4-[[5-bromo-2-(trifluoromethyl)phenoxy]methyl]aniline

C14H11BrF3NO — CID 107286696

IUPAC4-[[5-bromo-2-(trifluoromethyl)phenoxy]methyl]aniline
SMILESNc1ccc(COc2cc(Br)ccc2C(F)(F)F)cc1
InChIInChI=1S/C14H11BrF3NO/c15-10-3-6-12(14(16,17)18)13(7-10)20-8-9-1-4-11(19)5-2-9/h1-7H,8,19H2
InChIKeyUGHFSTQMHKYBLY-UHFFFAOYSA-N
MW346.15 g/mol
LogP4.63
Rot. Bonds3

About 4-[[5-bromo-2-(trifluoromethyl)phenoxy]methyl]aniline

4-[[5-bromo-2-(trifluoromethyl)phenoxy]methyl]aniline (PubChem CID 107286696) has the molecular formula C14H11BrF3NO and a molecular weight of 346.15 g/mol. Its IUPAC name is 4-[[5-bromo-2-(trifluoromethyl)phenoxy]methyl]aniline.

Molecular Properties

Compound Name4-[[5-bromo-2-(trifluoromethyl)phenoxy]methyl]aniline
PubChem CID107286696
Molecular FormulaC14H11BrF3NO
Molecular Weight346.15 g/mol
Exact Mass345.00
IUPAC Name4-[[5-bromo-2-(trifluoromethyl)phenoxy]methyl]aniline
SMILESNc1ccc(COc2cc(Br)ccc2C(F)(F)F)cc1
InChIInChI=1S/C14H11BrF3NO/c15-10-3-6-12(14(16,17)18)13(7-10)20-8-9-1-4-11(19)5-2-9/h1-7H,8,19H2
InChIKeyUGHFSTQMHKYBLY-UHFFFAOYSA-N
XLogP4.63
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.15
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[5-bromo-2-(trifluoromethyl)phenoxy]methyl]aniline?
The IUPAC name of 4-[[5-bromo-2-(trifluoromethyl)phenoxy]methyl]aniline (CID 107286696) is 4-[[5-bromo-2-(trifluoromethyl)phenoxy]methyl]aniline.
What is the SMILES notation for 4-[[5-bromo-2-(trifluoromethyl)phenoxy]methyl]aniline?
The canonical SMILES for 4-[[5-bromo-2-(trifluoromethyl)phenoxy]methyl]aniline is Nc1ccc(COc2cc(Br)ccc2C(F)(F)F)cc1.
What is the InChIKey of 4-[[5-bromo-2-(trifluoromethyl)phenoxy]methyl]aniline?
The InChIKey is UGHFSTQMHKYBLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11BrF3NO/c15-10-3-6-12(14(16,17)18)13(7-10)20-8-9-1-4-11(19)5-2-9/h1-7H,8,19H2.
What are the key properties of 4-[[5-bromo-2-(trifluoromethyl)phenoxy]methyl]aniline?
4-[[5-bromo-2-(trifluoromethyl)phenoxy]methyl]aniline has a molecular weight of 346.15 g/mol, XLogP of 4.63, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-bromo-2-(trifluoromethyl)phenoxy]methyl]aniline is sourced from PubChem (CID 107286696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).