3-[(2-bromo-4-fluorophenoxy)methyl]-4-methoxyaniline

C14H13BrFNO2 — CID 43247179

IUPAC3-[(2-bromo-4-fluorophenoxy)methyl]-4-methoxyaniline
SMILESCOc1ccc(N)cc1COc1ccc(F)cc1Br
InChIInChI=1S/C14H13BrFNO2/c1-18-13-5-3-11(17)6-9(13)8-19-14-4-2-10(16)7-12(14)15/h2-7H,8,17H2,1H3
InChIKeyAFBNMVCIGPNEKD-UHFFFAOYSA-N
MW326.17 g/mol
LogP3.76
Rot. Bonds4

About 3-[(2-bromo-4-fluorophenoxy)methyl]-4-methoxyaniline

3-[(2-bromo-4-fluorophenoxy)methyl]-4-methoxyaniline (PubChem CID 43247179) has the molecular formula C14H13BrFNO2 and a molecular weight of 326.17 g/mol. Its IUPAC name is 3-[(2-bromo-4-fluorophenoxy)methyl]-4-methoxyaniline.

Molecular Properties

Compound Name3-[(2-bromo-4-fluorophenoxy)methyl]-4-methoxyaniline
PubChem CID43247179
Molecular FormulaC14H13BrFNO2
Molecular Weight326.17 g/mol
Exact Mass325.01
IUPAC Name3-[(2-bromo-4-fluorophenoxy)methyl]-4-methoxyaniline
SMILESCOc1ccc(N)cc1COc1ccc(F)cc1Br
InChIInChI=1S/C14H13BrFNO2/c1-18-13-5-3-11(17)6-9(13)8-19-14-4-2-10(16)7-12(14)15/h2-7H,8,17H2,1H3
InChIKeyAFBNMVCIGPNEKD-UHFFFAOYSA-N
XLogP3.76
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.17
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[(2-bromophenoxy)methyl]-4-methoxyaniline
CID 43134680
4-bromo-3-[(5-bromo-2-methoxyphenyl)methoxy]aniline
CID 103008574
3-[(5-fluoro-2-methylphenyl)methoxy]-4-methoxyaniline
CID 105369714
[2-[(2-bromo-4-methoxyphenoxy)methyl]-4-fluorophenyl]methanamine
CID 104706865
3-[(4-bromophenoxy)methyl]-4-methoxyaniline
CID 43134652
3-[(2,4-dichlorophenoxy)methyl]-4-methoxyaniline
CID 43247195
4-[(2-bromo-5-fluorophenyl)methoxy]-3-(trifluoromethyl)aniline
CID 63404713
2-[(2-bromo-4-methoxyphenoxy)methyl]-4-fluorobenzonitrile
CID 104704645
2-[(5-bromo-2-methoxyphenyl)methoxy]-1,4-difluorobenzene
CID 63458235
3-[(2,5-difluorophenoxy)methyl]-4-ethoxyaniline
CID 63268978
5-amino-2-[(2-bromo-4-fluorophenyl)methoxy]benzoic acid
CID 43379973
3-methoxy-4-[(2-methoxyphenyl)methoxy]aniline
CID 22112878

Frequently Asked Questions

What is the IUPAC name of 3-[(2-bromo-4-fluorophenoxy)methyl]-4-methoxyaniline?
The IUPAC name of 3-[(2-bromo-4-fluorophenoxy)methyl]-4-methoxyaniline (CID 43247179) is 3-[(2-bromo-4-fluorophenoxy)methyl]-4-methoxyaniline.
What is the SMILES notation for 3-[(2-bromo-4-fluorophenoxy)methyl]-4-methoxyaniline?
The canonical SMILES for 3-[(2-bromo-4-fluorophenoxy)methyl]-4-methoxyaniline is COc1ccc(N)cc1COc1ccc(F)cc1Br.
What is the InChIKey of 3-[(2-bromo-4-fluorophenoxy)methyl]-4-methoxyaniline?
The InChIKey is AFBNMVCIGPNEKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrFNO2/c1-18-13-5-3-11(17)6-9(13)8-19-14-4-2-10(16)7-12(14)15/h2-7H,8,17H2,1H3.
What are the key properties of 3-[(2-bromo-4-fluorophenoxy)methyl]-4-methoxyaniline?
3-[(2-bromo-4-fluorophenoxy)methyl]-4-methoxyaniline has a molecular weight of 326.17 g/mol, XLogP of 3.76, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-bromo-4-fluorophenoxy)methyl]-4-methoxyaniline is sourced from PubChem (CID 43247179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).