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

C12H13ClFNO — CID 116606977

IUPAC3-amino-1-(2-chloro-4-fluorophenyl)hex-5-en-2-one
SMILESC=CCC(N)C(=O)Cc1ccc(F)cc1Cl
InChIInChI=1S/C12H13ClFNO/c1-2-3-11(15)12(16)6-8-4-5-9(14)7-10(8)13/h2,4-5,7,11H,1,3,6,15H2
InChIKeyABDAKCYMZJLMLS-UHFFFAOYSA-N
MW241.69 g/mol
LogP2.49
Rot. Bonds5

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

3-amino-1-(2-chloro-4-fluorophenyl)hex-5-en-2-one (PubChem CID 116606977) has the molecular formula C12H13ClFNO and a molecular weight of 241.69 g/mol. Its IUPAC name is 3-amino-1-(2-chloro-4-fluorophenyl)hex-5-en-2-one.

Molecular Properties

Compound Name3-amino-1-(2-chloro-4-fluorophenyl)hex-5-en-2-one
PubChem CID116606977
Molecular FormulaC12H13ClFNO
Molecular Weight241.69 g/mol
Exact Mass241.07
IUPAC Name3-amino-1-(2-chloro-4-fluorophenyl)hex-5-en-2-one
SMILESC=CCC(N)C(=O)Cc1ccc(F)cc1Cl
InChIInChI=1S/C12H13ClFNO/c1-2-3-11(15)12(16)6-8-4-5-9(14)7-10(8)13/h2,4-5,7,11H,1,3,6,15H2
InChIKeyABDAKCYMZJLMLS-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

3-amino-1-(4-fluorophenyl)hex-5-en-2-one
CID 116606869
3-amino-1-(2-chloro-4-fluorophenyl)-4,4-dimethylpentan-2-one
CID 116611484
2-amino-1-(2,5-difluorophenyl)pent-4-en-1-one
CID 116606859
2-amino-1-(2,4-difluorophenyl)pent-4-en-1-one
CID 116606900
1-(2-chloro-4-fluorophenyl)-3-methylpentan-2-one
CID 63717028
ethyl 4-(2-chloro-4-fluorophenyl)-2-ethyl-3-oxobutanoate
CID 63038093
3-(aminomethyl)-1-(2-chloro-4-fluorophenyl)hexan-2-one
CID 116574566
2-amino-1-(3,5-difluorophenyl)pent-4-en-1-one
CID 116607060
ethyl 4-(2-chloro-4-fluorophenyl)-3-oxo-2-propan-2-ylbutanoate
CID 63037743
1-(2-chloro-4-fluorophenyl)-3-ethoxy-4,4-dimethylpentan-2-one
CID 116710056
3-amino-1-(4-hydroxyphenyl)hex-5-en-2-one
CID 116607002
3-amino-1-(3,5-dimethylphenyl)hex-5-en-2-one
CID 116606800

Frequently Asked Questions

What is the IUPAC name of 3-amino-1-(2-chloro-4-fluorophenyl)hex-5-en-2-one?
The IUPAC name of 3-amino-1-(2-chloro-4-fluorophenyl)hex-5-en-2-one (CID 116606977) is 3-amino-1-(2-chloro-4-fluorophenyl)hex-5-en-2-one.
What is the SMILES notation for 3-amino-1-(2-chloro-4-fluorophenyl)hex-5-en-2-one?
The canonical SMILES for 3-amino-1-(2-chloro-4-fluorophenyl)hex-5-en-2-one is C=CCC(N)C(=O)Cc1ccc(F)cc1Cl.
What is the InChIKey of 3-amino-1-(2-chloro-4-fluorophenyl)hex-5-en-2-one?
The InChIKey is ABDAKCYMZJLMLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClFNO/c1-2-3-11(15)12(16)6-8-4-5-9(14)7-10(8)13/h2,4-5,7,11H,1,3,6,15H2.
What are the key properties of 3-amino-1-(2-chloro-4-fluorophenyl)hex-5-en-2-one?
3-amino-1-(2-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-(2-chloro-4-fluorophenyl)hex-5-en-2-one is sourced from PubChem (CID 116606977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).