3-bromo-5-fluoro-4-phenylmethoxyaniline

C13H11BrFNO — CID 53216223

IUPAC3-bromo-5-fluoro-4-phenylmethoxyaniline
SMILESNc1cc(F)c(OCc2ccccc2)c(Br)c1
InChIInChI=1S/C13H11BrFNO/c14-11-6-10(16)7-12(15)13(11)17-8-9-4-2-1-3-5-9/h1-7H,8,16H2
InChIKeyXCHGNLNSKCOJMN-UHFFFAOYSA-N
MW296.14 g/mol
LogP3.75
Rot. Bonds3

About 3-bromo-5-fluoro-4-phenylmethoxyaniline

3-bromo-5-fluoro-4-phenylmethoxyaniline (PubChem CID 53216223) has the molecular formula C13H11BrFNO and a molecular weight of 296.14 g/mol. Its IUPAC name is 3-bromo-5-fluoro-4-phenylmethoxyaniline.

Molecular Properties

Compound Name3-bromo-5-fluoro-4-phenylmethoxyaniline
PubChem CID53216223
Molecular FormulaC13H11BrFNO
Molecular Weight296.14 g/mol
Exact Mass295.00
IUPAC Name3-bromo-5-fluoro-4-phenylmethoxyaniline
SMILESNc1cc(F)c(OCc2ccccc2)c(Br)c1
InChIInChI=1S/C13H11BrFNO/c14-11-6-10(16)7-12(15)13(11)17-8-9-4-2-1-3-5-9/h1-7H,8,16H2
InChIKeyXCHGNLNSKCOJMN-UHFFFAOYSA-N
XLogP3.75
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.14
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-fluoro-4-phenylmethoxyaniline?
The IUPAC name of 3-bromo-5-fluoro-4-phenylmethoxyaniline (CID 53216223) is 3-bromo-5-fluoro-4-phenylmethoxyaniline.
What is the SMILES notation for 3-bromo-5-fluoro-4-phenylmethoxyaniline?
The canonical SMILES for 3-bromo-5-fluoro-4-phenylmethoxyaniline is Nc1cc(F)c(OCc2ccccc2)c(Br)c1.
What is the InChIKey of 3-bromo-5-fluoro-4-phenylmethoxyaniline?
The InChIKey is XCHGNLNSKCOJMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrFNO/c14-11-6-10(16)7-12(15)13(11)17-8-9-4-2-1-3-5-9/h1-7H,8,16H2.
What are the key properties of 3-bromo-5-fluoro-4-phenylmethoxyaniline?
3-bromo-5-fluoro-4-phenylmethoxyaniline has a molecular weight of 296.14 g/mol, XLogP of 3.75, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-fluoro-4-phenylmethoxyaniline is sourced from PubChem (CID 53216223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).