1-[3-bromo-4-[(4-fluoro-2-methylphenoxy)methyl]phenyl]-N-methylmethanamine

C16H17BrFNO — CID 102773941

IUPAC1-[3-bromo-4-[(4-fluoro-2-methylphenoxy)methyl]phenyl]-N-methylmethanamine
SMILESCNCc1ccc(COc2ccc(F)cc2C)c(Br)c1
InChIInChI=1S/C16H17BrFNO/c1-11-7-14(18)5-6-16(11)20-10-13-4-3-12(9-19-2)8-15(13)17/h3-8,19H,9-10H2,1-2H3
InChIKeyZGLUDOGLPALOTN-UHFFFAOYSA-N
MW338.22 g/mol
LogP4.20
Rot. Bonds5

About 1-[3-bromo-4-[(4-fluoro-2-methylphenoxy)methyl]phenyl]-N-methylmethanamine

1-[3-bromo-4-[(4-fluoro-2-methylphenoxy)methyl]phenyl]-N-methylmethanamine (PubChem CID 102773941) has the molecular formula C16H17BrFNO and a molecular weight of 338.22 g/mol. Its IUPAC name is 1-[3-bromo-4-[(4-fluoro-2-methylphenoxy)methyl]phenyl]-N-methylmethanamine.

Molecular Properties

Compound Name1-[3-bromo-4-[(4-fluoro-2-methylphenoxy)methyl]phenyl]-N-methylmethanamine
PubChem CID102773941
Molecular FormulaC16H17BrFNO
Molecular Weight338.22 g/mol
Exact Mass337.05
IUPAC Name1-[3-bromo-4-[(4-fluoro-2-methylphenoxy)methyl]phenyl]-N-methylmethanamine
SMILESCNCc1ccc(COc2ccc(F)cc2C)c(Br)c1
InChIInChI=1S/C16H17BrFNO/c1-11-7-14(18)5-6-16(11)20-10-13-4-3-12(9-19-2)8-15(13)17/h3-8,19H,9-10H2,1-2H3
InChIKeyZGLUDOGLPALOTN-UHFFFAOYSA-N
XLogP4.20
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.22
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[3-bromo-4-[(2-chloro-4-fluorophenyl)methoxy]phenyl]-N-methylmethanamine
CID 63045148
1-[3-bromo-4-[(2-fluorophenoxy)methyl]phenyl]-N-methylmethanamine
CID 102772944
1-[3-bromo-4-[(2,3-dimethylphenoxy)methyl]phenyl]-N-methylmethanamine
CID 102772902
1-[3-[(5-fluoro-2-methylphenoxy)methyl]-4-methoxyphenyl]-N-methylmethanamine
CID 102981053
1-[3-bromo-4-[(3,4-dimethylphenoxy)methyl]phenyl]-N-methylmethanamine
CID 102773000
1-[3,5-dibromo-4-[(5-fluoro-2-methylphenyl)methoxy]phenyl]-N-methylmethanamine
CID 107741857
1-[3-(4-fluoro-2-methylphenoxy)-4-methylphenyl]-N-methylmethanamine
CID 105407476
4-[(2-bromo-4-fluorophenyl)methoxy]-3-methylbenzoic acid
CID 107673708
1-[3-bromo-4-[(2-methoxyphenyl)methoxy]phenyl]-N-methylmethanamine
CID 63045660
1-[3-bromo-4-[(3-bromo-5-fluorophenyl)methoxy]phenyl]-N-methylmethanamine
CID 79704143
[3-bromo-4-[(4-bromo-2-methylphenoxy)methyl]phenyl]methanamine
CID 102773542
1-[3-[(2-bromo-4-chlorophenoxy)methyl]-4-fluorophenyl]-N-methylmethanamine
CID 107457535

Frequently Asked Questions

What is the IUPAC name of 1-[3-bromo-4-[(4-fluoro-2-methylphenoxy)methyl]phenyl]-N-methylmethanamine?
The IUPAC name of 1-[3-bromo-4-[(4-fluoro-2-methylphenoxy)methyl]phenyl]-N-methylmethanamine (CID 102773941) is 1-[3-bromo-4-[(4-fluoro-2-methylphenoxy)methyl]phenyl]-N-methylmethanamine.
What is the SMILES notation for 1-[3-bromo-4-[(4-fluoro-2-methylphenoxy)methyl]phenyl]-N-methylmethanamine?
The canonical SMILES for 1-[3-bromo-4-[(4-fluoro-2-methylphenoxy)methyl]phenyl]-N-methylmethanamine is CNCc1ccc(COc2ccc(F)cc2C)c(Br)c1.
What is the InChIKey of 1-[3-bromo-4-[(4-fluoro-2-methylphenoxy)methyl]phenyl]-N-methylmethanamine?
The InChIKey is ZGLUDOGLPALOTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17BrFNO/c1-11-7-14(18)5-6-16(11)20-10-13-4-3-12(9-19-2)8-15(13)17/h3-8,19H,9-10H2,1-2H3.
What are the key properties of 1-[3-bromo-4-[(4-fluoro-2-methylphenoxy)methyl]phenyl]-N-methylmethanamine?
1-[3-bromo-4-[(4-fluoro-2-methylphenoxy)methyl]phenyl]-N-methylmethanamine has a molecular weight of 338.22 g/mol, XLogP of 4.20, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-bromo-4-[(4-fluoro-2-methylphenoxy)methyl]phenyl]-N-methylmethanamine is sourced from PubChem (CID 102773941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).