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

C12H16FNO3 — CID 63072987

IUPAC3-fluoro-4-[[2-methoxyethyl(methyl)amino]methyl]benzoic acid
SMILESCOCCN(C)Cc1ccc(C(=O)O)cc1F
InChIInChI=1S/C12H16FNO3/c1-14(5-6-17-2)8-10-4-3-9(12(15)16)7-11(10)13/h3-4,7H,5-6,8H2,1-2H3,(H,15,16)
InChIKeyPRNHMDZSFFHZFJ-UHFFFAOYSA-N
MW241.26 g/mol
LogP1.60
Rot. Bonds6

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

3-fluoro-4-[[2-methoxyethyl(methyl)amino]methyl]benzoic acid (PubChem CID 63072987) has the molecular formula C12H16FNO3 and a molecular weight of 241.26 g/mol. Its IUPAC name is 3-fluoro-4-[[2-methoxyethyl(methyl)amino]methyl]benzoic acid.

Molecular Properties

Compound Name3-fluoro-4-[[2-methoxyethyl(methyl)amino]methyl]benzoic acid
PubChem CID63072987
Molecular FormulaC12H16FNO3
Molecular Weight241.26 g/mol
Exact Mass241.11
IUPAC Name3-fluoro-4-[[2-methoxyethyl(methyl)amino]methyl]benzoic acid
SMILESCOCCN(C)Cc1ccc(C(=O)O)cc1F
InChIInChI=1S/C12H16FNO3/c1-14(5-6-17-2)8-10-4-3-9(12(15)16)7-11(10)13/h3-4,7H,5-6,8H2,1-2H3,(H,15,16)
InChIKeyPRNHMDZSFFHZFJ-UHFFFAOYSA-N
XLogP1.60
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.26
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[[butan-2-yl(2-methoxyethyl)amino]methyl]-3-fluorobenzoic acid
CID 63075063
3-fluoro-4-[[2-methoxyethyl(1-methoxypropan-2-yl)amino]methyl]benzoic acid
CID 63075070
3-fluoro-4-[[methyl(3-methylbutyl)amino]methyl]benzoic acid
CID 63074035
4-[(dimethylamino)methyl]-3-fluorobenzoic acid
CID 63068051
4-fluoro-3-[[2-methoxyethyl(propan-2-yl)amino]methyl]benzoic acid
CID 82965404
4-[[(2-bromophenyl)methyl-methylamino]methyl]-3-fluorobenzoic acid
CID 63074188
3-fluoro-4-[[methyl(2-pyridin-2-ylethyl)amino]methyl]benzoic acid
CID 63069441
3-fluoro-4-[[methyl-(1-methylpiperidin-4-yl)amino]methyl]benzoic acid
CID 63073186
3-[[cyclopropyl(2-methoxyethyl)amino]methyl]-4-fluorobenzoic acid
CID 63073825
4-[[bis(2-methoxyethyl)amino]methyl]-3-chlorobenzoic acid
CID 102669921
3-fluoro-4-[[methyl-[(1-methyltriazol-4-yl)methyl]amino]methyl]benzoic acid
CID 167744989
3-fluoro-4-(2-methoxyethoxy)benzoic acid
CID 28604965

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-[[2-methoxyethyl(methyl)amino]methyl]benzoic acid?
The IUPAC name of 3-fluoro-4-[[2-methoxyethyl(methyl)amino]methyl]benzoic acid (CID 63072987) is 3-fluoro-4-[[2-methoxyethyl(methyl)amino]methyl]benzoic acid.
What is the SMILES notation for 3-fluoro-4-[[2-methoxyethyl(methyl)amino]methyl]benzoic acid?
The canonical SMILES for 3-fluoro-4-[[2-methoxyethyl(methyl)amino]methyl]benzoic acid is COCCN(C)Cc1ccc(C(=O)O)cc1F.
What is the InChIKey of 3-fluoro-4-[[2-methoxyethyl(methyl)amino]methyl]benzoic acid?
The InChIKey is PRNHMDZSFFHZFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16FNO3/c1-14(5-6-17-2)8-10-4-3-9(12(15)16)7-11(10)13/h3-4,7H,5-6,8H2,1-2H3,(H,15,16).
What are the key properties of 3-fluoro-4-[[2-methoxyethyl(methyl)amino]methyl]benzoic acid?
3-fluoro-4-[[2-methoxyethyl(methyl)amino]methyl]benzoic acid has a molecular weight of 241.26 g/mol, XLogP of 1.60, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-[[2-methoxyethyl(methyl)amino]methyl]benzoic acid is sourced from PubChem (CID 63072987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).