1-[3,5-dibromo-4-[(5-fluoro-2-methylphenyl)methoxy]phenyl]-N-methylmethanamine

C16H16Br2FNO — CID 107741857

IUPAC1-[3,5-dibromo-4-[(5-fluoro-2-methylphenyl)methoxy]phenyl]-N-methylmethanamine
SMILESCNCc1cc(Br)c(OCc2cc(F)ccc2C)c(Br)c1
InChIInChI=1S/C16H16Br2FNO/c1-10-3-4-13(19)7-12(10)9-21-16-14(17)5-11(8-20-2)6-15(16)18/h3-7,20H,8-9H2,1-2H3
InChIKeyZJKBMQUUPMOHOW-UHFFFAOYSA-N
MW417.12 g/mol
LogP4.96
Rot. Bonds5

About 1-[3,5-dibromo-4-[(5-fluoro-2-methylphenyl)methoxy]phenyl]-N-methylmethanamine

1-[3,5-dibromo-4-[(5-fluoro-2-methylphenyl)methoxy]phenyl]-N-methylmethanamine (PubChem CID 107741857) has the molecular formula C16H16Br2FNO and a molecular weight of 417.12 g/mol. Its IUPAC name is 1-[3,5-dibromo-4-[(5-fluoro-2-methylphenyl)methoxy]phenyl]-N-methylmethanamine.

Molecular Properties

Compound Name1-[3,5-dibromo-4-[(5-fluoro-2-methylphenyl)methoxy]phenyl]-N-methylmethanamine
PubChem CID107741857
Molecular FormulaC16H16Br2FNO
Molecular Weight417.12 g/mol
Exact Mass414.96
IUPAC Name1-[3,5-dibromo-4-[(5-fluoro-2-methylphenyl)methoxy]phenyl]-N-methylmethanamine
SMILESCNCc1cc(Br)c(OCc2cc(F)ccc2C)c(Br)c1
InChIInChI=1S/C16H16Br2FNO/c1-10-3-4-13(19)7-12(10)9-21-16-14(17)5-11(8-20-2)6-15(16)18/h3-7,20H,8-9H2,1-2H3
InChIKeyZJKBMQUUPMOHOW-UHFFFAOYSA-N
XLogP4.96
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.12
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[3,5-dibromo-4-[(2,5-difluorophenyl)methoxy]phenyl]-N-methylmethanamine
CID 107741643
1,3-dibromo-5-(chloromethyl)-2-[(5-fluoro-2-methylphenyl)methoxy]benzene
CID 107745450
1-[3,5-dibromo-4-[(2-bromophenyl)methoxy]phenyl]-N-methylmethanamine
CID 107741910
1-[3,5-dibromo-4-[(2,6-dimethylphenyl)methoxy]phenyl]-N-methylmethanamine
CID 107741928
1-[3,5-dibromo-4-[(2-chloro-4-methylphenyl)methoxy]phenyl]-N-methylmethanamine
CID 107741724
1-[3-bromo-4-[(4-fluoro-2-methylphenoxy)methyl]phenyl]-N-methylmethanamine
CID 102773941
1-[3,5-dibromo-4-[(2-chlorophenyl)methoxy]phenyl]-N-methylmethanamine
CID 107741801
1-[3,5-dibromo-4-[(3,4-difluorophenyl)methoxy]phenyl]-N-methylmethanamine
CID 107741707
1-(5-fluoro-2-methylphenyl)-N-methylmethanamine
CID 63049128
1-[3,5-dibromo-4-[(3,5-dimethylphenyl)methoxy]phenyl]-N-methylmethanamine
CID 107741740
1-[3-bromo-4-[(2-chloro-4-fluorophenyl)methoxy]phenyl]-N-methylmethanamine
CID 63045148
1-[3,5-difluoro-4-[(2-methylphenyl)methoxy]phenyl]-N-methylmethanamine
CID 79891486

Frequently Asked Questions

What is the IUPAC name of 1-[3,5-dibromo-4-[(5-fluoro-2-methylphenyl)methoxy]phenyl]-N-methylmethanamine?
The IUPAC name of 1-[3,5-dibromo-4-[(5-fluoro-2-methylphenyl)methoxy]phenyl]-N-methylmethanamine (CID 107741857) is 1-[3,5-dibromo-4-[(5-fluoro-2-methylphenyl)methoxy]phenyl]-N-methylmethanamine.
What is the SMILES notation for 1-[3,5-dibromo-4-[(5-fluoro-2-methylphenyl)methoxy]phenyl]-N-methylmethanamine?
The canonical SMILES for 1-[3,5-dibromo-4-[(5-fluoro-2-methylphenyl)methoxy]phenyl]-N-methylmethanamine is CNCc1cc(Br)c(OCc2cc(F)ccc2C)c(Br)c1.
What is the InChIKey of 1-[3,5-dibromo-4-[(5-fluoro-2-methylphenyl)methoxy]phenyl]-N-methylmethanamine?
The InChIKey is ZJKBMQUUPMOHOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16Br2FNO/c1-10-3-4-13(19)7-12(10)9-21-16-14(17)5-11(8-20-2)6-15(16)18/h3-7,20H,8-9H2,1-2H3.
What are the key properties of 1-[3,5-dibromo-4-[(5-fluoro-2-methylphenyl)methoxy]phenyl]-N-methylmethanamine?
1-[3,5-dibromo-4-[(5-fluoro-2-methylphenyl)methoxy]phenyl]-N-methylmethanamine has a molecular weight of 417.12 g/mol, XLogP of 4.96, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3,5-dibromo-4-[(5-fluoro-2-methylphenyl)methoxy]phenyl]-N-methylmethanamine is sourced from PubChem (CID 107741857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).