2-[2-[(2-bromo-4-fluorophenoxy)methyl]phenyl]-N-methylethanamine

C16H17BrFNO — CID 115464733

IUPAC2-[2-[(2-bromo-4-fluorophenoxy)methyl]phenyl]-N-methylethanamine
SMILESCNCCc1ccccc1COc1ccc(F)cc1Br
InChIInChI=1S/C16H17BrFNO/c1-19-9-8-12-4-2-3-5-13(12)11-20-16-7-6-14(18)10-15(16)17/h2-7,10,19H,8-9,11H2,1H3
InChIKeyXERPHWUSWBOJOS-UHFFFAOYSA-N
MW338.22 g/mol
LogP3.93
Rot. Bonds6

About 2-[2-[(2-bromo-4-fluorophenoxy)methyl]phenyl]-N-methylethanamine

2-[2-[(2-bromo-4-fluorophenoxy)methyl]phenyl]-N-methylethanamine (PubChem CID 115464733) has the molecular formula C16H17BrFNO and a molecular weight of 338.22 g/mol. Its IUPAC name is 2-[2-[(2-bromo-4-fluorophenoxy)methyl]phenyl]-N-methylethanamine.

Molecular Properties

Compound Name2-[2-[(2-bromo-4-fluorophenoxy)methyl]phenyl]-N-methylethanamine
PubChem CID115464733
Molecular FormulaC16H17BrFNO
Molecular Weight338.22 g/mol
Exact Mass337.05
IUPAC Name2-[2-[(2-bromo-4-fluorophenoxy)methyl]phenyl]-N-methylethanamine
SMILESCNCCc1ccccc1COc1ccc(F)cc1Br
InChIInChI=1S/C16H17BrFNO/c1-19-9-8-12-4-2-3-5-13(12)11-20-16-7-6-14(18)10-15(16)17/h2-7,10,19H,8-9,11H2,1H3
InChIKeyXERPHWUSWBOJOS-UHFFFAOYSA-N
XLogP3.93
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.22
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[2-[(2-bromo-4-chlorophenoxy)methyl]phenyl]-N-methylethanamine
CID 115464894
N-[[2-[(2-bromo-4-fluorophenoxy)methyl]phenyl]methyl]ethanamine
CID 62451825
2-[2-[(2-methoxy-4-methylphenoxy)methyl]phenyl]-N-methylethanamine
CID 115464699
2-[2-[(3-bromophenoxy)methyl]phenyl]-N-methylethanamine
CID 115464862
2-[(2-bromo-4-fluorophenoxy)methyl]benzamide
CID 24710640
2-bromo-4-fluoro-6-[2-(methylamino)ethyl]phenol
CID 83900216
1-[3-bromo-4-[(2-chloro-4-fluorophenyl)methoxy]phenyl]-N-methylmethanamine
CID 63045148
1-[2-[(5-fluoro-2-methoxyphenyl)methoxy]phenyl]-N-methylmethanamine
CID 106484539
2-[2-[(5-fluoro-2-methylphenoxy)methyl]phenyl]ethanamine
CID 102986586
2-[2-[(2-chloro-4-fluorophenoxy)methyl]phenyl]ethanamine
CID 115464688
1-[3-bromo-4-[(2-methoxyphenyl)methoxy]phenyl]-N-methylmethanamine
CID 63045660
1-bromo-4-fluoro-2-[(2-iodophenyl)methoxy]benzene
CID 58564425

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(2-bromo-4-fluorophenoxy)methyl]phenyl]-N-methylethanamine?
The IUPAC name of 2-[2-[(2-bromo-4-fluorophenoxy)methyl]phenyl]-N-methylethanamine (CID 115464733) is 2-[2-[(2-bromo-4-fluorophenoxy)methyl]phenyl]-N-methylethanamine.
What is the SMILES notation for 2-[2-[(2-bromo-4-fluorophenoxy)methyl]phenyl]-N-methylethanamine?
The canonical SMILES for 2-[2-[(2-bromo-4-fluorophenoxy)methyl]phenyl]-N-methylethanamine is CNCCc1ccccc1COc1ccc(F)cc1Br.
What is the InChIKey of 2-[2-[(2-bromo-4-fluorophenoxy)methyl]phenyl]-N-methylethanamine?
The InChIKey is XERPHWUSWBOJOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17BrFNO/c1-19-9-8-12-4-2-3-5-13(12)11-20-16-7-6-14(18)10-15(16)17/h2-7,10,19H,8-9,11H2,1H3.
What are the key properties of 2-[2-[(2-bromo-4-fluorophenoxy)methyl]phenyl]-N-methylethanamine?
2-[2-[(2-bromo-4-fluorophenoxy)methyl]phenyl]-N-methylethanamine has a molecular weight of 338.22 g/mol, XLogP of 3.93, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(2-bromo-4-fluorophenoxy)methyl]phenyl]-N-methylethanamine is sourced from PubChem (CID 115464733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).