4-chloro-3-(2,2,2-trifluoroethoxymethyl)aniline

C9H9ClF3NO — CID 19812476

IUPAC4-chloro-3-(2,2,2-trifluoroethoxymethyl)aniline
SMILESNc1ccc(Cl)c(COCC(F)(F)F)c1
InChIInChI=1S/C9H9ClF3NO/c10-8-2-1-7(14)3-6(8)4-15-5-9(11,12)13/h1-3H,4-5,14H2
InChIKeyZMWNVGQTQZTQHC-UHFFFAOYSA-N
MW239.62 g/mol
LogP3.00
Rot. Bonds3

About 4-chloro-3-(2,2,2-trifluoroethoxymethyl)aniline

4-chloro-3-(2,2,2-trifluoroethoxymethyl)aniline (PubChem CID 19812476) has the molecular formula C9H9ClF3NO and a molecular weight of 239.62 g/mol. Its IUPAC name is 4-chloro-3-(2,2,2-trifluoroethoxymethyl)aniline.

Molecular Properties

Compound Name4-chloro-3-(2,2,2-trifluoroethoxymethyl)aniline
PubChem CID19812476
Molecular FormulaC9H9ClF3NO
Molecular Weight239.62 g/mol
Exact Mass239.03
IUPAC Name4-chloro-3-(2,2,2-trifluoroethoxymethyl)aniline
SMILESNc1ccc(Cl)c(COCC(F)(F)F)c1
InChIInChI=1S/C9H9ClF3NO/c10-8-2-1-7(14)3-6(8)4-15-5-9(11,12)13/h1-3H,4-5,14H2
InChIKeyZMWNVGQTQZTQHC-UHFFFAOYSA-N
XLogP3.00
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.62
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze 4-chloro-3-(2,2,2-trifluoroethoxymethyl)aniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-(2,2,2-trifluoroethoxymethyl)aniline?
The IUPAC name of 4-chloro-3-(2,2,2-trifluoroethoxymethyl)aniline (CID 19812476) is 4-chloro-3-(2,2,2-trifluoroethoxymethyl)aniline.
What is the SMILES notation for 4-chloro-3-(2,2,2-trifluoroethoxymethyl)aniline?
The canonical SMILES for 4-chloro-3-(2,2,2-trifluoroethoxymethyl)aniline is Nc1ccc(Cl)c(COCC(F)(F)F)c1.
What is the InChIKey of 4-chloro-3-(2,2,2-trifluoroethoxymethyl)aniline?
The InChIKey is ZMWNVGQTQZTQHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9ClF3NO/c10-8-2-1-7(14)3-6(8)4-15-5-9(11,12)13/h1-3H,4-5,14H2.
What are the key properties of 4-chloro-3-(2,2,2-trifluoroethoxymethyl)aniline?
4-chloro-3-(2,2,2-trifluoroethoxymethyl)aniline has a molecular weight of 239.62 g/mol, XLogP of 3.00, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-(2,2,2-trifluoroethoxymethyl)aniline is sourced from PubChem (CID 19812476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).