2-fluoro-6-[2-methoxyethyl(3-methoxypropyl)amino]benzoic acid

C14H20FNO4 — CID 79511951

IUPAC2-fluoro-6-[2-methoxyethyl(3-methoxypropyl)amino]benzoic acid
SMILESCOCCCN(CCOC)c1cccc(F)c1C(=O)O
InChIInChI=1S/C14H20FNO4/c1-19-9-4-7-16(8-10-20-2)12-6-3-5-11(15)13(12)14(17)18/h3,5-6H,4,7-10H2,1-2H3,(H,17,18)
InChIKeyHXKBDAXNGAABBZ-UHFFFAOYSA-N
MW285.31 g/mol
LogP2.01
Rot. Bonds9

About 2-fluoro-6-[2-methoxyethyl(3-methoxypropyl)amino]benzoic acid

2-fluoro-6-[2-methoxyethyl(3-methoxypropyl)amino]benzoic acid (PubChem CID 79511951) has the molecular formula C14H20FNO4 and a molecular weight of 285.31 g/mol. Its IUPAC name is 2-fluoro-6-[2-methoxyethyl(3-methoxypropyl)amino]benzoic acid.

Molecular Properties

Compound Name2-fluoro-6-[2-methoxyethyl(3-methoxypropyl)amino]benzoic acid
PubChem CID79511951
Molecular FormulaC14H20FNO4
Molecular Weight285.31 g/mol
Exact Mass285.14
IUPAC Name2-fluoro-6-[2-methoxyethyl(3-methoxypropyl)amino]benzoic acid
SMILESCOCCCN(CCOC)c1cccc(F)c1C(=O)O
InChIInChI=1S/C14H20FNO4/c1-19-9-4-7-16(8-10-20-2)12-6-3-5-11(15)13(12)14(17)18/h3,5-6H,4,7-10H2,1-2H3,(H,17,18)
InChIKeyHXKBDAXNGAABBZ-UHFFFAOYSA-N
XLogP2.01
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.31
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N'-(2-fluorophenyl)-N'-(3-methoxypropyl)propane-1,3-diamine
CID 54935456
1-(2,6-difluorophenyl)-2-[3-methoxypropyl(methyl)amino]ethanone
CID 63008925
4-methoxy-2-[2-methoxyethyl(3-methoxypropyl)amino]benzoic acid
CID 81300936
2-[ethyl(2,2,2-trifluoroethyl)amino]-6-fluorobenzoic acid
CID 79522128
1-[2-[butan-2-yl(2-methoxyethyl)amino]-6-fluorophenyl]ethanone
CID 55000062
2-amino-3-fluoro-6-[3-methoxypropyl(methyl)amino]benzoic acid
CID 83206917
2,3-difluoro-N-(3-methoxypropyl)benzamide
CID 62650844
2-amino-3-fluoro-6-[2-methoxyethyl(prop-2-enyl)amino]benzoic acid
CID 103339090
2-chloro-6-fluoro-N,N-bis(2-methoxyethyl)benzamide
CID 51074979
3-fluoro-2-[2-methoxyethyl(2-methylpropyl)amino]benzoic acid
CID 55101867
2-chloro-6-[2-methoxyethyl(3-methoxypropyl)amino]benzaldehyde
CID 54989930
2-(aminomethyl)-3-fluoro-N-(3-methoxypropyl)-N-methylaniline
CID 79517799

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-6-[2-methoxyethyl(3-methoxypropyl)amino]benzoic acid?
The IUPAC name of 2-fluoro-6-[2-methoxyethyl(3-methoxypropyl)amino]benzoic acid (CID 79511951) is 2-fluoro-6-[2-methoxyethyl(3-methoxypropyl)amino]benzoic acid.
What is the SMILES notation for 2-fluoro-6-[2-methoxyethyl(3-methoxypropyl)amino]benzoic acid?
The canonical SMILES for 2-fluoro-6-[2-methoxyethyl(3-methoxypropyl)amino]benzoic acid is COCCCN(CCOC)c1cccc(F)c1C(=O)O.
What is the InChIKey of 2-fluoro-6-[2-methoxyethyl(3-methoxypropyl)amino]benzoic acid?
The InChIKey is HXKBDAXNGAABBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20FNO4/c1-19-9-4-7-16(8-10-20-2)12-6-3-5-11(15)13(12)14(17)18/h3,5-6H,4,7-10H2,1-2H3,(H,17,18).
What are the key properties of 2-fluoro-6-[2-methoxyethyl(3-methoxypropyl)amino]benzoic acid?
2-fluoro-6-[2-methoxyethyl(3-methoxypropyl)amino]benzoic acid has a molecular weight of 285.31 g/mol, XLogP of 2.01, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-6-[2-methoxyethyl(3-methoxypropyl)amino]benzoic acid is sourced from PubChem (CID 79511951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).