4-(methylaminomethyl)-3-(trifluoromethyl)benzoic acid

C10H10F3NO2 — CID 117219352

IUPAC4-(methylaminomethyl)-3-(trifluoromethyl)benzoic acid
SMILESCNCc1ccc(C(=O)O)cc1C(F)(F)F
InChIInChI=1S/C10H10F3NO2/c1-14-5-7-3-2-6(9(15)16)4-8(7)10(11,12)13/h2-4,14H,5H2,1H3,(H,15,16)
InChIKeyQFNQGJXTKHEKFD-UHFFFAOYSA-N
MW233.19 g/mol
LogP2.12
Rot. Bonds3

About 4-(methylaminomethyl)-3-(trifluoromethyl)benzoic acid

4-(methylaminomethyl)-3-(trifluoromethyl)benzoic acid (PubChem CID 117219352) has the molecular formula C10H10F3NO2 and a molecular weight of 233.19 g/mol. Its IUPAC name is 4-(methylaminomethyl)-3-(trifluoromethyl)benzoic acid.

Molecular Properties

Compound Name4-(methylaminomethyl)-3-(trifluoromethyl)benzoic acid
PubChem CID117219352
Molecular FormulaC10H10F3NO2
Molecular Weight233.19 g/mol
Exact Mass233.07
IUPAC Name4-(methylaminomethyl)-3-(trifluoromethyl)benzoic acid
SMILESCNCc1ccc(C(=O)O)cc1C(F)(F)F
InChIInChI=1S/C10H10F3NO2/c1-14-5-7-3-2-6(9(15)16)4-8(7)10(11,12)13/h2-4,14H,5H2,1H3,(H,15,16)
InChIKeyQFNQGJXTKHEKFD-UHFFFAOYSA-N
XLogP2.12
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.19
LogP ≤ 52.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

4-(bromomethyl)-3-(trifluoromethyl)benzoic acid
CID 23145893
3-methyl-4-(methylaminomethyl)benzoic acid
CID 117219353
4-[(dimethylamino)methyl]-3-(trifluoromethyl)benzoic acid
CID 68848835
4-[2-[4-carboxy-2-(trifluoromethyl)phenyl]propan-2-yl]-3-(trifluoromethyl)benzoic acid
CID 139971015
4-[[(3R)-3-(dimethylamino)pyrrolidin-1-yl]methyl]-3-(trifluoromethyl)benzoic acid
CID 68690348
4-[4-(methylamino)but-1-enyl]-3-(trifluoromethyl)benzoic acid
CID 170496649
4-[(5-oxaspiro[3.4]octan-7-ylamino)methyl]-3-(trifluoromethyl)benzoic acid
CID 167749492
4-cyano-3-(trifluoromethyl)benzoic acid
CID 91882481
4-amino-3-(trifluoromethyl)benzoic acid
CID 90656922
N-methyl-1-[2-(trifluoromethyl)phenyl]methanamine;hydrochloride
CID 14509279
2-bromo-1-[4-ethyl-3-(trifluoromethyl)phenyl]ethanone
CID 91882617
4-[methyl-[3-(methylamino)-3-oxopropyl]amino]-3-(trifluoromethyl)benzoic acid
CID 106916147

Frequently Asked Questions

What is the IUPAC name of 4-(methylaminomethyl)-3-(trifluoromethyl)benzoic acid?
The IUPAC name of 4-(methylaminomethyl)-3-(trifluoromethyl)benzoic acid (CID 117219352) is 4-(methylaminomethyl)-3-(trifluoromethyl)benzoic acid.
What is the SMILES notation for 4-(methylaminomethyl)-3-(trifluoromethyl)benzoic acid?
The canonical SMILES for 4-(methylaminomethyl)-3-(trifluoromethyl)benzoic acid is CNCc1ccc(C(=O)O)cc1C(F)(F)F.
What is the InChIKey of 4-(methylaminomethyl)-3-(trifluoromethyl)benzoic acid?
The InChIKey is QFNQGJXTKHEKFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10F3NO2/c1-14-5-7-3-2-6(9(15)16)4-8(7)10(11,12)13/h2-4,14H,5H2,1H3,(H,15,16).
What are the key properties of 4-(methylaminomethyl)-3-(trifluoromethyl)benzoic acid?
4-(methylaminomethyl)-3-(trifluoromethyl)benzoic acid has a molecular weight of 233.19 g/mol, XLogP of 2.12, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(methylaminomethyl)-3-(trifluoromethyl)benzoic acid is sourced from PubChem (CID 117219352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).