2-bromo-5-[(2,3-difluorophenoxy)methyl]aniline

C13H10BrF2NO — CID 115557545

IUPAC2-bromo-5-[(2,3-difluorophenoxy)methyl]aniline
SMILESNc1cc(COc2cccc(F)c2F)ccc1Br
InChIInChI=1S/C13H10BrF2NO/c14-9-5-4-8(6-11(9)17)7-18-12-3-1-2-10(15)13(12)16/h1-6H,7,17H2
InChIKeyNVJNRHWCFPYRLM-UHFFFAOYSA-N
MW314.13 g/mol
LogP3.89
Rot. Bonds3

About 2-bromo-5-[(2,3-difluorophenoxy)methyl]aniline

2-bromo-5-[(2,3-difluorophenoxy)methyl]aniline (PubChem CID 115557545) has the molecular formula C13H10BrF2NO and a molecular weight of 314.13 g/mol. Its IUPAC name is 2-bromo-5-[(2,3-difluorophenoxy)methyl]aniline.

Molecular Properties

Compound Name2-bromo-5-[(2,3-difluorophenoxy)methyl]aniline
PubChem CID115557545
Molecular FormulaC13H10BrF2NO
Molecular Weight314.13 g/mol
Exact Mass312.99
IUPAC Name2-bromo-5-[(2,3-difluorophenoxy)methyl]aniline
SMILESNc1cc(COc2cccc(F)c2F)ccc1Br
InChIInChI=1S/C13H10BrF2NO/c14-9-5-4-8(6-11(9)17)7-18-12-3-1-2-10(15)13(12)16/h1-6H,7,17H2
InChIKeyNVJNRHWCFPYRLM-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'}

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Related Compounds

2-bromo-5-[(2-fluoro-3-methylphenoxy)methyl]aniline
CID 107656270
1-[(3-bromo-4-fluorophenyl)methoxy]-2,3-difluorobenzene
CID 63457062
1-[(3-bromophenyl)methoxy]-2,3-difluorobenzene
CID 55145542
2-bromo-5-[(2-chloro-6-fluorophenoxy)methyl]aniline
CID 83051603
2-bromo-5-[(4-bromo-2-fluorophenoxy)methyl]aniline
CID 115557489
[5-[(2,3-difluorophenoxy)methyl]-2-fluorophenyl]methanamine
CID 107879019
2-bromo-5-[(2-ethylphenoxy)methyl]aniline
CID 115557510
2-bromo-5-[(2,5-dibromo-4-methoxyphenoxy)methyl]aniline
CID 115557562
[5-[(2,3-difluorophenoxy)methyl]-2-fluorophenyl]boronic acid
CID 63036438
2-bromo-5-[(2-butan-2-ylphenoxy)methyl]aniline
CID 115557453
2-bromo-5-[(4-bromo-2-methylphenoxy)methyl]aniline
CID 115557546
N-[2-[(3-amino-4-bromophenyl)methoxy]phenyl]acetamide
CID 115557455

Frequently Asked Questions

What is the IUPAC name of 2-bromo-5-[(2,3-difluorophenoxy)methyl]aniline?
The IUPAC name of 2-bromo-5-[(2,3-difluorophenoxy)methyl]aniline (CID 115557545) is 2-bromo-5-[(2,3-difluorophenoxy)methyl]aniline.
What is the SMILES notation for 2-bromo-5-[(2,3-difluorophenoxy)methyl]aniline?
The canonical SMILES for 2-bromo-5-[(2,3-difluorophenoxy)methyl]aniline is Nc1cc(COc2cccc(F)c2F)ccc1Br.
What is the InChIKey of 2-bromo-5-[(2,3-difluorophenoxy)methyl]aniline?
The InChIKey is NVJNRHWCFPYRLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10BrF2NO/c14-9-5-4-8(6-11(9)17)7-18-12-3-1-2-10(15)13(12)16/h1-6H,7,17H2.
What are the key properties of 2-bromo-5-[(2,3-difluorophenoxy)methyl]aniline?
2-bromo-5-[(2,3-difluorophenoxy)methyl]aniline 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 2-bromo-5-[(2,3-difluorophenoxy)methyl]aniline is sourced from PubChem (CID 115557545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).