4-bromo-2-(2-chloroethoxy)-5-(trifluoromethyl)aniline

C9H8BrClF3NO — CID 121365283

IUPAC4-bromo-2-(2-chloroethoxy)-5-(trifluoromethyl)aniline
SMILESNc1cc(C(F)(F)F)c(Br)cc1OCCCl
InChIInChI=1S/C9H8BrClF3NO/c10-6-4-8(16-2-1-11)7(15)3-5(6)9(12,13)14/h3-4H,1-2,15H2
InChIKeyUAKIRHGUNXBILU-UHFFFAOYSA-N
MW318.52 g/mol
LogP3.67
Rot. Bonds3

About 4-bromo-2-(2-chloroethoxy)-5-(trifluoromethyl)aniline

4-bromo-2-(2-chloroethoxy)-5-(trifluoromethyl)aniline (PubChem CID 121365283) has the molecular formula C9H8BrClF3NO and a molecular weight of 318.52 g/mol. Its IUPAC name is 4-bromo-2-(2-chloroethoxy)-5-(trifluoromethyl)aniline.

Molecular Properties

Compound Name4-bromo-2-(2-chloroethoxy)-5-(trifluoromethyl)aniline
PubChem CID121365283
Molecular FormulaC9H8BrClF3NO
Molecular Weight318.52 g/mol
Exact Mass316.94
IUPAC Name4-bromo-2-(2-chloroethoxy)-5-(trifluoromethyl)aniline
SMILESNc1cc(C(F)(F)F)c(Br)cc1OCCCl
InChIInChI=1S/C9H8BrClF3NO/c10-6-4-8(16-2-1-11)7(15)3-5(6)9(12,13)14/h3-4H,1-2,15H2
InChIKeyUAKIRHGUNXBILU-UHFFFAOYSA-N
XLogP3.67
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.52
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-(2-chloroethoxy)-5-(trifluoromethyl)aniline?
The IUPAC name of 4-bromo-2-(2-chloroethoxy)-5-(trifluoromethyl)aniline (CID 121365283) is 4-bromo-2-(2-chloroethoxy)-5-(trifluoromethyl)aniline.
What is the SMILES notation for 4-bromo-2-(2-chloroethoxy)-5-(trifluoromethyl)aniline?
The canonical SMILES for 4-bromo-2-(2-chloroethoxy)-5-(trifluoromethyl)aniline is Nc1cc(C(F)(F)F)c(Br)cc1OCCCl.
What is the InChIKey of 4-bromo-2-(2-chloroethoxy)-5-(trifluoromethyl)aniline?
The InChIKey is UAKIRHGUNXBILU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8BrClF3NO/c10-6-4-8(16-2-1-11)7(15)3-5(6)9(12,13)14/h3-4H,1-2,15H2.
What are the key properties of 4-bromo-2-(2-chloroethoxy)-5-(trifluoromethyl)aniline?
4-bromo-2-(2-chloroethoxy)-5-(trifluoromethyl)aniline has a molecular weight of 318.52 g/mol, XLogP of 3.67, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-(2-chloroethoxy)-5-(trifluoromethyl)aniline is sourced from PubChem (CID 121365283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).