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

C14H13BrFNO — CID 102980462

IUPAC3-bromo-2-[(5-fluoro-2-methylphenoxy)methyl]aniline
SMILESCc1ccc(F)cc1OCc1c(N)cccc1Br
InChIInChI=1S/C14H13BrFNO/c1-9-5-6-10(16)7-14(9)18-8-11-12(15)3-2-4-13(11)17/h2-7H,8,17H2,1H3
InChIKeySJSOVZYHMWLSET-UHFFFAOYSA-N
MW310.17 g/mol
LogP4.06
Rot. Bonds3

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

3-bromo-2-[(5-fluoro-2-methylphenoxy)methyl]aniline (PubChem CID 102980462) has the molecular formula C14H13BrFNO and a molecular weight of 310.17 g/mol. Its IUPAC name is 3-bromo-2-[(5-fluoro-2-methylphenoxy)methyl]aniline.

Molecular Properties

Compound Name3-bromo-2-[(5-fluoro-2-methylphenoxy)methyl]aniline
PubChem CID102980462
Molecular FormulaC14H13BrFNO
Molecular Weight310.17 g/mol
Exact Mass309.02
IUPAC Name3-bromo-2-[(5-fluoro-2-methylphenoxy)methyl]aniline
SMILESCc1ccc(F)cc1OCc1c(N)cccc1Br
InChIInChI=1S/C14H13BrFNO/c1-9-5-6-10(16)7-14(9)18-8-11-12(15)3-2-4-13(11)17/h2-7H,8,17H2,1H3
InChIKeySJSOVZYHMWLSET-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 3-bromo-2-[(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

2-bromo-3-[(5-fluoro-2-methylphenoxy)methyl]aniline
CID 114048616
3-bromo-2-[(5-chloro-2,4-dimethylphenoxy)methyl]aniline
CID 121367437
2-[(2-bromo-4-fluorophenoxy)methyl]-3-chloroaniline
CID 63747303
3-bromo-2-[(4-bromo-2-fluorophenoxy)methyl]aniline
CID 43349804
2-[(5-bromo-2-methylphenoxy)methyl]-3-chloroaniline
CID 107283450
3-bromo-2-[(2-methylquinolin-8-yl)oxymethyl]aniline
CID 43352151
1-bromo-2-[(5-fluoro-2-methylphenoxy)methyl]-4-methoxybenzene
CID 102983162
3-[(2-bromo-5-fluorophenyl)methoxy]-2-methylaniline
CID 43381850
3-[(2-bromo-5-fluorophenoxy)methyl]-2-fluoroaniline
CID 107347993
3-bromo-2-(methoxymethyl)aniline
CID 43349731
4-bromo-2-[(3-fluorophenyl)methoxy]-1-methylbenzene
CID 107284187
3-[(3-bromo-2,6-difluorophenyl)methoxy]-2-methylaniline
CID 106262816

Frequently Asked Questions

What is the IUPAC name of 3-bromo-2-[(5-fluoro-2-methylphenoxy)methyl]aniline?
The IUPAC name of 3-bromo-2-[(5-fluoro-2-methylphenoxy)methyl]aniline (CID 102980462) is 3-bromo-2-[(5-fluoro-2-methylphenoxy)methyl]aniline.
What is the SMILES notation for 3-bromo-2-[(5-fluoro-2-methylphenoxy)methyl]aniline?
The canonical SMILES for 3-bromo-2-[(5-fluoro-2-methylphenoxy)methyl]aniline is Cc1ccc(F)cc1OCc1c(N)cccc1Br.
What is the InChIKey of 3-bromo-2-[(5-fluoro-2-methylphenoxy)methyl]aniline?
The InChIKey is SJSOVZYHMWLSET-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrFNO/c1-9-5-6-10(16)7-14(9)18-8-11-12(15)3-2-4-13(11)17/h2-7H,8,17H2,1H3.
What are the key properties of 3-bromo-2-[(5-fluoro-2-methylphenoxy)methyl]aniline?
3-bromo-2-[(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 3-bromo-2-[(5-fluoro-2-methylphenoxy)methyl]aniline is sourced from PubChem (CID 102980462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).