2-bromo-5-[(4-bromo-2-fluorophenoxy)methyl]aniline

C13H10Br2FNO — CID 115557489

IUPAC2-bromo-5-[(4-bromo-2-fluorophenoxy)methyl]aniline
SMILESNc1cc(COc2ccc(Br)cc2F)ccc1Br
InChIInChI=1S/C13H10Br2FNO/c14-9-2-4-13(11(16)6-9)18-7-8-1-3-10(15)12(17)5-8/h1-6H,7,17H2
InChIKeyFKGKCFRQMCKADI-UHFFFAOYSA-N
MW375.04 g/mol
LogP4.51
Rot. Bonds3

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

2-bromo-5-[(4-bromo-2-fluorophenoxy)methyl]aniline (PubChem CID 115557489) has the molecular formula C13H10Br2FNO and a molecular weight of 375.04 g/mol. Its IUPAC name is 2-bromo-5-[(4-bromo-2-fluorophenoxy)methyl]aniline.

Molecular Properties

Compound Name2-bromo-5-[(4-bromo-2-fluorophenoxy)methyl]aniline
PubChem CID115557489
Molecular FormulaC13H10Br2FNO
Molecular Weight375.04 g/mol
Exact Mass372.91
IUPAC Name2-bromo-5-[(4-bromo-2-fluorophenoxy)methyl]aniline
SMILESNc1cc(COc2ccc(Br)cc2F)ccc1Br
InChIInChI=1S/C13H10Br2FNO/c14-9-2-4-13(11(16)6-9)18-7-8-1-3-10(15)12(17)5-8/h1-6H,7,17H2
InChIKeyFKGKCFRQMCKADI-UHFFFAOYSA-N
XLogP4.51
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.04
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-bromo-5-[(4-bromo-2-methylphenoxy)methyl]aniline
CID 115557546
2-bromo-5-[(2,3-difluorophenoxy)methyl]aniline
CID 115557545
5-bromo-2-[(3,4-difluorophenyl)methoxy]aniline
CID 82918529
4-bromo-2-fluoro-1-[(4-methylphenyl)methoxy]benzene
CID 146003862
3-bromo-2-[(4-bromo-2-fluorophenoxy)methyl]aniline
CID 43349804
3-[(4-bromo-2-fluorophenoxy)methyl]-5-fluoroaniline
CID 112646487
4-[(4-bromo-2-fluorophenyl)methoxy]-3-fluoroaniline
CID 43381966
2-bromo-5-[(2-fluoro-3-methylphenoxy)methyl]aniline
CID 107656270
5-[(4-bromo-2-fluorophenoxy)methyl]-2-methoxybenzenecarbothioamide
CID 65344049
2-bromo-5-[(2,5-dibromo-4-methoxyphenoxy)methyl]aniline
CID 115557562
2-bromo-5-[(4-bromophenyl)methoxymethyl]aniline
CID 82827974
4-[(4-bromo-2-fluorophenoxy)methyl]-2-chloropyridine
CID 55069584

Frequently Asked Questions

What is the IUPAC name of 2-bromo-5-[(4-bromo-2-fluorophenoxy)methyl]aniline?
The IUPAC name of 2-bromo-5-[(4-bromo-2-fluorophenoxy)methyl]aniline (CID 115557489) is 2-bromo-5-[(4-bromo-2-fluorophenoxy)methyl]aniline.
What is the SMILES notation for 2-bromo-5-[(4-bromo-2-fluorophenoxy)methyl]aniline?
The canonical SMILES for 2-bromo-5-[(4-bromo-2-fluorophenoxy)methyl]aniline is Nc1cc(COc2ccc(Br)cc2F)ccc1Br.
What is the InChIKey of 2-bromo-5-[(4-bromo-2-fluorophenoxy)methyl]aniline?
The InChIKey is FKGKCFRQMCKADI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10Br2FNO/c14-9-2-4-13(11(16)6-9)18-7-8-1-3-10(15)12(17)5-8/h1-6H,7,17H2.
What are the key properties of 2-bromo-5-[(4-bromo-2-fluorophenoxy)methyl]aniline?
2-bromo-5-[(4-bromo-2-fluorophenoxy)methyl]aniline has a molecular weight of 375.04 g/mol, XLogP of 4.51, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-5-[(4-bromo-2-fluorophenoxy)methyl]aniline is sourced from PubChem (CID 115557489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).