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

C11H11ClF3NO2 — CID 63088796

IUPAC3-chloro-4-[ethyl(2,2,2-trifluoroethyl)amino]benzoic acid
SMILESCCN(CC(F)(F)F)c1ccc(C(=O)O)cc1Cl
InChIInChI=1S/C11H11ClF3NO2/c1-2-16(6-11(13,14)15)9-4-3-7(10(17)18)5-8(9)12/h3-5H,2,6H2,1H3,(H,17,18)
InChIKeyBEASJGKQGWBJMN-UHFFFAOYSA-N
MW281.66 g/mol
LogP3.43
Rot. Bonds4

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

3-chloro-4-[ethyl(2,2,2-trifluoroethyl)amino]benzoic acid (PubChem CID 63088796) has the molecular formula C11H11ClF3NO2 and a molecular weight of 281.66 g/mol. Its IUPAC name is 3-chloro-4-[ethyl(2,2,2-trifluoroethyl)amino]benzoic acid.

Molecular Properties

Compound Name3-chloro-4-[ethyl(2,2,2-trifluoroethyl)amino]benzoic acid
PubChem CID63088796
Molecular FormulaC11H11ClF3NO2
Molecular Weight281.66 g/mol
Exact Mass281.04
IUPAC Name3-chloro-4-[ethyl(2,2,2-trifluoroethyl)amino]benzoic acid
SMILESCCN(CC(F)(F)F)c1ccc(C(=O)O)cc1Cl
InChIInChI=1S/C11H11ClF3NO2/c1-2-16(6-11(13,14)15)9-4-3-7(10(17)18)5-8(9)12/h3-5H,2,6H2,1H3,(H,17,18)
InChIKeyBEASJGKQGWBJMN-UHFFFAOYSA-N
XLogP3.43
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.66
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[ethyl(2,2,2-trifluoroethyl)amino]benzoic acid?
The IUPAC name of 3-chloro-4-[ethyl(2,2,2-trifluoroethyl)amino]benzoic acid (CID 63088796) is 3-chloro-4-[ethyl(2,2,2-trifluoroethyl)amino]benzoic acid.
What is the SMILES notation for 3-chloro-4-[ethyl(2,2,2-trifluoroethyl)amino]benzoic acid?
The canonical SMILES for 3-chloro-4-[ethyl(2,2,2-trifluoroethyl)amino]benzoic acid is CCN(CC(F)(F)F)c1ccc(C(=O)O)cc1Cl.
What is the InChIKey of 3-chloro-4-[ethyl(2,2,2-trifluoroethyl)amino]benzoic acid?
The InChIKey is BEASJGKQGWBJMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClF3NO2/c1-2-16(6-11(13,14)15)9-4-3-7(10(17)18)5-8(9)12/h3-5H,2,6H2,1H3,(H,17,18).
What are the key properties of 3-chloro-4-[ethyl(2,2,2-trifluoroethyl)amino]benzoic acid?
3-chloro-4-[ethyl(2,2,2-trifluoroethyl)amino]benzoic acid has a molecular weight of 281.66 g/mol, XLogP of 3.43, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[ethyl(2,2,2-trifluoroethyl)amino]benzoic acid is sourced from PubChem (CID 63088796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).