2-[4-[(5-bromo-2,3-difluorophenoxy)methyl]phenyl]-N-methylethanamine

C16H16BrF2NO — CID 107101528

IUPAC2-[4-[(5-bromo-2,3-difluorophenoxy)methyl]phenyl]-N-methylethanamine
SMILESCNCCc1ccc(COc2cc(Br)cc(F)c2F)cc1
InChIInChI=1S/C16H16BrF2NO/c1-20-7-6-11-2-4-12(5-3-11)10-21-15-9-13(17)8-14(18)16(15)19/h2-5,8-9,20H,6-7,10H2,1H3
InChIKeyZDWUHPMRUCSQRB-UHFFFAOYSA-N
MW356.21 g/mol
LogP4.07
Rot. Bonds6

About 2-[4-[(5-bromo-2,3-difluorophenoxy)methyl]phenyl]-N-methylethanamine

2-[4-[(5-bromo-2,3-difluorophenoxy)methyl]phenyl]-N-methylethanamine (PubChem CID 107101528) has the molecular formula C16H16BrF2NO and a molecular weight of 356.21 g/mol. Its IUPAC name is 2-[4-[(5-bromo-2,3-difluorophenoxy)methyl]phenyl]-N-methylethanamine.

Molecular Properties

Compound Name2-[4-[(5-bromo-2,3-difluorophenoxy)methyl]phenyl]-N-methylethanamine
PubChem CID107101528
Molecular FormulaC16H16BrF2NO
Molecular Weight356.21 g/mol
Exact Mass355.04
IUPAC Name2-[4-[(5-bromo-2,3-difluorophenoxy)methyl]phenyl]-N-methylethanamine
SMILESCNCCc1ccc(COc2cc(Br)cc(F)c2F)cc1
InChIInChI=1S/C16H16BrF2NO/c1-20-7-6-11-2-4-12(5-3-11)10-21-15-9-13(17)8-14(18)16(15)19/h2-5,8-9,20H,6-7,10H2,1H3
InChIKeyZDWUHPMRUCSQRB-UHFFFAOYSA-N
XLogP4.07
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.21
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

5-bromo-1-[(3,4-dimethoxyphenyl)methoxy]-2,3-difluorobenzene
CID 107098957
2-[4-[(5-bromo-2-fluorophenoxy)methyl]phenyl]-N-ethylethanamine
CID 105351352
[5-[(5-bromo-2,3-difluorophenoxy)methyl]-2-fluorophenyl]methanamine
CID 107879103
5-bromo-1-[(2,5-dimethylphenyl)methoxy]-2,3-difluorobenzene
CID 107098576
2-[4-[(4-chlorophenoxy)methyl]phenyl]-N-methylethanamine
CID 105350569
1-bromo-3-[(5-bromo-2,3-difluorophenoxy)methyl]-2,4-difluorobenzene
CID 106264121
1-[4-[(5-bromo-2-methylphenoxy)methyl]phenyl]-N-methylmethanamine
CID 107285914
5-[(5-bromo-2,3-difluorophenoxy)methyl]-2-nitroaniline
CID 107100997
5-bromo-1-[(4-chloro-2-fluorophenyl)methoxy]-2,3-difluorobenzene
CID 107098658
4-bromo-2-fluoro-1-[(4-methylphenyl)methoxy]benzene
CID 146003862
N-methyl-2-[4-[(4-methylsulfanylphenoxy)methyl]phenyl]ethanamine
CID 105350936
2-[4-(5-bromo-2,3-difluorophenoxy)-3-methylphenyl]ethanamine
CID 107102003

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(5-bromo-2,3-difluorophenoxy)methyl]phenyl]-N-methylethanamine?
The IUPAC name of 2-[4-[(5-bromo-2,3-difluorophenoxy)methyl]phenyl]-N-methylethanamine (CID 107101528) is 2-[4-[(5-bromo-2,3-difluorophenoxy)methyl]phenyl]-N-methylethanamine.
What is the SMILES notation for 2-[4-[(5-bromo-2,3-difluorophenoxy)methyl]phenyl]-N-methylethanamine?
The canonical SMILES for 2-[4-[(5-bromo-2,3-difluorophenoxy)methyl]phenyl]-N-methylethanamine is CNCCc1ccc(COc2cc(Br)cc(F)c2F)cc1.
What is the InChIKey of 2-[4-[(5-bromo-2,3-difluorophenoxy)methyl]phenyl]-N-methylethanamine?
The InChIKey is ZDWUHPMRUCSQRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrF2NO/c1-20-7-6-11-2-4-12(5-3-11)10-21-15-9-13(17)8-14(18)16(15)19/h2-5,8-9,20H,6-7,10H2,1H3.
What are the key properties of 2-[4-[(5-bromo-2,3-difluorophenoxy)methyl]phenyl]-N-methylethanamine?
2-[4-[(5-bromo-2,3-difluorophenoxy)methyl]phenyl]-N-methylethanamine has a molecular weight of 356.21 g/mol, XLogP of 4.07, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(5-bromo-2,3-difluorophenoxy)methyl]phenyl]-N-methylethanamine is sourced from PubChem (CID 107101528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).