4-bromo-3-methyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]aniline

C11H13BrF3NO — CID 54961749

IUPAC4-bromo-3-methyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]aniline
SMILESCc1cc(NCCOCC(F)(F)F)ccc1Br
InChIInChI=1S/C11H13BrF3NO/c1-8-6-9(2-3-10(8)12)16-4-5-17-7-11(13,14)15/h2-3,6,16H,4-5,7H2,1H3
InChIKeyWVNYKYABDWPUQS-UHFFFAOYSA-N
MW312.13 g/mol
LogP3.75
Rot. Bonds5

About 4-bromo-3-methyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]aniline

4-bromo-3-methyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]aniline (PubChem CID 54961749) has the molecular formula C11H13BrF3NO and a molecular weight of 312.13 g/mol. Its IUPAC name is 4-bromo-3-methyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]aniline.

Molecular Properties

Compound Name4-bromo-3-methyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]aniline
PubChem CID54961749
Molecular FormulaC11H13BrF3NO
Molecular Weight312.13 g/mol
Exact Mass311.01
IUPAC Name4-bromo-3-methyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]aniline
SMILESCc1cc(NCCOCC(F)(F)F)ccc1Br
InChIInChI=1S/C11H13BrF3NO/c1-8-6-9(2-3-10(8)12)16-4-5-17-7-11(13,14)15/h2-3,6,16H,4-5,7H2,1H3
InChIKeyWVNYKYABDWPUQS-UHFFFAOYSA-N
XLogP3.75
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.13
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-3-methyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]aniline?
The IUPAC name of 4-bromo-3-methyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]aniline (CID 54961749) is 4-bromo-3-methyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]aniline.
What is the SMILES notation for 4-bromo-3-methyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]aniline?
The canonical SMILES for 4-bromo-3-methyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]aniline is Cc1cc(NCCOCC(F)(F)F)ccc1Br.
What is the InChIKey of 4-bromo-3-methyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]aniline?
The InChIKey is WVNYKYABDWPUQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrF3NO/c1-8-6-9(2-3-10(8)12)16-4-5-17-7-11(13,14)15/h2-3,6,16H,4-5,7H2,1H3.
What are the key properties of 4-bromo-3-methyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]aniline?
4-bromo-3-methyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]aniline has a molecular weight of 312.13 g/mol, XLogP of 3.75, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3-methyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]aniline is sourced from PubChem (CID 54961749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).