1-[4-bromo-2-[(3-bromo-4-fluorophenyl)methoxy]phenyl]-N-methylethanamine

C16H16Br2FNO — CID 102947327

IUPAC1-[4-bromo-2-[(3-bromo-4-fluorophenyl)methoxy]phenyl]-N-methylethanamine
SMILESCNC(C)c1ccc(Br)cc1OCc1ccc(F)c(Br)c1
InChIInChI=1S/C16H16Br2FNO/c1-10(20-2)13-5-4-12(17)8-16(13)21-9-11-3-6-15(19)14(18)7-11/h3-8,10,20H,9H2,1-2H3
InChIKeyBAYXUXWBWIPFFQ-UHFFFAOYSA-N
MW417.12 g/mol
LogP5.21
Rot. Bonds5

About 1-[4-bromo-2-[(3-bromo-4-fluorophenyl)methoxy]phenyl]-N-methylethanamine

1-[4-bromo-2-[(3-bromo-4-fluorophenyl)methoxy]phenyl]-N-methylethanamine (PubChem CID 102947327) has the molecular formula C16H16Br2FNO and a molecular weight of 417.12 g/mol. Its IUPAC name is 1-[4-bromo-2-[(3-bromo-4-fluorophenyl)methoxy]phenyl]-N-methylethanamine.

Molecular Properties

Compound Name1-[4-bromo-2-[(3-bromo-4-fluorophenyl)methoxy]phenyl]-N-methylethanamine
PubChem CID102947327
Molecular FormulaC16H16Br2FNO
Molecular Weight417.12 g/mol
Exact Mass414.96
IUPAC Name1-[4-bromo-2-[(3-bromo-4-fluorophenyl)methoxy]phenyl]-N-methylethanamine
SMILESCNC(C)c1ccc(Br)cc1OCc1ccc(F)c(Br)c1
InChIInChI=1S/C16H16Br2FNO/c1-10(20-2)13-5-4-12(17)8-16(13)21-9-11-3-6-15(19)14(18)7-11/h3-8,10,20H,9H2,1-2H3
InChIKeyBAYXUXWBWIPFFQ-UHFFFAOYSA-N
XLogP5.21
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.12
LogP ≤ 55.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[4-bromo-2-[(3,4-dimethylphenyl)methoxy]phenyl]-N-methylethanamine
CID 102947591
1-[4-bromo-2-[(2-fluorophenyl)methoxy]phenyl]-N-methylethanamine
CID 82975373
1-[5-bromo-2-[(3-bromo-4-fluorophenyl)methoxy]phenyl]ethanol
CID 63533533
2-bromo-4-[[4-bromo-2-(bromomethyl)phenoxy]methyl]-1-fluorobenzene
CID 63534999
1-[2-[(3-bromo-5-fluorophenyl)methoxy]-4-fluorophenyl]-N-methylethanamine
CID 79698106
1-(4-bromo-2-prop-2-enoxyphenyl)-N-methylethanamine
CID 102947422
1-[2-[(4-chloro-3-fluorophenyl)methoxy]-4-fluorophenyl]-N-methylethanamine
CID 107879395
1-[4-bromo-2-[(5-bromothiophen-2-yl)methoxy]phenyl]-N-methylethanamine
CID 102947360
1-[4-bromo-2-[(5-chlorothiophen-2-yl)methoxy]phenyl]-N-methylethanamine
CID 102947555
1-[4-[(3-bromophenyl)methoxy]-3-fluorophenyl]-N-methylethanamine
CID 82824039
3-[5-bromo-2-[1-(methylamino)ethyl]phenoxy]-N,N-dimethylpropan-1-amine
CID 82976384
1-[4-bromo-2-[2-(dimethylamino)ethoxy]phenyl]-N-methylethanamine
CID 82975510

Frequently Asked Questions

What is the IUPAC name of 1-[4-bromo-2-[(3-bromo-4-fluorophenyl)methoxy]phenyl]-N-methylethanamine?
The IUPAC name of 1-[4-bromo-2-[(3-bromo-4-fluorophenyl)methoxy]phenyl]-N-methylethanamine (CID 102947327) is 1-[4-bromo-2-[(3-bromo-4-fluorophenyl)methoxy]phenyl]-N-methylethanamine.
What is the SMILES notation for 1-[4-bromo-2-[(3-bromo-4-fluorophenyl)methoxy]phenyl]-N-methylethanamine?
The canonical SMILES for 1-[4-bromo-2-[(3-bromo-4-fluorophenyl)methoxy]phenyl]-N-methylethanamine is CNC(C)c1ccc(Br)cc1OCc1ccc(F)c(Br)c1.
What is the InChIKey of 1-[4-bromo-2-[(3-bromo-4-fluorophenyl)methoxy]phenyl]-N-methylethanamine?
The InChIKey is BAYXUXWBWIPFFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16Br2FNO/c1-10(20-2)13-5-4-12(17)8-16(13)21-9-11-3-6-15(19)14(18)7-11/h3-8,10,20H,9H2,1-2H3.
What are the key properties of 1-[4-bromo-2-[(3-bromo-4-fluorophenyl)methoxy]phenyl]-N-methylethanamine?
1-[4-bromo-2-[(3-bromo-4-fluorophenyl)methoxy]phenyl]-N-methylethanamine has a molecular weight of 417.12 g/mol, XLogP of 5.21, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-bromo-2-[(3-bromo-4-fluorophenyl)methoxy]phenyl]-N-methylethanamine is sourced from PubChem (CID 102947327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).