4-[(dimethylamino)methyl]-3-(trifluoromethyl)benzoic acid

C11H12F3NO2 — CID 68848835

IUPAC4-[(dimethylamino)methyl]-3-(trifluoromethyl)benzoic acid
SMILESCN(C)Cc1ccc(C(=O)O)cc1C(F)(F)F
InChIInChI=1S/C11H12F3NO2/c1-15(2)6-8-4-3-7(10(16)17)5-9(8)11(12,13)14/h3-5H,6H2,1-2H3,(H,16,17)
InChIKeyOWRXEUBBXZUBNI-UHFFFAOYSA-N
MW247.22 g/mol
LogP2.47
Rot. Bonds3

About 4-[(dimethylamino)methyl]-3-(trifluoromethyl)benzoic acid

4-[(dimethylamino)methyl]-3-(trifluoromethyl)benzoic acid (PubChem CID 68848835) has the molecular formula C11H12F3NO2 and a molecular weight of 247.22 g/mol. Its IUPAC name is 4-[(dimethylamino)methyl]-3-(trifluoromethyl)benzoic acid.

Molecular Properties

Compound Name4-[(dimethylamino)methyl]-3-(trifluoromethyl)benzoic acid
PubChem CID68848835
Molecular FormulaC11H12F3NO2
Molecular Weight247.22 g/mol
Exact Mass247.08
IUPAC Name4-[(dimethylamino)methyl]-3-(trifluoromethyl)benzoic acid
SMILESCN(C)Cc1ccc(C(=O)O)cc1C(F)(F)F
InChIInChI=1S/C11H12F3NO2/c1-15(2)6-8-4-3-7(10(16)17)5-9(8)11(12,13)14/h3-5H,6H2,1-2H3,(H,16,17)
InChIKeyOWRXEUBBXZUBNI-UHFFFAOYSA-N
XLogP2.47
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.22
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-[(dimethylamino)methyl]-3-fluorobenzoic acid
CID 63068051
4-(bromomethyl)-3-(trifluoromethyl)benzoic acid
CID 23145893
4-(methylaminomethyl)-3-(trifluoromethyl)benzoic acid
CID 117219352
3-amino-4-[(dimethylamino)methyl]benzoic acid
CID 23009719
4-[[(3R)-3-(dimethylamino)pyrrolidin-1-yl]methyl]-3-(trifluoromethyl)benzoic acid
CID 68690348
3-[(dimethylamino)methyl]-4-methoxybenzoic acid;hydrochloride
CID 46736545
CID 176652156
CID 176652156
4-[2-[4-carboxy-2-(trifluoromethyl)phenyl]propan-2-yl]-3-(trifluoromethyl)benzoic acid
CID 139971015
3-fluoro-4-[[methyl-(1-methylpiperidin-4-yl)amino]methyl]benzoic acid
CID 63073186
3-chloro-4-[[cyclobutyl(methyl)amino]methyl]benzoic acid
CID 102670029
4-[2-[(dimethylamino)methyl]indol-1-yl]-3-(trifluoromethyl)benzoic acid
CID 69315293
4-amino-3-(trifluoromethyl)benzoic acid
CID 90656922

Frequently Asked Questions

What is the IUPAC name of 4-[(dimethylamino)methyl]-3-(trifluoromethyl)benzoic acid?
The IUPAC name of 4-[(dimethylamino)methyl]-3-(trifluoromethyl)benzoic acid (CID 68848835) is 4-[(dimethylamino)methyl]-3-(trifluoromethyl)benzoic acid.
What is the SMILES notation for 4-[(dimethylamino)methyl]-3-(trifluoromethyl)benzoic acid?
The canonical SMILES for 4-[(dimethylamino)methyl]-3-(trifluoromethyl)benzoic acid is CN(C)Cc1ccc(C(=O)O)cc1C(F)(F)F.
What is the InChIKey of 4-[(dimethylamino)methyl]-3-(trifluoromethyl)benzoic acid?
The InChIKey is OWRXEUBBXZUBNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F3NO2/c1-15(2)6-8-4-3-7(10(16)17)5-9(8)11(12,13)14/h3-5H,6H2,1-2H3,(H,16,17).
What are the key properties of 4-[(dimethylamino)methyl]-3-(trifluoromethyl)benzoic acid?
4-[(dimethylamino)methyl]-3-(trifluoromethyl)benzoic acid has a molecular weight of 247.22 g/mol, XLogP of 2.47, 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-(trifluoromethyl)benzoic acid is sourced from PubChem (CID 68848835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).