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

C14H20FNO3 — CID 55101867

IUPAC3-fluoro-2-[2-methoxyethyl(2-methylpropyl)amino]benzoic acid
SMILESCOCCN(CC(C)C)c1c(F)cccc1C(=O)O
InChIInChI=1S/C14H20FNO3/c1-10(2)9-16(7-8-19-3)13-11(14(17)18)5-4-6-12(13)15/h4-6,10H,7-9H2,1-3H3,(H,17,18)
InChIKeyPEKAVVTVFYBVOW-UHFFFAOYSA-N
MW269.32 g/mol
LogP2.63
Rot. Bonds7

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

3-fluoro-2-[2-methoxyethyl(2-methylpropyl)amino]benzoic acid (PubChem CID 55101867) has the molecular formula C14H20FNO3 and a molecular weight of 269.32 g/mol. Its IUPAC name is 3-fluoro-2-[2-methoxyethyl(2-methylpropyl)amino]benzoic acid.

Molecular Properties

Compound Name3-fluoro-2-[2-methoxyethyl(2-methylpropyl)amino]benzoic acid
PubChem CID55101867
Molecular FormulaC14H20FNO3
Molecular Weight269.32 g/mol
Exact Mass269.14
IUPAC Name3-fluoro-2-[2-methoxyethyl(2-methylpropyl)amino]benzoic acid
SMILESCOCCN(CC(C)C)c1c(F)cccc1C(=O)O
InChIInChI=1S/C14H20FNO3/c1-10(2)9-16(7-8-19-3)13-11(14(17)18)5-4-6-12(13)15/h4-6,10H,7-9H2,1-3H3,(H,17,18)
InChIKeyPEKAVVTVFYBVOW-UHFFFAOYSA-N
XLogP2.63
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.32
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-2-[2-methoxyethyl(2-methylpropyl)amino]benzoic acid?
The IUPAC name of 3-fluoro-2-[2-methoxyethyl(2-methylpropyl)amino]benzoic acid (CID 55101867) is 3-fluoro-2-[2-methoxyethyl(2-methylpropyl)amino]benzoic acid.
What is the SMILES notation for 3-fluoro-2-[2-methoxyethyl(2-methylpropyl)amino]benzoic acid?
The canonical SMILES for 3-fluoro-2-[2-methoxyethyl(2-methylpropyl)amino]benzoic acid is COCCN(CC(C)C)c1c(F)cccc1C(=O)O.
What is the InChIKey of 3-fluoro-2-[2-methoxyethyl(2-methylpropyl)amino]benzoic acid?
The InChIKey is PEKAVVTVFYBVOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20FNO3/c1-10(2)9-16(7-8-19-3)13-11(14(17)18)5-4-6-12(13)15/h4-6,10H,7-9H2,1-3H3,(H,17,18).
What are the key properties of 3-fluoro-2-[2-methoxyethyl(2-methylpropyl)amino]benzoic acid?
3-fluoro-2-[2-methoxyethyl(2-methylpropyl)amino]benzoic acid has a molecular weight of 269.32 g/mol, XLogP of 2.63, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-2-[2-methoxyethyl(2-methylpropyl)amino]benzoic acid is sourced from PubChem (CID 55101867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).