2-fluoro-3-[[methyl(oxan-2-ylmethyl)amino]methyl]benzoic acid

C15H20FNO3 — CID 107119393

IUPAC2-fluoro-3-[[methyl(oxan-2-ylmethyl)amino]methyl]benzoic acid
SMILESCN(Cc1cccc(C(=O)O)c1F)CC1CCCCO1
InChIInChI=1S/C15H20FNO3/c1-17(10-12-6-2-3-8-20-12)9-11-5-4-7-13(14(11)16)15(18)19/h4-5,7,12H,2-3,6,8-10H2,1H3,(H,18,19)
InChIKeyPNHJJAVBUWAJFX-UHFFFAOYSA-N
MW281.33 g/mol
LogP2.52
Rot. Bonds5

About 2-fluoro-3-[[methyl(oxan-2-ylmethyl)amino]methyl]benzoic acid

2-fluoro-3-[[methyl(oxan-2-ylmethyl)amino]methyl]benzoic acid (PubChem CID 107119393) has the molecular formula C15H20FNO3 and a molecular weight of 281.33 g/mol. Its IUPAC name is 2-fluoro-3-[[methyl(oxan-2-ylmethyl)amino]methyl]benzoic acid.

Molecular Properties

Compound Name2-fluoro-3-[[methyl(oxan-2-ylmethyl)amino]methyl]benzoic acid
PubChem CID107119393
Molecular FormulaC15H20FNO3
Molecular Weight281.33 g/mol
Exact Mass281.14
IUPAC Name2-fluoro-3-[[methyl(oxan-2-ylmethyl)amino]methyl]benzoic acid
SMILESCN(Cc1cccc(C(=O)O)c1F)CC1CCCCO1
InChIInChI=1S/C15H20FNO3/c1-17(10-12-6-2-3-8-20-12)9-11-5-4-7-13(14(11)16)15(18)19/h4-5,7,12H,2-3,6,8-10H2,1H3,(H,18,19)
InChIKeyPNHJJAVBUWAJFX-UHFFFAOYSA-N
XLogP2.52
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.33
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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2-fluoro-5-[[methyl(oxolan-2-ylmethyl)amino]methyl]benzoic acid
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2-methyl-6-[[methyl(oxolan-2-ylmethyl)amino]methyl]phenol
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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-3-[[methyl(oxan-2-ylmethyl)amino]methyl]benzoic acid?
The IUPAC name of 2-fluoro-3-[[methyl(oxan-2-ylmethyl)amino]methyl]benzoic acid (CID 107119393) is 2-fluoro-3-[[methyl(oxan-2-ylmethyl)amino]methyl]benzoic acid.
What is the SMILES notation for 2-fluoro-3-[[methyl(oxan-2-ylmethyl)amino]methyl]benzoic acid?
The canonical SMILES for 2-fluoro-3-[[methyl(oxan-2-ylmethyl)amino]methyl]benzoic acid is CN(Cc1cccc(C(=O)O)c1F)CC1CCCCO1.
What is the InChIKey of 2-fluoro-3-[[methyl(oxan-2-ylmethyl)amino]methyl]benzoic acid?
The InChIKey is PNHJJAVBUWAJFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20FNO3/c1-17(10-12-6-2-3-8-20-12)9-11-5-4-7-13(14(11)16)15(18)19/h4-5,7,12H,2-3,6,8-10H2,1H3,(H,18,19).
What are the key properties of 2-fluoro-3-[[methyl(oxan-2-ylmethyl)amino]methyl]benzoic acid?
2-fluoro-3-[[methyl(oxan-2-ylmethyl)amino]methyl]benzoic acid has a molecular weight of 281.33 g/mol, XLogP of 2.52, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-3-[[methyl(oxan-2-ylmethyl)amino]methyl]benzoic acid is sourced from PubChem (CID 107119393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).