6-[1-(4-fluorophenyl)ethyl-methylamino]-6-oxohexanoic acid

C15H20FNO3 — CID 60952600

IUPAC6-[1-(4-fluorophenyl)ethyl-methylamino]-6-oxohexanoic acid
SMILESCC(c1ccc(F)cc1)N(C)C(=O)CCCCC(=O)O
InChIInChI=1S/C15H20FNO3/c1-11(12-7-9-13(16)10-8-12)17(2)14(18)5-3-4-6-15(19)20/h7-11H,3-6H2,1-2H3,(H,19,20)
InChIKeyVGAPZDSQMFNBGL-UHFFFAOYSA-N
MW281.33 g/mol
LogP2.99
Rot. Bonds7

About 6-[1-(4-fluorophenyl)ethyl-methylamino]-6-oxohexanoic acid

6-[1-(4-fluorophenyl)ethyl-methylamino]-6-oxohexanoic acid (PubChem CID 60952600) has the molecular formula C15H20FNO3 and a molecular weight of 281.33 g/mol. Its IUPAC name is 6-[1-(4-fluorophenyl)ethyl-methylamino]-6-oxohexanoic acid.

Molecular Properties

Compound Name6-[1-(4-fluorophenyl)ethyl-methylamino]-6-oxohexanoic acid
PubChem CID60952600
Molecular FormulaC15H20FNO3
Molecular Weight281.33 g/mol
Exact Mass281.14
IUPAC Name6-[1-(4-fluorophenyl)ethyl-methylamino]-6-oxohexanoic acid
SMILESCC(c1ccc(F)cc1)N(C)C(=O)CCCCC(=O)O
InChIInChI=1S/C15H20FNO3/c1-11(12-7-9-13(16)10-8-12)17(2)14(18)5-3-4-6-15(19)20/h7-11H,3-6H2,1-2H3,(H,19,20)
InChIKeyVGAPZDSQMFNBGL-UHFFFAOYSA-N
XLogP2.99
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.33
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[2-[1-(4-fluorophenyl)ethyl-methylamino]-2-oxoethyl]sulfanylacetic acid
CID 113219837
4-[(4-fluorophenyl)sulfonyl-methylamino]-N-methyl-N-(1-phenylethyl)butanamide
CID 51188184
N-[1-(4-hydroxyphenyl)ethyl]-N-methylhexanamide
CID 54912821
N-[1-(3,4-difluorophenyl)ethyl]-N-methylhexanamide
CID 86918334
N-[1-(4-hydroxyphenyl)ethyl]-N-methylpentanamide
CID 61042848
2-[[2-[1-(4-fluorophenyl)ethyl-methylamino]-2-oxoethyl]-methylamino]acetamide
CID 56815151
3-[1-(4-fluorophenyl)ethyl-methylsulfamoyl]propanoic acid
CID 60950963
6-amino-N-[1-(4-chlorophenyl)ethyl]-N-methylhexanamide
CID 54870705
3-(2-aminophenyl)-N-[1-(4-fluorophenyl)ethyl]-N-methylpropanamide;hydrochloride
CID 120608425
6-[1-(4-fluorophenyl)ethylamino]-6-oxohexanoic acid
CID 54867660
4-amino-N-[1-(4-chlorophenyl)ethyl]-N-methylbutanamide
CID 54870716
2,2-difluoro-N-[(1S)-1-(4-fluorophenyl)ethyl]-N-methylacetamide
CID 124671108

Frequently Asked Questions

What is the IUPAC name of 6-[1-(4-fluorophenyl)ethyl-methylamino]-6-oxohexanoic acid?
The IUPAC name of 6-[1-(4-fluorophenyl)ethyl-methylamino]-6-oxohexanoic acid (CID 60952600) is 6-[1-(4-fluorophenyl)ethyl-methylamino]-6-oxohexanoic acid.
What is the SMILES notation for 6-[1-(4-fluorophenyl)ethyl-methylamino]-6-oxohexanoic acid?
The canonical SMILES for 6-[1-(4-fluorophenyl)ethyl-methylamino]-6-oxohexanoic acid is CC(c1ccc(F)cc1)N(C)C(=O)CCCCC(=O)O.
What is the InChIKey of 6-[1-(4-fluorophenyl)ethyl-methylamino]-6-oxohexanoic acid?
The InChIKey is VGAPZDSQMFNBGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20FNO3/c1-11(12-7-9-13(16)10-8-12)17(2)14(18)5-3-4-6-15(19)20/h7-11H,3-6H2,1-2H3,(H,19,20).
What are the key properties of 6-[1-(4-fluorophenyl)ethyl-methylamino]-6-oxohexanoic acid?
6-[1-(4-fluorophenyl)ethyl-methylamino]-6-oxohexanoic acid has a molecular weight of 281.33 g/mol, XLogP of 2.99, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[1-(4-fluorophenyl)ethyl-methylamino]-6-oxohexanoic acid is sourced from PubChem (CID 60952600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).