6-[(3-fluoro-4-methoxyphenyl)methylamino]-4,4-dimethylhexanoic acid

C16H24FNO3 — CID 65287200

IUPAC6-[(3-fluoro-4-methoxyphenyl)methylamino]-4,4-dimethylhexanoic acid
SMILESCOc1ccc(CNCCC(C)(C)CCC(=O)O)cc1F
InChIInChI=1S/C16H24FNO3/c1-16(2,7-6-15(19)20)8-9-18-11-12-4-5-14(21-3)13(17)10-12/h4-5,10,18H,6-9,11H2,1-3H3,(H,19,20)
InChIKeyOQVKPFPKHIKLQG-UHFFFAOYSA-N
MW297.37 g/mol
LogP3.20
Rot. Bonds9

About 6-[(3-fluoro-4-methoxyphenyl)methylamino]-4,4-dimethylhexanoic acid

6-[(3-fluoro-4-methoxyphenyl)methylamino]-4,4-dimethylhexanoic acid (PubChem CID 65287200) has the molecular formula C16H24FNO3 and a molecular weight of 297.37 g/mol. Its IUPAC name is 6-[(3-fluoro-4-methoxyphenyl)methylamino]-4,4-dimethylhexanoic acid.

Molecular Properties

Compound Name6-[(3-fluoro-4-methoxyphenyl)methylamino]-4,4-dimethylhexanoic acid
PubChem CID65287200
Molecular FormulaC16H24FNO3
Molecular Weight297.37 g/mol
Exact Mass297.17
IUPAC Name6-[(3-fluoro-4-methoxyphenyl)methylamino]-4,4-dimethylhexanoic acid
SMILESCOc1ccc(CNCCC(C)(C)CCC(=O)O)cc1F
InChIInChI=1S/C16H24FNO3/c1-16(2,7-6-15(19)20)8-9-18-11-12-4-5-14(21-3)13(17)10-12/h4-5,10,18H,6-9,11H2,1-3H3,(H,19,20)
InChIKeyOQVKPFPKHIKLQG-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-[(4-chloro-3-fluorophenyl)methylamino]-4,4-dimethylhexanoic acid
CID 106468535
6-[(5-fluoro-2-methoxyphenyl)methylamino]-4,4-dimethylhexanoic acid
CID 65287183
6-[(2-methoxy-5-methylphenyl)methylamino]-4,4-dimethylhexanoic acid
CID 65287390
6-[(4-ethylphenyl)methylamino]-4,4-dimethylhexanoic acid
CID 65287724
4-[(3-fluoro-4-methoxyphenyl)methylamino]-2-methylbutanoic acid
CID 115220712
3-(3-fluoro-4-methoxyphenyl)propanoic acid;propanedioic acid
CID 67624266
N-[(3-fluoro-4-methoxyphenyl)methyl]-2,2-dimethylpropan-1-amine
CID 61166828
4-[(4-ethoxy-3-fluorophenyl)methylamino]butanoic acid
CID 115218613
2-[[(3-fluoro-4-methoxyphenyl)methylamino]methyl]-3-methylbutanoic acid
CID 115250315
5-[(3-fluoro-4-methoxyphenyl)methylamino]-4,4-dimethylpentan-1-ol
CID 103897619
6-[(4-chloro-2-fluorophenyl)methylamino]-4,4-dimethylhexanoic acid
CID 114850982
6-[(5-bromo-2-fluorophenyl)methylamino]-4,4-dimethylhexanoic acid
CID 65287832

Frequently Asked Questions

What is the IUPAC name of 6-[(3-fluoro-4-methoxyphenyl)methylamino]-4,4-dimethylhexanoic acid?
The IUPAC name of 6-[(3-fluoro-4-methoxyphenyl)methylamino]-4,4-dimethylhexanoic acid (CID 65287200) is 6-[(3-fluoro-4-methoxyphenyl)methylamino]-4,4-dimethylhexanoic acid.
What is the SMILES notation for 6-[(3-fluoro-4-methoxyphenyl)methylamino]-4,4-dimethylhexanoic acid?
The canonical SMILES for 6-[(3-fluoro-4-methoxyphenyl)methylamino]-4,4-dimethylhexanoic acid is COc1ccc(CNCCC(C)(C)CCC(=O)O)cc1F.
What is the InChIKey of 6-[(3-fluoro-4-methoxyphenyl)methylamino]-4,4-dimethylhexanoic acid?
The InChIKey is OQVKPFPKHIKLQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24FNO3/c1-16(2,7-6-15(19)20)8-9-18-11-12-4-5-14(21-3)13(17)10-12/h4-5,10,18H,6-9,11H2,1-3H3,(H,19,20).
What are the key properties of 6-[(3-fluoro-4-methoxyphenyl)methylamino]-4,4-dimethylhexanoic acid?
6-[(3-fluoro-4-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-[(3-fluoro-4-methoxyphenyl)methylamino]-4,4-dimethylhexanoic acid is sourced from PubChem (CID 65287200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).