2-bromo-3-[(5-fluoro-2-methylphenoxy)methyl]aniline

C14H13BrFNO — CID 114048616

IUPAC2-bromo-3-[(5-fluoro-2-methylphenoxy)methyl]aniline
SMILESCc1ccc(F)cc1OCc1cccc(N)c1Br
InChIInChI=1S/C14H13BrFNO/c1-9-5-6-11(16)7-13(9)18-8-10-3-2-4-12(17)14(10)15/h2-7H,8,17H2,1H3
InChIKeyDCCCEDOBZGSQCI-UHFFFAOYSA-N
MW310.17 g/mol
LogP4.06
Rot. Bonds3

About 2-bromo-3-[(5-fluoro-2-methylphenoxy)methyl]aniline

2-bromo-3-[(5-fluoro-2-methylphenoxy)methyl]aniline (PubChem CID 114048616) has the molecular formula C14H13BrFNO and a molecular weight of 310.17 g/mol. Its IUPAC name is 2-bromo-3-[(5-fluoro-2-methylphenoxy)methyl]aniline.

Molecular Properties

Compound Name2-bromo-3-[(5-fluoro-2-methylphenoxy)methyl]aniline
PubChem CID114048616
Molecular FormulaC14H13BrFNO
Molecular Weight310.17 g/mol
Exact Mass309.02
IUPAC Name2-bromo-3-[(5-fluoro-2-methylphenoxy)methyl]aniline
SMILESCc1ccc(F)cc1OCc1cccc(N)c1Br
InChIInChI=1S/C14H13BrFNO/c1-9-5-6-11(16)7-13(9)18-8-10-3-2-4-12(17)14(10)15/h2-7H,8,17H2,1H3
InChIKeyDCCCEDOBZGSQCI-UHFFFAOYSA-N
XLogP4.06
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.17
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-bromo-3-[(5-fluoro-2-methylphenoxy)methyl]aniline 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-bromo-2-[(5-fluoro-2-methylphenoxy)methyl]aniline
CID 102980462
2-[2-[(5-fluoro-2-methylphenoxy)methyl]phenyl]ethanamine
CID 102986586
3-[(2-bromo-5-fluorophenoxy)methyl]-2-fluoroaniline
CID 107347993
3-[(2-bromo-5-fluorophenyl)methoxy]-2-methylaniline
CID 43381850
3-[(2-amino-4-fluorophenyl)methoxy]-4-methylbenzonitrile
CID 107655617
1-bromo-2-[(5-fluoro-2-methylphenoxy)methyl]-4-methoxybenzene
CID 102983162
3-[(2-bromo-3-fluorophenyl)methoxy]-4-methylbenzonitrile
CID 107660168
2-[(4-bromo-3,5-dimethylphenoxy)methyl]-5-fluoroaniline
CID 107722724
5-bromo-4-fluoro-2-[(4-fluoro-2-methylphenyl)methoxy]aniline
CID 103483039
3-[(5-fluoro-2-methylphenoxy)methyl]-N'-hydroxypyridine-2-carboximidamide
CID 136744785
2-[(2-methylphenoxy)methyl]aniline
CID 21191823
2-amino-3-[(5-fluoro-2-methylphenyl)methoxy]phenol
CID 105369791

Frequently Asked Questions

What is the IUPAC name of 2-bromo-3-[(5-fluoro-2-methylphenoxy)methyl]aniline?
The IUPAC name of 2-bromo-3-[(5-fluoro-2-methylphenoxy)methyl]aniline (CID 114048616) is 2-bromo-3-[(5-fluoro-2-methylphenoxy)methyl]aniline.
What is the SMILES notation for 2-bromo-3-[(5-fluoro-2-methylphenoxy)methyl]aniline?
The canonical SMILES for 2-bromo-3-[(5-fluoro-2-methylphenoxy)methyl]aniline is Cc1ccc(F)cc1OCc1cccc(N)c1Br.
What is the InChIKey of 2-bromo-3-[(5-fluoro-2-methylphenoxy)methyl]aniline?
The InChIKey is DCCCEDOBZGSQCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrFNO/c1-9-5-6-11(16)7-13(9)18-8-10-3-2-4-12(17)14(10)15/h2-7H,8,17H2,1H3.
What are the key properties of 2-bromo-3-[(5-fluoro-2-methylphenoxy)methyl]aniline?
2-bromo-3-[(5-fluoro-2-methylphenoxy)methyl]aniline has a molecular weight of 310.17 g/mol, XLogP of 4.06, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-3-[(5-fluoro-2-methylphenoxy)methyl]aniline is sourced from PubChem (CID 114048616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).