6-[(5-fluoro-2-methoxyphenyl)methylamino]-4,4-dimethylhexanoic acid

C16H24FNO3 — CID 65287183

IUPAC6-[(5-fluoro-2-methoxyphenyl)methylamino]-4,4-dimethylhexanoic acid
SMILESCOc1ccc(F)cc1CNCCC(C)(C)CCC(=O)O
InChIInChI=1S/C16H24FNO3/c1-16(2,7-6-15(19)20)8-9-18-11-12-10-13(17)4-5-14(12)21-3/h4-5,10,18H,6-9,11H2,1-3H3,(H,19,20)
InChIKeyXKROPEMPPWEJCH-UHFFFAOYSA-N
MW297.37 g/mol
LogP3.20
Rot. Bonds9

About 6-[(5-fluoro-2-methoxyphenyl)methylamino]-4,4-dimethylhexanoic acid

6-[(5-fluoro-2-methoxyphenyl)methylamino]-4,4-dimethylhexanoic acid (PubChem CID 65287183) has the molecular formula C16H24FNO3 and a molecular weight of 297.37 g/mol. Its IUPAC name is 6-[(5-fluoro-2-methoxyphenyl)methylamino]-4,4-dimethylhexanoic acid.

Molecular Properties

Compound Name6-[(5-fluoro-2-methoxyphenyl)methylamino]-4,4-dimethylhexanoic acid
PubChem CID65287183
Molecular FormulaC16H24FNO3
Molecular Weight297.37 g/mol
Exact Mass297.17
IUPAC Name6-[(5-fluoro-2-methoxyphenyl)methylamino]-4,4-dimethylhexanoic acid
SMILESCOc1ccc(F)cc1CNCCC(C)(C)CCC(=O)O
InChIInChI=1S/C16H24FNO3/c1-16(2,7-6-15(19)20)8-9-18-11-12-10-13(17)4-5-14(12)21-3/h4-5,10,18H,6-9,11H2,1-3H3,(H,19,20)
InChIKeyXKROPEMPPWEJCH-UHFFFAOYSA-N
XLogP3.20
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.37
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

6-[(2-methoxy-5-methylphenyl)methylamino]-4,4-dimethylhexanoic acid
CID 65287390
6-[(3-fluoro-4-methoxyphenyl)methylamino]-4,4-dimethylhexanoic acid
CID 65287200
6-[(2-cyano-4-fluorophenyl)methylamino]-4,4-dimethylhexanoic acid
CID 65287131
3-[(2,5-dimethoxyphenyl)methylamino]propanoic acid
CID 43112090
6-[(4-chloro-2-fluorophenyl)methylamino]-4,4-dimethylhexanoic acid
CID 114850982
6-[(5-bromo-2-fluorophenyl)methylamino]-4,4-dimethylhexanoic acid
CID 65287832
6-[(4-bromo-2-fluorophenyl)methylamino]-4,4-dimethylhexanoic acid
CID 65289422
4-[(5-fluoro-2-methoxyphenyl)methylamino]-4-oxobutanoic acid
CID 94691306
5-[(5-fluoro-2-methoxyphenyl)methylamino]-5-oxopentanoic acid
CID 94696058
3-[(5-fluoro-2-methoxyphenyl)methyl-methylamino]propanoic acid
CID 60988210
6-[(2-chlorophenyl)methylamino]-4,4-dimethylhexanoic acid
CID 65287822
4-amino-N-[(5-fluoro-2-methoxyphenyl)methyl]-4-methylpentanamide
CID 115157575

Frequently Asked Questions

What is the IUPAC name of 6-[(5-fluoro-2-methoxyphenyl)methylamino]-4,4-dimethylhexanoic acid?
The IUPAC name of 6-[(5-fluoro-2-methoxyphenyl)methylamino]-4,4-dimethylhexanoic acid (CID 65287183) is 6-[(5-fluoro-2-methoxyphenyl)methylamino]-4,4-dimethylhexanoic acid.
What is the SMILES notation for 6-[(5-fluoro-2-methoxyphenyl)methylamino]-4,4-dimethylhexanoic acid?
The canonical SMILES for 6-[(5-fluoro-2-methoxyphenyl)methylamino]-4,4-dimethylhexanoic acid is COc1ccc(F)cc1CNCCC(C)(C)CCC(=O)O.
What is the InChIKey of 6-[(5-fluoro-2-methoxyphenyl)methylamino]-4,4-dimethylhexanoic acid?
The InChIKey is XKROPEMPPWEJCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24FNO3/c1-16(2,7-6-15(19)20)8-9-18-11-12-10-13(17)4-5-14(12)21-3/h4-5,10,18H,6-9,11H2,1-3H3,(H,19,20).
What are the key properties of 6-[(5-fluoro-2-methoxyphenyl)methylamino]-4,4-dimethylhexanoic acid?
6-[(5-fluoro-2-methoxyphenyl)methylamino]-4,4-dimethylhexanoic acid has a molecular weight of 297.37 g/mol, XLogP of 3.20, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(5-fluoro-2-methoxyphenyl)methylamino]-4,4-dimethylhexanoic acid is sourced from PubChem (CID 65287183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).