2-bromo-4-[(4-fluorophenoxy)methyl]aniline

C13H11BrFNO — CID 117220466

IUPAC2-bromo-4-[(4-fluorophenoxy)methyl]aniline
SMILESNc1ccc(COc2ccc(F)cc2)cc1Br
InChIInChI=1S/C13H11BrFNO/c14-12-7-9(1-6-13(12)16)8-17-11-4-2-10(15)3-5-11/h1-7H,8,16H2
InChIKeyNYOQUQIETVCINT-UHFFFAOYSA-N
MW296.14 g/mol
LogP3.75
Rot. Bonds3

About 2-bromo-4-[(4-fluorophenoxy)methyl]aniline

2-bromo-4-[(4-fluorophenoxy)methyl]aniline (PubChem CID 117220466) has the molecular formula C13H11BrFNO and a molecular weight of 296.14 g/mol. Its IUPAC name is 2-bromo-4-[(4-fluorophenoxy)methyl]aniline.

Molecular Properties

Compound Name2-bromo-4-[(4-fluorophenoxy)methyl]aniline
PubChem CID117220466
Molecular FormulaC13H11BrFNO
Molecular Weight296.14 g/mol
Exact Mass295.00
IUPAC Name2-bromo-4-[(4-fluorophenoxy)methyl]aniline
SMILESNc1ccc(COc2ccc(F)cc2)cc1Br
InChIInChI=1S/C13H11BrFNO/c14-12-7-9(1-6-13(12)16)8-17-11-4-2-10(15)3-5-11/h1-7H,8,16H2
InChIKeyNYOQUQIETVCINT-UHFFFAOYSA-N
XLogP3.75
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.14
LogP ≤ 53.75
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

5-[(4-fluorophenoxy)methyl]-2-methylaniline
CID 117221912
1-bromo-3-[(4-fluorophenoxy)methyl]benzene
CID 60643983
1-bromo-3-fluoro-5-[(4-fluorophenoxy)methyl]benzene
CID 79702949
1-fluoro-4-[[4-[[4-[(4-fluorophenoxy)methyl]phenyl]methyl]phenyl]methoxy]benzene
CID 129203352
[[2-bromo-4-[(4-fluorophenoxy)methyl]phenyl]-difluoromethyl]phosphonic acid
CID 10179796
[4-[(3-amino-4-bromophenyl)methoxy]phenyl]methanol
CID 115557532
4-[(4-fluorophenyl)methoxy]benzenesulfonamide
CID 43342474
4-[(4-fluorophenyl)methoxy]-2-nitroaniline
CID 69306114
2-bromo-5-[(4-tert-butylphenoxy)methyl]aniline
CID 115557439
1-(chloromethyl)-4-[(4-fluorophenyl)methoxy]benzene
CID 22280023
5-[(3-bromo-4-fluorophenoxy)methyl]-2-methoxyaniline
CID 83233823
2-bromo-5-[(4-propan-2-ylphenoxy)methyl]aniline
CID 115557430

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-[(4-fluorophenoxy)methyl]aniline?
The IUPAC name of 2-bromo-4-[(4-fluorophenoxy)methyl]aniline (CID 117220466) is 2-bromo-4-[(4-fluorophenoxy)methyl]aniline.
What is the SMILES notation for 2-bromo-4-[(4-fluorophenoxy)methyl]aniline?
The canonical SMILES for 2-bromo-4-[(4-fluorophenoxy)methyl]aniline is Nc1ccc(COc2ccc(F)cc2)cc1Br.
What is the InChIKey of 2-bromo-4-[(4-fluorophenoxy)methyl]aniline?
The InChIKey is NYOQUQIETVCINT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrFNO/c14-12-7-9(1-6-13(12)16)8-17-11-4-2-10(15)3-5-11/h1-7H,8,16H2.
What are the key properties of 2-bromo-4-[(4-fluorophenoxy)methyl]aniline?
2-bromo-4-[(4-fluorophenoxy)methyl]aniline has a molecular weight of 296.14 g/mol, XLogP of 3.75, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-[(4-fluorophenoxy)methyl]aniline is sourced from PubChem (CID 117220466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).