5-bromo-2-(5-fluoro-2-methylphenoxy)aniline

C13H11BrFNO — CID 102980259

IUPAC5-bromo-2-(5-fluoro-2-methylphenoxy)aniline
SMILESCc1ccc(F)cc1Oc1ccc(Br)cc1N
InChIInChI=1S/C13H11BrFNO/c1-8-2-4-10(15)7-13(8)17-12-5-3-9(14)6-11(12)16/h2-7H,16H2,1H3
InChIKeyJYKONKBIBSHFSL-UHFFFAOYSA-N
MW296.14 g/mol
LogP4.27
Rot. Bonds2

About 5-bromo-2-(5-fluoro-2-methylphenoxy)aniline

5-bromo-2-(5-fluoro-2-methylphenoxy)aniline (PubChem CID 102980259) has the molecular formula C13H11BrFNO and a molecular weight of 296.14 g/mol. Its IUPAC name is 5-bromo-2-(5-fluoro-2-methylphenoxy)aniline.

Molecular Properties

Compound Name5-bromo-2-(5-fluoro-2-methylphenoxy)aniline
PubChem CID102980259
Molecular FormulaC13H11BrFNO
Molecular Weight296.14 g/mol
Exact Mass295.00
IUPAC Name5-bromo-2-(5-fluoro-2-methylphenoxy)aniline
SMILESCc1ccc(F)cc1Oc1ccc(Br)cc1N
InChIInChI=1S/C13H11BrFNO/c1-8-2-4-10(15)7-13(8)17-12-5-3-9(14)6-11(12)16/h2-7H,16H2,1H3
InChIKeyJYKONKBIBSHFSL-UHFFFAOYSA-N
XLogP4.27
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.14
LogP ≤ 54.27
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-(5-fluoro-2-methylphenoxy)-5-methoxyaniline
CID 102980202
5-bromo-2-(4-bromo-2-methylphenoxy)aniline
CID 63457786
5-bromo-2-(5-fluoro-2-methylphenoxy)benzenecarbothioamide
CID 102981778
3-(2-amino-4-bromophenoxy)-4-methylbenzonitrile
CID 107655195
2-(5-bromo-2-fluorophenoxy)-5-fluoroaniline
CID 114671678
5-bromo-2-(5-fluoro-2-methylphenoxy)-N'-hydroxybenzenecarboximidamide
CID 102981960
4,5-dichloro-2-(5-fluoro-2-methylphenoxy)aniline
CID 102980220
5-bromo-2-(2,3-dimethylphenoxy)aniline
CID 26190424
[2-(5-bromo-2-methylphenoxy)-5-fluorophenyl]methanol
CID 107284920
4-bromo-2-(5-fluoro-2-methylphenoxy)benzoic acid
CID 102987538
1-[4-bromo-2-(5-fluoro-2-methylphenoxy)phenyl]-N-ethylethanamine
CID 102982300
6-(5-fluoro-2-methylphenoxy)-2,3-dihydro-1,4-benzodioxin-7-amine
CID 102980224

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-(5-fluoro-2-methylphenoxy)aniline?
The IUPAC name of 5-bromo-2-(5-fluoro-2-methylphenoxy)aniline (CID 102980259) is 5-bromo-2-(5-fluoro-2-methylphenoxy)aniline.
What is the SMILES notation for 5-bromo-2-(5-fluoro-2-methylphenoxy)aniline?
The canonical SMILES for 5-bromo-2-(5-fluoro-2-methylphenoxy)aniline is Cc1ccc(F)cc1Oc1ccc(Br)cc1N.
What is the InChIKey of 5-bromo-2-(5-fluoro-2-methylphenoxy)aniline?
The InChIKey is JYKONKBIBSHFSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrFNO/c1-8-2-4-10(15)7-13(8)17-12-5-3-9(14)6-11(12)16/h2-7H,16H2,1H3.
What are the key properties of 5-bromo-2-(5-fluoro-2-methylphenoxy)aniline?
5-bromo-2-(5-fluoro-2-methylphenoxy)aniline has a molecular weight of 296.14 g/mol, XLogP of 4.27, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-(5-fluoro-2-methylphenoxy)aniline is sourced from PubChem (CID 102980259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).