2-[(4-bromo-3,5-dimethylphenoxy)methyl]-5-fluoroaniline

C15H15BrFNO — CID 107722724

IUPAC2-[(4-bromo-3,5-dimethylphenoxy)methyl]-5-fluoroaniline
SMILESCc1cc(OCc2ccc(F)cc2N)cc(C)c1Br
InChIInChI=1S/C15H15BrFNO/c1-9-5-13(6-10(2)15(9)16)19-8-11-3-4-12(17)7-14(11)18/h3-7H,8,18H2,1-2H3
InChIKeyHGYLJOBVKNCOBT-UHFFFAOYSA-N
MW324.19 g/mol
LogP4.37
Rot. Bonds3

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

2-[(4-bromo-3,5-dimethylphenoxy)methyl]-5-fluoroaniline (PubChem CID 107722724) has the molecular formula C15H15BrFNO and a molecular weight of 324.19 g/mol. Its IUPAC name is 2-[(4-bromo-3,5-dimethylphenoxy)methyl]-5-fluoroaniline.

Molecular Properties

Compound Name2-[(4-bromo-3,5-dimethylphenoxy)methyl]-5-fluoroaniline
PubChem CID107722724
Molecular FormulaC15H15BrFNO
Molecular Weight324.19 g/mol
Exact Mass323.03
IUPAC Name2-[(4-bromo-3,5-dimethylphenoxy)methyl]-5-fluoroaniline
SMILESCc1cc(OCc2ccc(F)cc2N)cc(C)c1Br
InChIInChI=1S/C15H15BrFNO/c1-9-5-13(6-10(2)15(9)16)19-8-11-3-4-12(17)7-14(11)18/h3-7H,8,18H2,1-2H3
InChIKeyHGYLJOBVKNCOBT-UHFFFAOYSA-N
XLogP4.37
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.19
LogP ≤ 54.37
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-[(4-bromo-3-methylphenoxy)methyl]-5-fluoroaniline
CID 83133849
2-(4-bromo-3,5-dimethylphenoxy)-4-fluoroaniline
CID 107722631
2-[(3-ethoxyphenoxy)methyl]-5-fluoroaniline
CID 64768838
5-fluoro-2-[(3-methoxyphenoxy)methyl]aniline
CID 64769606
5-bromo-2-[(3,4-dimethylphenoxy)methyl]aniline
CID 114380730
4-[(4-bromo-3,5-dimethylphenoxy)methyl]-3-fluorobenzamide
CID 107723748
1-[(2-bromo-4-fluorophenyl)methoxy]-3,5-dimethylbenzene
CID 55192230
2-[(5-bromo-2-fluorophenoxy)methyl]-5-fluoroaniline
CID 114671796
2-bromo-3-[(5-fluoro-2-methylphenoxy)methyl]aniline
CID 114048616
2-bromo-5-[(2-bromophenyl)methoxy]-1,3-dimethylbenzene
CID 107723747
5-[(5-fluoro-2-methylphenyl)methoxy]-2-methylaniline
CID 114252463
2-bromo-5-[(4-bromo-2-chlorophenyl)methoxy]-1,3-dimethylbenzene
CID 107723768

Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromo-3,5-dimethylphenoxy)methyl]-5-fluoroaniline?
The IUPAC name of 2-[(4-bromo-3,5-dimethylphenoxy)methyl]-5-fluoroaniline (CID 107722724) is 2-[(4-bromo-3,5-dimethylphenoxy)methyl]-5-fluoroaniline.
What is the SMILES notation for 2-[(4-bromo-3,5-dimethylphenoxy)methyl]-5-fluoroaniline?
The canonical SMILES for 2-[(4-bromo-3,5-dimethylphenoxy)methyl]-5-fluoroaniline is Cc1cc(OCc2ccc(F)cc2N)cc(C)c1Br.
What is the InChIKey of 2-[(4-bromo-3,5-dimethylphenoxy)methyl]-5-fluoroaniline?
The InChIKey is HGYLJOBVKNCOBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15BrFNO/c1-9-5-13(6-10(2)15(9)16)19-8-11-3-4-12(17)7-14(11)18/h3-7H,8,18H2,1-2H3.
What are the key properties of 2-[(4-bromo-3,5-dimethylphenoxy)methyl]-5-fluoroaniline?
2-[(4-bromo-3,5-dimethylphenoxy)methyl]-5-fluoroaniline has a molecular weight of 324.19 g/mol, XLogP of 4.37, 3 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)methyl]-5-fluoroaniline is sourced from PubChem (CID 107722724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).