4-[(dimethylamino)methyl]-3-fluorobenzoic acid

C10H12FNO2 — CID 63068051

IUPAC4-[(dimethylamino)methyl]-3-fluorobenzoic acid
SMILESCN(C)Cc1ccc(C(=O)O)cc1F
InChIInChI=1S/C10H12FNO2/c1-12(2)6-8-4-3-7(10(13)14)5-9(8)11/h3-5H,6H2,1-2H3,(H,13,14)
InChIKeyJXXDYZIPUWRNRS-UHFFFAOYSA-N
MW197.21 g/mol
LogP1.59
Rot. Bonds3

About 4-[(dimethylamino)methyl]-3-fluorobenzoic acid

4-[(dimethylamino)methyl]-3-fluorobenzoic acid (PubChem CID 63068051) has the molecular formula C10H12FNO2 and a molecular weight of 197.21 g/mol. Its IUPAC name is 4-[(dimethylamino)methyl]-3-fluorobenzoic acid.

Molecular Properties

Compound Name4-[(dimethylamino)methyl]-3-fluorobenzoic acid
PubChem CID63068051
Molecular FormulaC10H12FNO2
Molecular Weight197.21 g/mol
Exact Mass197.09
IUPAC Name4-[(dimethylamino)methyl]-3-fluorobenzoic acid
SMILESCN(C)Cc1ccc(C(=O)O)cc1F
InChIInChI=1S/C10H12FNO2/c1-12(2)6-8-4-3-7(10(13)14)5-9(8)11/h3-5H,6H2,1-2H3,(H,13,14)
InChIKeyJXXDYZIPUWRNRS-UHFFFAOYSA-N
XLogP1.59
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.21
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-fluoro-4-[[methyl-(1-methylpiperidin-4-yl)amino]methyl]benzoic acid
CID 63073186
3-fluoro-4-[[2-methoxyethyl(methyl)amino]methyl]benzoic acid
CID 63072987
3-fluoro-4-[[methyl(3-methylbutyl)amino]methyl]benzoic acid
CID 63074035
4-[(dimethylamino)methyl]-3-(trifluoromethyl)benzoic acid
CID 68848835
3-amino-4-[(dimethylamino)methyl]benzoic acid
CID 23009719
4-[[(2-bromophenyl)methyl-methylamino]methyl]-3-fluorobenzoic acid
CID 63074188
4-(chloromethyl)-3-fluorobenzoic acid
CID 91883061
4-(2-aminoethyl)-3-fluorobenzoic acid
CID 68728467
4-[[2-bicyclo[2.2.1]heptanylmethyl(methyl)amino]methyl]-3-fluorobenzoic acid
CID 63685182
3-fluoro-4-[[methyl-[(1-methyltriazol-4-yl)methyl]amino]methyl]benzoic acid
CID 167744989
2-[(dimethylamino)methyl]-4-fluorobenzoic acid
CID 107907408
3-fluoro-4-[[methyl(2-pyridin-2-ylethyl)amino]methyl]benzoic acid
CID 63069441

Frequently Asked Questions

What is the IUPAC name of 4-[(dimethylamino)methyl]-3-fluorobenzoic acid?
The IUPAC name of 4-[(dimethylamino)methyl]-3-fluorobenzoic acid (CID 63068051) is 4-[(dimethylamino)methyl]-3-fluorobenzoic acid.
What is the SMILES notation for 4-[(dimethylamino)methyl]-3-fluorobenzoic acid?
The canonical SMILES for 4-[(dimethylamino)methyl]-3-fluorobenzoic acid is CN(C)Cc1ccc(C(=O)O)cc1F.
What is the InChIKey of 4-[(dimethylamino)methyl]-3-fluorobenzoic acid?
The InChIKey is JXXDYZIPUWRNRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12FNO2/c1-12(2)6-8-4-3-7(10(13)14)5-9(8)11/h3-5H,6H2,1-2H3,(H,13,14).
What are the key properties of 4-[(dimethylamino)methyl]-3-fluorobenzoic acid?
4-[(dimethylamino)methyl]-3-fluorobenzoic acid has a molecular weight of 197.21 g/mol, XLogP of 1.59, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(dimethylamino)methyl]-3-fluorobenzoic acid is sourced from PubChem (CID 63068051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).