3-bromo-5-[[4-(trifluoromethoxy)phenoxy]methyl]aniline

C14H11BrF3NO2 — CID 103350409

IUPAC3-bromo-5-[[4-(trifluoromethoxy)phenoxy]methyl]aniline
SMILESNc1cc(Br)cc(COc2ccc(OC(F)(F)F)cc2)c1
InChIInChI=1S/C14H11BrF3NO2/c15-10-5-9(6-11(19)7-10)8-20-12-1-3-13(4-2-12)21-14(16,17)18/h1-7H,8,19H2
InChIKeyYCDCDDAHKMMZNL-UHFFFAOYSA-N
MW362.15 g/mol
LogP4.51
Rot. Bonds4

About 3-bromo-5-[[4-(trifluoromethoxy)phenoxy]methyl]aniline

3-bromo-5-[[4-(trifluoromethoxy)phenoxy]methyl]aniline (PubChem CID 103350409) has the molecular formula C14H11BrF3NO2 and a molecular weight of 362.15 g/mol. Its IUPAC name is 3-bromo-5-[[4-(trifluoromethoxy)phenoxy]methyl]aniline.

Molecular Properties

Compound Name3-bromo-5-[[4-(trifluoromethoxy)phenoxy]methyl]aniline
PubChem CID103350409
Molecular FormulaC14H11BrF3NO2
Molecular Weight362.15 g/mol
Exact Mass360.99
IUPAC Name3-bromo-5-[[4-(trifluoromethoxy)phenoxy]methyl]aniline
SMILESNc1cc(Br)cc(COc2ccc(OC(F)(F)F)cc2)c1
InChIInChI=1S/C14H11BrF3NO2/c15-10-5-9(6-11(19)7-10)8-20-12-1-3-13(4-2-12)21-14(16,17)18/h1-7H,8,19H2
InChIKeyYCDCDDAHKMMZNL-UHFFFAOYSA-N
XLogP4.51
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.15
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-[[4-(trifluoromethoxy)phenoxy]methyl]aniline?
The IUPAC name of 3-bromo-5-[[4-(trifluoromethoxy)phenoxy]methyl]aniline (CID 103350409) is 3-bromo-5-[[4-(trifluoromethoxy)phenoxy]methyl]aniline.
What is the SMILES notation for 3-bromo-5-[[4-(trifluoromethoxy)phenoxy]methyl]aniline?
The canonical SMILES for 3-bromo-5-[[4-(trifluoromethoxy)phenoxy]methyl]aniline is Nc1cc(Br)cc(COc2ccc(OC(F)(F)F)cc2)c1.
What is the InChIKey of 3-bromo-5-[[4-(trifluoromethoxy)phenoxy]methyl]aniline?
The InChIKey is YCDCDDAHKMMZNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11BrF3NO2/c15-10-5-9(6-11(19)7-10)8-20-12-1-3-13(4-2-12)21-14(16,17)18/h1-7H,8,19H2.
What are the key properties of 3-bromo-5-[[4-(trifluoromethoxy)phenoxy]methyl]aniline?
3-bromo-5-[[4-(trifluoromethoxy)phenoxy]methyl]aniline has a molecular weight of 362.15 g/mol, XLogP of 4.51, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-[[4-(trifluoromethoxy)phenoxy]methyl]aniline is sourced from PubChem (CID 103350409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).