1-[3,5-dibromo-4-[(3,4-difluorophenyl)methoxy]phenyl]-N-methylmethanamine

C15H13Br2F2NO — CID 107741707

IUPAC1-[3,5-dibromo-4-[(3,4-difluorophenyl)methoxy]phenyl]-N-methylmethanamine
SMILESCNCc1cc(Br)c(OCc2ccc(F)c(F)c2)c(Br)c1
InChIInChI=1S/C15H13Br2F2NO/c1-20-7-10-4-11(16)15(12(17)5-10)21-8-9-2-3-13(18)14(19)6-9/h2-6,20H,7-8H2,1H3
InChIKeyZICURDRHTIEDAI-UHFFFAOYSA-N
MW421.08 g/mol
LogP4.79
Rot. Bonds5

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

1-[3,5-dibromo-4-[(3,4-difluorophenyl)methoxy]phenyl]-N-methylmethanamine (PubChem CID 107741707) has the molecular formula C15H13Br2F2NO and a molecular weight of 421.08 g/mol. Its IUPAC name is 1-[3,5-dibromo-4-[(3,4-difluorophenyl)methoxy]phenyl]-N-methylmethanamine.

Molecular Properties

Compound Name1-[3,5-dibromo-4-[(3,4-difluorophenyl)methoxy]phenyl]-N-methylmethanamine
PubChem CID107741707
Molecular FormulaC15H13Br2F2NO
Molecular Weight421.08 g/mol
Exact Mass418.93
IUPAC Name1-[3,5-dibromo-4-[(3,4-difluorophenyl)methoxy]phenyl]-N-methylmethanamine
SMILESCNCc1cc(Br)c(OCc2ccc(F)c(F)c2)c(Br)c1
InChIInChI=1S/C15H13Br2F2NO/c1-20-7-10-4-11(16)15(12(17)5-10)21-8-9-2-3-13(18)14(19)6-9/h2-6,20H,7-8H2,1H3
InChIKeyZICURDRHTIEDAI-UHFFFAOYSA-N
XLogP4.79
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.08
LogP ≤ 54.79
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-[3,5-dibromo-4-[(3-methylphenyl)methoxy]phenyl]-N-methylmethanamine
CID 107741925
1-[3-chloro-4-[(3,4-difluorophenyl)methoxy]phenyl]-N-methylmethanamine
CID 82918677
1-bromo-5-(bromomethyl)-2-[(3,4-difluorophenyl)methoxy]-3-methoxybenzene
CID 82916368
1-[4-[(3-bromophenyl)methoxy]-3,5-difluorophenyl]-N-methylmethanamine
CID 79891483
1-[3,5-dibromo-4-[(3,5-dimethylphenyl)methoxy]phenyl]-N-methylmethanamine
CID 107741740
3,5-dibromo-4-[(3,4-difluorophenyl)methoxy]benzaldehyde
CID 107738333
1-[3,5-dibromo-4-[(5-fluoro-2-methylphenyl)methoxy]phenyl]-N-methylmethanamine
CID 107741857
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
N-[[3,5-dibromo-4-[(4-chlorophenyl)methoxy]phenyl]methyl]ethanamine
CID 107742064
1-[3,5-difluoro-4-[(4-methoxyphenyl)methoxy]phenyl]-N-methylmethanamine
CID 79881861

Frequently Asked Questions

What is the IUPAC name of 1-[3,5-dibromo-4-[(3,4-difluorophenyl)methoxy]phenyl]-N-methylmethanamine?
The IUPAC name of 1-[3,5-dibromo-4-[(3,4-difluorophenyl)methoxy]phenyl]-N-methylmethanamine (CID 107741707) is 1-[3,5-dibromo-4-[(3,4-difluorophenyl)methoxy]phenyl]-N-methylmethanamine.
What is the SMILES notation for 1-[3,5-dibromo-4-[(3,4-difluorophenyl)methoxy]phenyl]-N-methylmethanamine?
The canonical SMILES for 1-[3,5-dibromo-4-[(3,4-difluorophenyl)methoxy]phenyl]-N-methylmethanamine is CNCc1cc(Br)c(OCc2ccc(F)c(F)c2)c(Br)c1.
What is the InChIKey of 1-[3,5-dibromo-4-[(3,4-difluorophenyl)methoxy]phenyl]-N-methylmethanamine?
The InChIKey is ZICURDRHTIEDAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13Br2F2NO/c1-20-7-10-4-11(16)15(12(17)5-10)21-8-9-2-3-13(18)14(19)6-9/h2-6,20H,7-8H2,1H3.
What are the key properties of 1-[3,5-dibromo-4-[(3,4-difluorophenyl)methoxy]phenyl]-N-methylmethanamine?
1-[3,5-dibromo-4-[(3,4-difluorophenyl)methoxy]phenyl]-N-methylmethanamine has a molecular weight of 421.08 g/mol, XLogP of 4.79, 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-[(3,4-difluorophenyl)methoxy]phenyl]-N-methylmethanamine is sourced from PubChem (CID 107741707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).