=C(NCc2ccc(F)c(Cl)c2)CC1
InChIInChI=1S/C12H11ClFNO/c13-11-5-8(1-4-12(11)14)7-15-9-2-3-10(16)6-9/h1,4-6,15H,2-3,7H2
InChIKeyDDXOYBHXFYXLBM-UHFFFAOYSA-N
XLogP2.82
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.68
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[(3-chloro-4-fluorophenyl)methylamino]cyclopent-2-en-1-one?
The IUPAC name of 3-[(3-chloro-4-fluorophenyl)methylamino]cyclopent-2-en-1-one (CID 104788475) is 3-[(3-chloro-4-fluorophenyl)methylamino]cyclopent-2-en-1-one.
What is the SMILES notation for 3-[(3-chloro-4-fluorophenyl)methylamino]cyclopent-2-en-1-one?
The canonical SMILES for 3-[(3-chloro-4-fluorophenyl)methylamino]cyclopent-2-en-1-one is O=C1C=C(NCc2ccc(F)c(Cl)c2)CC1.
What is the InChIKey of 3-[(3-chloro-4-fluorophenyl)methylamino]cyclopent-2-en-1-one?
The InChIKey is DDXOYBHXFYXLBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClFNO/c13-11-5-8(1-4-12(11)14)7-15-9-2-3-10(16)6-9/h1,4-6,15H,2-3,7H2.
What are the key properties of 3-[(3-chloro-4-fluorophenyl)methylamino]cyclopent-2-en-1-one?
3-[(3-chloro-4-fluorophenyl)methylamino]cyclopent-2-en-1-one has a molecular weight of 239.68 g/mol, XLogP of 2.82, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-chloro-4-fluorophenyl)methylamino]cyclopent-2-en-1-one is sourced from PubChem (CID 104788475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).