2-fluoro-3-[[methyl(oxan-4-ylmethyl)amino]methyl]benzoic acid

C15H20FNO3 — CID 107119509

IUPAC2-fluoro-3-[[methyl(oxan-4-ylmethyl)amino]methyl]benzoic acid
SMILESCN(Cc1cccc(C(=O)O)c1F)CC1CCOCC1
InChIInChI=1S/C15H20FNO3/c1-17(9-11-5-7-20-8-6-11)10-12-3-2-4-13(14(12)16)15(18)19/h2-4,11H,5-10H2,1H3,(H,18,19)
InChIKeyVIUNILOQFSHQJV-UHFFFAOYSA-N
MW281.33 g/mol
LogP2.38
Rot. Bonds5

About 2-fluoro-3-[[methyl(oxan-4-ylmethyl)amino]methyl]benzoic acid

2-fluoro-3-[[methyl(oxan-4-ylmethyl)amino]methyl]benzoic acid (PubChem CID 107119509) has the molecular formula C15H20FNO3 and a molecular weight of 281.33 g/mol. Its IUPAC name is 2-fluoro-3-[[methyl(oxan-4-ylmethyl)amino]methyl]benzoic acid.

Molecular Properties

Compound Name2-fluoro-3-[[methyl(oxan-4-ylmethyl)amino]methyl]benzoic acid
PubChem CID107119509
Molecular FormulaC15H20FNO3
Molecular Weight281.33 g/mol
Exact Mass281.14
IUPAC Name2-fluoro-3-[[methyl(oxan-4-ylmethyl)amino]methyl]benzoic acid
SMILESCN(Cc1cccc(C(=O)O)c1F)CC1CCOCC1
InChIInChI=1S/C15H20FNO3/c1-17(9-11-5-7-20-8-6-11)10-12-3-2-4-13(14(12)16)15(18)19/h2-4,11H,5-10H2,1H3,(H,18,19)
InChIKeyVIUNILOQFSHQJV-UHFFFAOYSA-N
XLogP2.38
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 ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-fluoro-3-[[methyl(oxan-2-ylmethyl)amino]methyl]benzoic acid
CID 107119393
[2-[[methyl(oxan-4-ylmethyl)amino]methyl]phenyl]boronic acid
CID 63713504
3-[[cyclopropylmethyl(ethyl)amino]methyl]-2-fluorobenzoic acid
CID 107119511
3-[[cyclopropylmethyl(methyl)amino]methyl]-2-fluorobenzenecarbothioamide
CID 107115361
N'-hydroxy-2-[[methyl(oxan-4-ylmethyl)amino]methyl]benzenecarboximidamide
CID 76951557
2-[[methyl(oxan-4-ylmethyl)amino]methyl]aniline
CID 62385324
2-fluoro-3-[[methyl(2-phenylethyl)amino]methyl]benzoic acid
CID 107119523
2-fluoro-3-[[methyl-[(1-methylpiperidin-4-yl)methyl]amino]methyl]benzenecarbothioamide
CID 107115572
3-methyl-2-[methyl(oxan-4-ylmethyl)amino]benzoic acid
CID 107112201
2-fluoro-3-[(N-methylanilino)methyl]benzoic acid
CID 107119323
2-fluoro-3-[[methyl(pyridin-4-ylmethyl)amino]methyl]benzoic acid
CID 107119366
3-[methyl(oxan-4-ylmethyl)amino]-1-(2-methylphenyl)propan-1-one
CID 63711302

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-3-[[methyl(oxan-4-ylmethyl)amino]methyl]benzoic acid?
The IUPAC name of 2-fluoro-3-[[methyl(oxan-4-ylmethyl)amino]methyl]benzoic acid (CID 107119509) is 2-fluoro-3-[[methyl(oxan-4-ylmethyl)amino]methyl]benzoic acid.
What is the SMILES notation for 2-fluoro-3-[[methyl(oxan-4-ylmethyl)amino]methyl]benzoic acid?
The canonical SMILES for 2-fluoro-3-[[methyl(oxan-4-ylmethyl)amino]methyl]benzoic acid is CN(Cc1cccc(C(=O)O)c1F)CC1CCOCC1.
What is the InChIKey of 2-fluoro-3-[[methyl(oxan-4-ylmethyl)amino]methyl]benzoic acid?
The InChIKey is VIUNILOQFSHQJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20FNO3/c1-17(9-11-5-7-20-8-6-11)10-12-3-2-4-13(14(12)16)15(18)19/h2-4,11H,5-10H2,1H3,(H,18,19).
What are the key properties of 2-fluoro-3-[[methyl(oxan-4-ylmethyl)amino]methyl]benzoic acid?
2-fluoro-3-[[methyl(oxan-4-ylmethyl)amino]methyl]benzoic acid has a molecular weight of 281.33 g/mol, XLogP of 2.38, 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-4-ylmethyl)amino]methyl]benzoic acid is sourced from PubChem (CID 107119509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).