3-amino-1-(3-chloro-4-fluorophenyl)hex-5-yn-2-one

C12H11ClFNO — CID 103042660

IUPAC3-amino-1-(3-chloro-4-fluorophenyl)hex-5-yn-2-one
SMILESC#CCC(N)C(=O)Cc1ccc(F)c(Cl)c1
InChIInChI=1S/C12H11ClFNO/c1-2-3-11(15)12(16)7-8-4-5-10(14)9(13)6-8/h1,4-6,11H,3,7,15H2
InChIKeyYGPWYSVPLLWXQP-UHFFFAOYSA-N
MW239.68 g/mol
LogP1.94
Rot. Bonds4

About 3-amino-1-(3-chloro-4-fluorophenyl)hex-5-yn-2-one

3-amino-1-(3-chloro-4-fluorophenyl)hex-5-yn-2-one (PubChem CID 103042660) has the molecular formula C12H11ClFNO and a molecular weight of 239.68 g/mol. Its IUPAC name is 3-amino-1-(3-chloro-4-fluorophenyl)hex-5-yn-2-one.

Molecular Properties

Compound Name3-amino-1-(3-chloro-4-fluorophenyl)hex-5-yn-2-one
PubChem CID103042660
Molecular FormulaC12H11ClFNO
Molecular Weight239.68 g/mol
Exact Mass239.05
IUPAC Name3-amino-1-(3-chloro-4-fluorophenyl)hex-5-yn-2-one
SMILESC#CCC(N)C(=O)Cc1ccc(F)c(Cl)c1
InChIInChI=1S/C12H11ClFNO/c1-2-3-11(15)12(16)7-8-4-5-10(14)9(13)6-8/h1,4-6,11H,3,7,15H2
InChIKeyYGPWYSVPLLWXQP-UHFFFAOYSA-N
XLogP1.94
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.68
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-amino-1-(3-chloro-4-fluorophenyl)hex-5-yn-2-one?
The IUPAC name of 3-amino-1-(3-chloro-4-fluorophenyl)hex-5-yn-2-one (CID 103042660) is 3-amino-1-(3-chloro-4-fluorophenyl)hex-5-yn-2-one.
What is the SMILES notation for 3-amino-1-(3-chloro-4-fluorophenyl)hex-5-yn-2-one?
The canonical SMILES for 3-amino-1-(3-chloro-4-fluorophenyl)hex-5-yn-2-one is C#CCC(N)C(=O)Cc1ccc(F)c(Cl)c1.
What is the InChIKey of 3-amino-1-(3-chloro-4-fluorophenyl)hex-5-yn-2-one?
The InChIKey is YGPWYSVPLLWXQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClFNO/c1-2-3-11(15)12(16)7-8-4-5-10(14)9(13)6-8/h1,4-6,11H,3,7,15H2.
What are the key properties of 3-amino-1-(3-chloro-4-fluorophenyl)hex-5-yn-2-one?
3-amino-1-(3-chloro-4-fluorophenyl)hex-5-yn-2-one has a molecular weight of 239.68 g/mol, XLogP of 1.94, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-1-(3-chloro-4-fluorophenyl)hex-5-yn-2-one is sourced from PubChem (CID 103042660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).