3-[(3-bromo-5-fluorophenyl)methoxy]-4-methylaniline

C14H13BrFNO — CID 79704583

IUPAC3-[(3-bromo-5-fluorophenyl)methoxy]-4-methylaniline
SMILESCc1ccc(N)cc1OCc1cc(F)cc(Br)c1
InChIInChI=1S/C14H13BrFNO/c1-9-2-3-13(17)7-14(9)18-8-10-4-11(15)6-12(16)5-10/h2-7H,8,17H2,1H3
InChIKeyDCARDEBSLIBRQH-UHFFFAOYSA-N
MW310.17 g/mol
LogP4.06
Rot. Bonds3

About 3-[(3-bromo-5-fluorophenyl)methoxy]-4-methylaniline

3-[(3-bromo-5-fluorophenyl)methoxy]-4-methylaniline (PubChem CID 79704583) has the molecular formula C14H13BrFNO and a molecular weight of 310.17 g/mol. Its IUPAC name is 3-[(3-bromo-5-fluorophenyl)methoxy]-4-methylaniline.

Molecular Properties

Compound Name3-[(3-bromo-5-fluorophenyl)methoxy]-4-methylaniline
PubChem CID79704583
Molecular FormulaC14H13BrFNO
Molecular Weight310.17 g/mol
Exact Mass309.02
IUPAC Name3-[(3-bromo-5-fluorophenyl)methoxy]-4-methylaniline
SMILESCc1ccc(N)cc1OCc1cc(F)cc(Br)c1
InChIInChI=1S/C14H13BrFNO/c1-9-2-3-13(17)7-14(9)18-8-10-4-11(15)6-12(16)5-10/h2-7H,8,17H2,1H3
InChIKeyDCARDEBSLIBRQH-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'}

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Related Compounds

4-[(3-bromo-5-fluorophenyl)methoxy]-3-chloroaniline
CID 79705494
4-[(3-bromo-5-fluorophenyl)methoxy]-3,5-dimethylaniline
CID 79704433
[3-[(5-bromo-2-methylphenoxy)methyl]-5-fluorophenyl]methanamine
CID 107283553
4-[(3-bromo-5-fluorophenyl)methoxy]-3-prop-2-enylaniline
CID 79705061
5-amino-2-[(3-bromo-5-fluorophenyl)methoxy]benzamide
CID 106956179
(3-bromo-5-fluorophenyl)methyl 5-amino-2-methylbenzoate
CID 79708511
4-[(3,5-difluorophenyl)methoxy]-3-methoxyaniline
CID 105402158
2-[(3-bromo-5-fluorophenyl)methoxy]-4-chloroaniline
CID 79703808
4-bromo-2-[(3-fluorophenyl)methoxy]-1-methylbenzene
CID 107284187
1-[3-bromo-4-[(3-bromo-5-fluorophenyl)methoxy]phenyl]-N-methylmethanamine
CID 79704143
[2-[(3-bromo-5-fluorophenyl)methoxy]-5-methylphenyl]methanol
CID 79706071
[3-[(3-bromo-5-fluorophenyl)methoxy]-4-methoxyphenyl]methanamine
CID 79705064

Frequently Asked Questions

What is the IUPAC name of 3-[(3-bromo-5-fluorophenyl)methoxy]-4-methylaniline?
The IUPAC name of 3-[(3-bromo-5-fluorophenyl)methoxy]-4-methylaniline (CID 79704583) is 3-[(3-bromo-5-fluorophenyl)methoxy]-4-methylaniline.
What is the SMILES notation for 3-[(3-bromo-5-fluorophenyl)methoxy]-4-methylaniline?
The canonical SMILES for 3-[(3-bromo-5-fluorophenyl)methoxy]-4-methylaniline is Cc1ccc(N)cc1OCc1cc(F)cc(Br)c1.
What is the InChIKey of 3-[(3-bromo-5-fluorophenyl)methoxy]-4-methylaniline?
The InChIKey is DCARDEBSLIBRQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrFNO/c1-9-2-3-13(17)7-14(9)18-8-10-4-11(15)6-12(16)5-10/h2-7H,8,17H2,1H3.
What are the key properties of 3-[(3-bromo-5-fluorophenyl)methoxy]-4-methylaniline?
3-[(3-bromo-5-fluorophenyl)methoxy]-4-methylaniline 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-[(3-bromo-5-fluorophenyl)methoxy]-4-methylaniline is sourced from PubChem (CID 79704583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).