1-[3-[(3-bromo-4-fluorophenoxy)methyl]-4-fluorophenyl]-N-methylmethanamine

C15H14BrF2NO — CID 107457922

IUPAC1-[3-[(3-bromo-4-fluorophenoxy)methyl]-4-fluorophenyl]-N-methylmethanamine
SMILESCNCc1ccc(F)c(COc2ccc(F)c(Br)c2)c1
InChIInChI=1S/C15H14BrF2NO/c1-19-8-10-2-4-14(17)11(6-10)9-20-12-3-5-15(18)13(16)7-12/h2-7,19H,8-9H2,1H3
InChIKeyPUALIQJZRXSIKO-UHFFFAOYSA-N
MW342.18 g/mol
LogP4.03
Rot. Bonds5

About 1-[3-[(3-bromo-4-fluorophenoxy)methyl]-4-fluorophenyl]-N-methylmethanamine

1-[3-[(3-bromo-4-fluorophenoxy)methyl]-4-fluorophenyl]-N-methylmethanamine (PubChem CID 107457922) has the molecular formula C15H14BrF2NO and a molecular weight of 342.18 g/mol. Its IUPAC name is 1-[3-[(3-bromo-4-fluorophenoxy)methyl]-4-fluorophenyl]-N-methylmethanamine.

Molecular Properties

Compound Name1-[3-[(3-bromo-4-fluorophenoxy)methyl]-4-fluorophenyl]-N-methylmethanamine
PubChem CID107457922
Molecular FormulaC15H14BrF2NO
Molecular Weight342.18 g/mol
Exact Mass341.02
IUPAC Name1-[3-[(3-bromo-4-fluorophenoxy)methyl]-4-fluorophenyl]-N-methylmethanamine
SMILESCNCc1ccc(F)c(COc2ccc(F)c(Br)c2)c1
InChIInChI=1S/C15H14BrF2NO/c1-19-8-10-2-4-14(17)11(6-10)9-20-12-3-5-15(18)13(16)7-12/h2-7,19H,8-9H2,1H3
InChIKeyPUALIQJZRXSIKO-UHFFFAOYSA-N
XLogP4.03
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.18
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[3-[(3,4-difluorophenoxy)methyl]-4-fluorophenyl]-N-methylmethanamine
CID 107457584
1-[4-fluoro-3-[(4-fluorophenoxy)methyl]phenyl]-N-methylmethanamine
CID 107457393
1-[3-[(4-ethoxyphenoxy)methyl]-4-fluorophenyl]-N-methylmethanamine
CID 107457271
1-[3-[(3-chlorophenoxy)methyl]-4-fluorophenyl]-N-methylmethanamine
CID 107457483
1-[3-[(2-bromo-4-chlorophenoxy)methyl]-4-fluorophenyl]-N-methylmethanamine
CID 107457535
1-[3-[(5-bromo-2-fluorophenoxy)methyl]-4-fluorophenyl]-N-methylmethanamine
CID 107457986
2-bromo-4-[(5-bromo-2-fluorophenyl)methoxy]-1-fluorobenzene
CID 83233544
N-[[3-bromo-4-[(3-bromo-4-fluorophenoxy)methyl]phenyl]methyl]ethanamine
CID 102774021
1-[3-(3-bromo-4-fluorophenoxy)phenyl]-N-methylmethanamine
CID 83234561
1-[2-bromo-5-[(2-fluoro-4-methoxyphenyl)methoxy]phenyl]-N-methylmethanamine
CID 102876103
2-bromo-4-[(4-bromophenyl)methoxy]-1-fluorobenzene
CID 83231614
1-[3-bromo-4-[(3,4-dimethylphenoxy)methyl]phenyl]-N-methylmethanamine
CID 102773000

Frequently Asked Questions

What is the IUPAC name of 1-[3-[(3-bromo-4-fluorophenoxy)methyl]-4-fluorophenyl]-N-methylmethanamine?
The IUPAC name of 1-[3-[(3-bromo-4-fluorophenoxy)methyl]-4-fluorophenyl]-N-methylmethanamine (CID 107457922) is 1-[3-[(3-bromo-4-fluorophenoxy)methyl]-4-fluorophenyl]-N-methylmethanamine.
What is the SMILES notation for 1-[3-[(3-bromo-4-fluorophenoxy)methyl]-4-fluorophenyl]-N-methylmethanamine?
The canonical SMILES for 1-[3-[(3-bromo-4-fluorophenoxy)methyl]-4-fluorophenyl]-N-methylmethanamine is CNCc1ccc(F)c(COc2ccc(F)c(Br)c2)c1.
What is the InChIKey of 1-[3-[(3-bromo-4-fluorophenoxy)methyl]-4-fluorophenyl]-N-methylmethanamine?
The InChIKey is PUALIQJZRXSIKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14BrF2NO/c1-19-8-10-2-4-14(17)11(6-10)9-20-12-3-5-15(18)13(16)7-12/h2-7,19H,8-9H2,1H3.
What are the key properties of 1-[3-[(3-bromo-4-fluorophenoxy)methyl]-4-fluorophenyl]-N-methylmethanamine?
1-[3-[(3-bromo-4-fluorophenoxy)methyl]-4-fluorophenyl]-N-methylmethanamine has a molecular weight of 342.18 g/mol, XLogP of 4.03, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(3-bromo-4-fluorophenoxy)methyl]-4-fluorophenyl]-N-methylmethanamine is sourced from PubChem (CID 107457922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).