2-fluoro-5-[[methyl(oxan-4-yl)amino]methyl]benzoic acid

C14H18FNO3 — CID 114012202

IUPAC2-fluoro-5-[[methyl(oxan-4-yl)amino]methyl]benzoic acid
SMILESCN(Cc1ccc(F)c(C(=O)O)c1)C1CCOCC1
InChIInChI=1S/C14H18FNO3/c1-16(11-4-6-19-7-5-11)9-10-2-3-13(15)12(8-10)14(17)18/h2-3,8,11H,4-7,9H2,1H3,(H,17,18)
InChIKeyMYKLQWXVOGQZKN-UHFFFAOYSA-N
MW267.30 g/mol
LogP2.13
Rot. Bonds4

About 2-fluoro-5-[[methyl(oxan-4-yl)amino]methyl]benzoic acid

2-fluoro-5-[[methyl(oxan-4-yl)amino]methyl]benzoic acid (PubChem CID 114012202) has the molecular formula C14H18FNO3 and a molecular weight of 267.30 g/mol. Its IUPAC name is 2-fluoro-5-[[methyl(oxan-4-yl)amino]methyl]benzoic acid.

Molecular Properties

Compound Name2-fluoro-5-[[methyl(oxan-4-yl)amino]methyl]benzoic acid
PubChem CID114012202
Molecular FormulaC14H18FNO3
Molecular Weight267.30 g/mol
Exact Mass267.13
IUPAC Name2-fluoro-5-[[methyl(oxan-4-yl)amino]methyl]benzoic acid
SMILESCN(Cc1ccc(F)c(C(=O)O)c1)C1CCOCC1
InChIInChI=1S/C14H18FNO3/c1-16(11-4-6-19-7-5-11)9-10-2-3-13(15)12(8-10)14(17)18/h2-3,8,11H,4-7,9H2,1H3,(H,17,18)
InChIKeyMYKLQWXVOGQZKN-UHFFFAOYSA-N
XLogP2.13
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.30
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[[methyl(oxan-4-yl)amino]methyl]benzoic acid
CID 43611411
4-fluoro-2-[[methyl(oxan-4-yl)amino]methyl]benzoic acid
CID 107907567
2-fluoro-5-[[methyl-(2-methylcyclohexyl)amino]methyl]benzoic acid
CID 107880749
4-[[(1-ethylpiperidin-4-yl)-methylamino]methyl]-2-fluorobenzoic acid
CID 106699219
2-fluoro-5-[[methyl(oxolan-2-ylmethyl)amino]methyl]benzoic acid
CID 107880722
5-[[cyclobutyl(methyl)amino]methyl]-2-fluorobenzenecarbothioamide
CID 107879514
methyl 5-[[methyl(oxan-4-yl)amino]methyl]-2-nitrobenzoate
CID 70846008
5-[[ethyl(oxolan-2-ylmethyl)amino]methyl]-2-fluorobenzoic acid
CID 107880699
N-[[3-(aminomethyl)-4-fluorophenyl]methyl]-N-methyloxolan-3-amine
CID 107878596
5-[2-(dimethylamino)ethyl]-2-fluorobenzoic acid
CID 105464870
4-fluoro-3-[methyl(oxan-4-yl)sulfamoyl]benzoic acid
CID 43610883
1-(2,4-difluorophenyl)-2-[methyl(oxan-4-yl)amino]ethanone
CID 43797495

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-5-[[methyl(oxan-4-yl)amino]methyl]benzoic acid?
The IUPAC name of 2-fluoro-5-[[methyl(oxan-4-yl)amino]methyl]benzoic acid (CID 114012202) is 2-fluoro-5-[[methyl(oxan-4-yl)amino]methyl]benzoic acid.
What is the SMILES notation for 2-fluoro-5-[[methyl(oxan-4-yl)amino]methyl]benzoic acid?
The canonical SMILES for 2-fluoro-5-[[methyl(oxan-4-yl)amino]methyl]benzoic acid is CN(Cc1ccc(F)c(C(=O)O)c1)C1CCOCC1.
What is the InChIKey of 2-fluoro-5-[[methyl(oxan-4-yl)amino]methyl]benzoic acid?
The InChIKey is MYKLQWXVOGQZKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18FNO3/c1-16(11-4-6-19-7-5-11)9-10-2-3-13(15)12(8-10)14(17)18/h2-3,8,11H,4-7,9H2,1H3,(H,17,18).
What are the key properties of 2-fluoro-5-[[methyl(oxan-4-yl)amino]methyl]benzoic acid?
2-fluoro-5-[[methyl(oxan-4-yl)amino]methyl]benzoic acid has a molecular weight of 267.30 g/mol, XLogP of 2.13, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-5-[[methyl(oxan-4-yl)amino]methyl]benzoic acid is sourced from PubChem (CID 114012202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).