3-[(2-bromophenoxy)methyl]-2-fluoroaniline

C13H11BrFNO — CID 107347891

IUPAC3-[(2-bromophenoxy)methyl]-2-fluoroaniline
SMILESNc1cccc(COc2ccccc2Br)c1F
InChIInChI=1S/C13H11BrFNO/c14-10-5-1-2-7-12(10)17-8-9-4-3-6-11(16)13(9)15/h1-7H,8,16H2
InChIKeyJDFXIGQEMQWNPJ-UHFFFAOYSA-N
MW296.14 g/mol
LogP3.75
Rot. Bonds3

About 3-[(2-bromophenoxy)methyl]-2-fluoroaniline

3-[(2-bromophenoxy)methyl]-2-fluoroaniline (PubChem CID 107347891) has the molecular formula C13H11BrFNO and a molecular weight of 296.14 g/mol. Its IUPAC name is 3-[(2-bromophenoxy)methyl]-2-fluoroaniline.

Molecular Properties

Compound Name3-[(2-bromophenoxy)methyl]-2-fluoroaniline
PubChem CID107347891
Molecular FormulaC13H11BrFNO
Molecular Weight296.14 g/mol
Exact Mass295.00
IUPAC Name3-[(2-bromophenoxy)methyl]-2-fluoroaniline
SMILESNc1cccc(COc2ccccc2Br)c1F
InChIInChI=1S/C13H11BrFNO/c14-10-5-1-2-7-12(10)17-8-9-4-3-6-11(16)13(9)15/h1-7H,8,16H2
InChIKeyJDFXIGQEMQWNPJ-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'}

Analyze 3-[(2-bromophenoxy)methyl]-2-fluoroaniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[(2-bromo-5-fluorophenoxy)methyl]-2-fluoroaniline
CID 107347993
2-[(2-bromophenyl)methoxy]aniline
CID 11208190
3-[(2-bromophenoxy)methyl]-2-fluorobenzenecarboximidamide
CID 107118102
2-[(2,4-dibromophenoxy)methyl]aniline
CID 62055358
2-[2-[(2-amino-6-bromophenyl)methoxy]phenyl]ethanol
CID 107712137
2-bromo-3-[(3-bromo-2,6-difluorophenyl)methoxy]aniline
CID 106262844
3-bromo-4-[(2-bromophenyl)methoxy]aniline
CID 82827730
4-[(2-bromophenoxy)methyl]-3-(trifluoromethyl)aniline
CID 81117259
3-bromo-4-[(3-chloro-2-fluorophenoxy)methyl]aniline
CID 116688671
3-[(2-bromo-5-fluorophenyl)methoxy]-2-methylaniline
CID 43381850
1-bromo-4-fluoro-2-[(2-iodophenyl)methoxy]benzene
CID 58564425
3-[(3-ethoxyphenoxy)methyl]-2-fluoroaniline
CID 107347960

Frequently Asked Questions

What is the IUPAC name of 3-[(2-bromophenoxy)methyl]-2-fluoroaniline?
The IUPAC name of 3-[(2-bromophenoxy)methyl]-2-fluoroaniline (CID 107347891) is 3-[(2-bromophenoxy)methyl]-2-fluoroaniline.
What is the SMILES notation for 3-[(2-bromophenoxy)methyl]-2-fluoroaniline?
The canonical SMILES for 3-[(2-bromophenoxy)methyl]-2-fluoroaniline is Nc1cccc(COc2ccccc2Br)c1F.
What is the InChIKey of 3-[(2-bromophenoxy)methyl]-2-fluoroaniline?
The InChIKey is JDFXIGQEMQWNPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrFNO/c14-10-5-1-2-7-12(10)17-8-9-4-3-6-11(16)13(9)15/h1-7H,8,16H2.
What are the key properties of 3-[(2-bromophenoxy)methyl]-2-fluoroaniline?
3-[(2-bromophenoxy)methyl]-2-fluoroaniline 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-[(2-bromophenoxy)methyl]-2-fluoroaniline is sourced from PubChem (CID 107347891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).