3-amino-1-(3-chloro-4-fluorophenyl)-6-methoxyhexan-2-one

C13H17ClFNO2 — CID 103042620

IUPAC3-amino-1-(3-chloro-4-fluorophenyl)-6-methoxyhexan-2-one
SMILESCOCCCC(N)C(=O)Cc1ccc(F)c(Cl)c1
InChIInChI=1S/C13H17ClFNO2/c1-18-6-2-3-12(16)13(17)8-9-4-5-11(15)10(14)7-9/h4-5,7,12H,2-3,6,8,16H2,1H3
InChIKeyIPKMUXNWAHSZQC-UHFFFAOYSA-N
MW273.74 g/mol
LogP2.34
Rot. Bonds7

About 3-amino-1-(3-chloro-4-fluorophenyl)-6-methoxyhexan-2-one

3-amino-1-(3-chloro-4-fluorophenyl)-6-methoxyhexan-2-one (PubChem CID 103042620) has the molecular formula C13H17ClFNO2 and a molecular weight of 273.74 g/mol. Its IUPAC name is 3-amino-1-(3-chloro-4-fluorophenyl)-6-methoxyhexan-2-one.

Molecular Properties

Compound Name3-amino-1-(3-chloro-4-fluorophenyl)-6-methoxyhexan-2-one
PubChem CID103042620
Molecular FormulaC13H17ClFNO2
Molecular Weight273.74 g/mol
Exact Mass273.09
IUPAC Name3-amino-1-(3-chloro-4-fluorophenyl)-6-methoxyhexan-2-one
SMILESCOCCCC(N)C(=O)Cc1ccc(F)c(Cl)c1
InChIInChI=1S/C13H17ClFNO2/c1-18-6-2-3-12(16)13(17)8-9-4-5-11(15)10(14)7-9/h4-5,7,12H,2-3,6,8,16H2,1H3
InChIKeyIPKMUXNWAHSZQC-UHFFFAOYSA-N
XLogP2.34
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.74
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-amino-1-(3-chloro-4-fluorophenyl)-6-methoxyhexan-2-one?
The IUPAC name of 3-amino-1-(3-chloro-4-fluorophenyl)-6-methoxyhexan-2-one (CID 103042620) is 3-amino-1-(3-chloro-4-fluorophenyl)-6-methoxyhexan-2-one.
What is the SMILES notation for 3-amino-1-(3-chloro-4-fluorophenyl)-6-methoxyhexan-2-one?
The canonical SMILES for 3-amino-1-(3-chloro-4-fluorophenyl)-6-methoxyhexan-2-one is COCCCC(N)C(=O)Cc1ccc(F)c(Cl)c1.
What is the InChIKey of 3-amino-1-(3-chloro-4-fluorophenyl)-6-methoxyhexan-2-one?
The InChIKey is IPKMUXNWAHSZQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClFNO2/c1-18-6-2-3-12(16)13(17)8-9-4-5-11(15)10(14)7-9/h4-5,7,12H,2-3,6,8,16H2,1H3.
What are the key properties of 3-amino-1-(3-chloro-4-fluorophenyl)-6-methoxyhexan-2-one?
3-amino-1-(3-chloro-4-fluorophenyl)-6-methoxyhexan-2-one has a molecular weight of 273.74 g/mol, XLogP of 2.34, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-1-(3-chloro-4-fluorophenyl)-6-methoxyhexan-2-one is sourced from PubChem (CID 103042620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).