2-(4-bromo-3,5-dimethylphenoxy)-4-fluoroaniline

C14H13BrFNO — CID 107722631

IUPAC2-(4-bromo-3,5-dimethylphenoxy)-4-fluoroaniline
SMILESCc1cc(Oc2cc(F)ccc2N)cc(C)c1Br
InChIInChI=1S/C14H13BrFNO/c1-8-5-11(6-9(2)14(8)15)18-13-7-10(16)3-4-12(13)17/h3-7H,17H2,1-2H3
InChIKeyYROCWHTXFSQYTI-UHFFFAOYSA-N
MW310.17 g/mol
LogP4.58
Rot. Bonds2

About 2-(4-bromo-3,5-dimethylphenoxy)-4-fluoroaniline

2-(4-bromo-3,5-dimethylphenoxy)-4-fluoroaniline (PubChem CID 107722631) has the molecular formula C14H13BrFNO and a molecular weight of 310.17 g/mol. Its IUPAC name is 2-(4-bromo-3,5-dimethylphenoxy)-4-fluoroaniline.

Molecular Properties

Compound Name2-(4-bromo-3,5-dimethylphenoxy)-4-fluoroaniline
PubChem CID107722631
Molecular FormulaC14H13BrFNO
Molecular Weight310.17 g/mol
Exact Mass309.02
IUPAC Name2-(4-bromo-3,5-dimethylphenoxy)-4-fluoroaniline
SMILESCc1cc(Oc2cc(F)ccc2N)cc(C)c1Br
InChIInChI=1S/C14H13BrFNO/c1-8-5-11(6-9(2)14(8)15)18-13-7-10(16)3-4-12(13)17/h3-7H,17H2,1-2H3
InChIKeyYROCWHTXFSQYTI-UHFFFAOYSA-N
XLogP4.58
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.17
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-(4-bromo-3,5-dimethylphenoxy)-4-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

2-(3,5-dimethylphenoxy)-4-fluoroaniline
CID 62377840
4-(2,5-difluorophenoxy)-2-methylaniline
CID 63268652
2-(4-bromo-3-fluorophenoxy)-4-fluoroaniline
CID 65203479
4-fluoro-2-(3-methylphenoxy)aniline
CID 62377841
2-[(4-bromo-3,5-dimethylphenoxy)methyl]-5-fluoroaniline
CID 107722724
2-(6-bromonaphthalen-2-yl)oxy-4-fluoroaniline
CID 63456931
1-[2-(4-bromo-3,5-dimethylphenoxy)-5-fluorophenyl]propan-2-amine
CID 107726942
4-amino-3-(4-bromo-3,5-dimethylphenoxy)-N-methylbenzamide
CID 107722490
2-(4-fluorophenoxy)-4-methylaniline
CID 26189590
6-(4-bromo-3,5-dimethylphenoxy)-2,3-dihydro-1,4-benzodioxin-7-amine
CID 107722585
2-(4-tert-butyl-2-methylphenoxy)-4-fluoroaniline
CID 63457104
4-(2-fluorophenoxy)-2-methylaniline
CID 26190288

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-3,5-dimethylphenoxy)-4-fluoroaniline?
The IUPAC name of 2-(4-bromo-3,5-dimethylphenoxy)-4-fluoroaniline (CID 107722631) is 2-(4-bromo-3,5-dimethylphenoxy)-4-fluoroaniline.
What is the SMILES notation for 2-(4-bromo-3,5-dimethylphenoxy)-4-fluoroaniline?
The canonical SMILES for 2-(4-bromo-3,5-dimethylphenoxy)-4-fluoroaniline is Cc1cc(Oc2cc(F)ccc2N)cc(C)c1Br.
What is the InChIKey of 2-(4-bromo-3,5-dimethylphenoxy)-4-fluoroaniline?
The InChIKey is YROCWHTXFSQYTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrFNO/c1-8-5-11(6-9(2)14(8)15)18-13-7-10(16)3-4-12(13)17/h3-7H,17H2,1-2H3.
What are the key properties of 2-(4-bromo-3,5-dimethylphenoxy)-4-fluoroaniline?
2-(4-bromo-3,5-dimethylphenoxy)-4-fluoroaniline has a molecular weight of 310.17 g/mol, XLogP of 4.58, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-3,5-dimethylphenoxy)-4-fluoroaniline is sourced from PubChem (CID 107722631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).