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

C12H13ClFNO — CID 103042661

IUPAC3-amino-1-(3-chloro-4-fluorophenyl)hex-5-en-2-one
SMILESC=CCC(N)C(=O)Cc1ccc(F)c(Cl)c1
InChIInChI=1S/C12H13ClFNO/c1-2-3-11(15)12(16)7-8-4-5-10(14)9(13)6-8/h2,4-6,11H,1,3,7,15H2
InChIKeySSMIUQKLSRPWOL-UHFFFAOYSA-N
MW241.69 g/mol
LogP2.49
Rot. Bonds5

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

3-amino-1-(3-chloro-4-fluorophenyl)hex-5-en-2-one (PubChem CID 103042661) has the molecular formula C12H13ClFNO and a molecular weight of 241.69 g/mol. Its IUPAC name is 3-amino-1-(3-chloro-4-fluorophenyl)hex-5-en-2-one.

Molecular Properties

Compound Name3-amino-1-(3-chloro-4-fluorophenyl)hex-5-en-2-one
PubChem CID103042661
Molecular FormulaC12H13ClFNO
Molecular Weight241.69 g/mol
Exact Mass241.07
IUPAC Name3-amino-1-(3-chloro-4-fluorophenyl)hex-5-en-2-one
SMILESC=CCC(N)C(=O)Cc1ccc(F)c(Cl)c1
InChIInChI=1S/C12H13ClFNO/c1-2-3-11(15)12(16)7-8-4-5-10(14)9(13)6-8/h2,4-6,11H,1,3,7,15H2
InChIKeySSMIUQKLSRPWOL-UHFFFAOYSA-N
XLogP2.49
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.69
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 3-amino-1-(3-chloro-4-fluorophenyl)hex-5-en-2-one?
The IUPAC name of 3-amino-1-(3-chloro-4-fluorophenyl)hex-5-en-2-one (CID 103042661) is 3-amino-1-(3-chloro-4-fluorophenyl)hex-5-en-2-one.
What is the SMILES notation for 3-amino-1-(3-chloro-4-fluorophenyl)hex-5-en-2-one?
The canonical SMILES for 3-amino-1-(3-chloro-4-fluorophenyl)hex-5-en-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-en-2-one?
The InChIKey is SSMIUQKLSRPWOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClFNO/c1-2-3-11(15)12(16)7-8-4-5-10(14)9(13)6-8/h2,4-6,11H,1,3,7,15H2.
What are the key properties of 3-amino-1-(3-chloro-4-fluorophenyl)hex-5-en-2-one?
3-amino-1-(3-chloro-4-fluorophenyl)hex-5-en-2-one has a molecular weight of 241.69 g/mol, XLogP of 2.49, 5 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-en-2-one is sourced from PubChem (CID 103042661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).