3-amino-1-(2-chloro-5-fluorophenyl)-6-methoxyhexan-2-one

C13H17ClFNO2 — CID 102622176

IUPAC3-amino-1-(2-chloro-5-fluorophenyl)-6-methoxyhexan-2-one
SMILESCOCCCC(N)C(=O)Cc1cc(F)ccc1Cl
InChIInChI=1S/C13H17ClFNO2/c1-18-6-2-3-12(16)13(17)8-9-7-10(15)4-5-11(9)14/h4-5,7,12H,2-3,6,8,16H2,1H3
InChIKeyOQZIXAUXDANJAU-UHFFFAOYSA-N
MW273.73 g/mol
LogP2.34
Rot. Bonds7

About 3-amino-1-(2-chloro-5-fluorophenyl)-6-methoxyhexan-2-one

3-amino-1-(2-chloro-5-fluorophenyl)-6-methoxyhexan-2-one (PubChem CID 102622176) has the molecular formula C13H17ClFNO2 and a molecular weight of 273.73 g/mol. Its IUPAC name is 3-amino-1-(2-chloro-5-fluorophenyl)-6-methoxyhexan-2-one.

Molecular Properties

Compound Name3-amino-1-(2-chloro-5-fluorophenyl)-6-methoxyhexan-2-one
PubChem CID102622176
Molecular FormulaC13H17ClFNO2
Molecular Weight273.73 g/mol
Exact Mass273.09
IUPAC Name3-amino-1-(2-chloro-5-fluorophenyl)-6-methoxyhexan-2-one
SMILESCOCCCC(N)C(=O)Cc1cc(F)ccc1Cl
InChIInChI=1S/C13H17ClFNO2/c1-18-6-2-3-12(16)13(17)8-9-7-10(15)4-5-11(9)14/h4-5,7,12H,2-3,6,8,16H2,1H3
InChIKeyOQZIXAUXDANJAU-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 ≤ 500273.73
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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Related Compounds

1-(2-Chloro-6-fluorophenyl)-5-methoxy-5-methylhexan-2-amine
CID 103031574
3-Amino-1-(3-chloro-4-fluorophenyl)-6-methoxyhexan-2-one
CID 103042620
1-[4-(Aminomethyl)oxan-4-yl]-2-(3-chloro-4-fluorophenyl)ethanone
CID 103042649
3-Amino-1-(3-chloro-4-fluorophenyl)hex-5-en-2-one
CID 103042661
4-Amino-1-(3-chloro-4-fluorophenyl)heptan-2-one
CID 103042663
3-Amino-4-(2-chloro-4-fluorophenyl)butan-2-one
CID 23388576
Methyl 2-amino-3-(2-chloro-4-fluorophenyl)propanoate
CID 64146881
Ethyl 2-amino-3-(2-chloro-4-fluorophenyl)propanoate
CID 64146977
Methyl (R)-2-amino-3-(2-chloro-4-fluorophenyl)propanoate
CID 67095291
Methyl (S)-2-amino-3-(2-chloro-4-fluorophenyl)propanoate
CID 67095294
Methyl 2-amino-3-(2-chloro-5-fluorophenyl)propanoate
CID 112704539
Tert-butyl 4-amino-3-(2-chloro-6-fluorophenyl)butanoate
CID 142451252

Frequently Asked Questions

What is the IUPAC name of 3-amino-1-(2-chloro-5-fluorophenyl)-6-methoxyhexan-2-one?
The IUPAC name of 3-amino-1-(2-chloro-5-fluorophenyl)-6-methoxyhexan-2-one (CID 102622176) is 3-amino-1-(2-chloro-5-fluorophenyl)-6-methoxyhexan-2-one.
What is the SMILES notation for 3-amino-1-(2-chloro-5-fluorophenyl)-6-methoxyhexan-2-one?
The canonical SMILES for 3-amino-1-(2-chloro-5-fluorophenyl)-6-methoxyhexan-2-one is COCCCC(N)C(=O)Cc1cc(F)ccc1Cl.
What is the InChIKey of 3-amino-1-(2-chloro-5-fluorophenyl)-6-methoxyhexan-2-one?
The InChIKey is OQZIXAUXDANJAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClFNO2/c1-18-6-2-3-12(16)13(17)8-9-7-10(15)4-5-11(9)14/h4-5,7,12H,2-3,6,8,16H2,1H3.
What are the key properties of 3-amino-1-(2-chloro-5-fluorophenyl)-6-methoxyhexan-2-one?
3-amino-1-(2-chloro-5-fluorophenyl)-6-methoxyhexan-2-one has a molecular weight of 273.73 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-(2-chloro-5-fluorophenyl)-6-methoxyhexan-2-one is sourced from PubChem (CID 102622176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).