3-[(2-bromo-5-fluorophenoxy)methyl]-2-fluoroaniline

C13H10BrF2NO — CID 107347993

IUPAC3-[(2-bromo-5-fluorophenoxy)methyl]-2-fluoroaniline
SMILESNc1cccc(COc2cc(F)ccc2Br)c1F
InChIInChI=1S/C13H10BrF2NO/c14-10-5-4-9(15)6-12(10)18-7-8-2-1-3-11(17)13(8)16/h1-6H,7,17H2
InChIKeyRUMGNYDMGVFVGI-UHFFFAOYSA-N
MW314.13 g/mol
LogP3.89
Rot. Bonds3

About 3-[(2-bromo-5-fluorophenoxy)methyl]-2-fluoroaniline

3-[(2-bromo-5-fluorophenoxy)methyl]-2-fluoroaniline (PubChem CID 107347993) has the molecular formula C13H10BrF2NO and a molecular weight of 314.13 g/mol. Its IUPAC name is 3-[(2-bromo-5-fluorophenoxy)methyl]-2-fluoroaniline.

Molecular Properties

Compound Name3-[(2-bromo-5-fluorophenoxy)methyl]-2-fluoroaniline
PubChem CID107347993
Molecular FormulaC13H10BrF2NO
Molecular Weight314.13 g/mol
Exact Mass312.99
IUPAC Name3-[(2-bromo-5-fluorophenoxy)methyl]-2-fluoroaniline
SMILESNc1cccc(COc2cc(F)ccc2Br)c1F
InChIInChI=1S/C13H10BrF2NO/c14-10-5-4-9(15)6-12(10)18-7-8-2-1-3-11(17)13(8)16/h1-6H,7,17H2
InChIKeyRUMGNYDMGVFVGI-UHFFFAOYSA-N
XLogP3.89
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.13
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-[(2-bromo-5-fluorophenoxy)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-bromophenoxy)methyl]-2-fluoroaniline
CID 107347891
1-bromo-4-fluoro-2-[(2-iodophenyl)methoxy]benzene
CID 58564425
1-bromo-4-fluoro-2-[(2-fluorophenyl)methoxy]benzene
CID 79020415
3-[(2-bromo-5-fluorophenyl)methoxy]-2-methylaniline
CID 43381850
2-[(2-bromo-5-fluorophenoxy)methyl]-6-nitroaniline
CID 107352443
2-bromo-3-[(5-fluoro-2-methylphenoxy)methyl]aniline
CID 114048616
2-[2-[(2-bromo-5-fluorophenoxy)methyl]phenyl]acetic acid
CID 115460810
[2-[(2-bromo-5-fluorophenoxy)methyl]-6-nitrophenyl]hydrazine
CID 107353395
3-bromo-2-[(5-fluoro-2-methylphenoxy)methyl]aniline
CID 102980462
methyl 2-amino-6-[(2-bromo-5-fluorophenyl)methoxy]benzoate
CID 107341847
4-bromo-3-[(3-fluorophenyl)methoxy]aniline
CID 103008828
2-bromo-3-[(3-bromo-2,6-difluorophenyl)methoxy]aniline
CID 106262844

Frequently Asked Questions

What is the IUPAC name of 3-[(2-bromo-5-fluorophenoxy)methyl]-2-fluoroaniline?
The IUPAC name of 3-[(2-bromo-5-fluorophenoxy)methyl]-2-fluoroaniline (CID 107347993) is 3-[(2-bromo-5-fluorophenoxy)methyl]-2-fluoroaniline.
What is the SMILES notation for 3-[(2-bromo-5-fluorophenoxy)methyl]-2-fluoroaniline?
The canonical SMILES for 3-[(2-bromo-5-fluorophenoxy)methyl]-2-fluoroaniline is Nc1cccc(COc2cc(F)ccc2Br)c1F.
What is the InChIKey of 3-[(2-bromo-5-fluorophenoxy)methyl]-2-fluoroaniline?
The InChIKey is RUMGNYDMGVFVGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10BrF2NO/c14-10-5-4-9(15)6-12(10)18-7-8-2-1-3-11(17)13(8)16/h1-6H,7,17H2.
What are the key properties of 3-[(2-bromo-5-fluorophenoxy)methyl]-2-fluoroaniline?
3-[(2-bromo-5-fluorophenoxy)methyl]-2-fluoroaniline has a molecular weight of 314.13 g/mol, XLogP of 3.89, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-bromo-5-fluorophenoxy)methyl]-2-fluoroaniline is sourced from PubChem (CID 107347993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).