3-chloro-4-[methyl(2,2,2-trifluoroethyl)amino]benzoic acid

C10H9ClF3NO2 — CID 55180271

IUPAC3-chloro-4-[methyl(2,2,2-trifluoroethyl)amino]benzoic acid
SMILESCN(CC(F)(F)F)c1ccc(C(=O)O)cc1Cl
InChIInChI=1S/C10H9ClF3NO2/c1-15(5-10(12,13)14)8-3-2-6(9(16)17)4-7(8)11/h2-4H,5H2,1H3,(H,16,17)
InChIKeyYZYKBAUBQPISLH-UHFFFAOYSA-N
MW267.63 g/mol
LogP3.04
Rot. Bonds3

About 3-chloro-4-[methyl(2,2,2-trifluoroethyl)amino]benzoic acid

3-chloro-4-[methyl(2,2,2-trifluoroethyl)amino]benzoic acid (PubChem CID 55180271) has the molecular formula C10H9ClF3NO2 and a molecular weight of 267.63 g/mol. Its IUPAC name is 3-chloro-4-[methyl(2,2,2-trifluoroethyl)amino]benzoic acid.

Molecular Properties

Compound Name3-chloro-4-[methyl(2,2,2-trifluoroethyl)amino]benzoic acid
PubChem CID55180271
Molecular FormulaC10H9ClF3NO2
Molecular Weight267.63 g/mol
Exact Mass267.03
IUPAC Name3-chloro-4-[methyl(2,2,2-trifluoroethyl)amino]benzoic acid
SMILESCN(CC(F)(F)F)c1ccc(C(=O)O)cc1Cl
InChIInChI=1S/C10H9ClF3NO2/c1-15(5-10(12,13)14)8-3-2-6(9(16)17)4-7(8)11/h2-4H,5H2,1H3,(H,16,17)
InChIKeyYZYKBAUBQPISLH-UHFFFAOYSA-N
XLogP3.04
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.63
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[methyl(2,2,2-trifluoroethyl)amino]benzoic acid?
The IUPAC name of 3-chloro-4-[methyl(2,2,2-trifluoroethyl)amino]benzoic acid (CID 55180271) is 3-chloro-4-[methyl(2,2,2-trifluoroethyl)amino]benzoic acid.
What is the SMILES notation for 3-chloro-4-[methyl(2,2,2-trifluoroethyl)amino]benzoic acid?
The canonical SMILES for 3-chloro-4-[methyl(2,2,2-trifluoroethyl)amino]benzoic acid is CN(CC(F)(F)F)c1ccc(C(=O)O)cc1Cl.
What is the InChIKey of 3-chloro-4-[methyl(2,2,2-trifluoroethyl)amino]benzoic acid?
The InChIKey is YZYKBAUBQPISLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9ClF3NO2/c1-15(5-10(12,13)14)8-3-2-6(9(16)17)4-7(8)11/h2-4H,5H2,1H3,(H,16,17).
What are the key properties of 3-chloro-4-[methyl(2,2,2-trifluoroethyl)amino]benzoic acid?
3-chloro-4-[methyl(2,2,2-trifluoroethyl)amino]benzoic acid has a molecular weight of 267.63 g/mol, XLogP of 3.04, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[methyl(2,2,2-trifluoroethyl)amino]benzoic acid is sourced from PubChem (CID 55180271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).