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

C15H13Br2F2NO — CID 107741643

IUPAC1-[3,5-dibromo-4-[(2,5-difluorophenyl)methoxy]phenyl]-N-methylmethanamine
SMILESCNCc1cc(Br)c(OCc2cc(F)ccc2F)c(Br)c1
InChIInChI=1S/C15H13Br2F2NO/c1-20-7-9-4-12(16)15(13(17)5-9)21-8-10-6-11(18)2-3-14(10)19/h2-6,20H,7-8H2,1H3
InChIKeyGBQUXYXSYQQIHX-UHFFFAOYSA-N
MW421.08 g/mol
LogP4.79
Rot. Bonds5

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

1-[3,5-dibromo-4-[(2,5-difluorophenyl)methoxy]phenyl]-N-methylmethanamine (PubChem CID 107741643) has the molecular formula C15H13Br2F2NO and a molecular weight of 421.08 g/mol. Its IUPAC name is 1-[3,5-dibromo-4-[(2,5-difluorophenyl)methoxy]phenyl]-N-methylmethanamine.

Molecular Properties

Compound Name1-[3,5-dibromo-4-[(2,5-difluorophenyl)methoxy]phenyl]-N-methylmethanamine
PubChem CID107741643
Molecular FormulaC15H13Br2F2NO
Molecular Weight421.08 g/mol
Exact Mass418.93
IUPAC Name1-[3,5-dibromo-4-[(2,5-difluorophenyl)methoxy]phenyl]-N-methylmethanamine
SMILESCNCc1cc(Br)c(OCc2cc(F)ccc2F)c(Br)c1
InChIInChI=1S/C15H13Br2F2NO/c1-20-7-9-4-12(16)15(13(17)5-9)21-8-10-6-11(18)2-3-14(10)19/h2-6,20H,7-8H2,1H3
InChIKeyGBQUXYXSYQQIHX-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-[(5-fluoro-2-methylphenyl)methoxy]phenyl]-N-methylmethanamine
CID 107741857
1-[3,5-dibromo-4-[(3,4-difluorophenyl)methoxy]phenyl]-N-methylmethanamine
CID 107741707
1-[3,5-dibromo-4-[(2-bromophenyl)methoxy]phenyl]-N-methylmethanamine
CID 107741910
1-[3,5-dibromo-4-[(2-chlorophenyl)methoxy]phenyl]-N-methylmethanamine
CID 107741801
5-(bromomethyl)-2-[(2,5-difluorophenyl)methoxy]-1,3-dimethylbenzene
CID 63535162
1-[3-[(2-bromo-4-chlorophenoxy)methyl]-4-fluorophenyl]-N-methylmethanamine
CID 107457535
1-[4-fluoro-3-[(4-fluorophenoxy)methyl]phenyl]-N-methylmethanamine
CID 107457393
1-[3-[(3-bromo-4-fluorophenoxy)methyl]-4-fluorophenyl]-N-methylmethanamine
CID 107457922
1-[3,5-dibromo-4-[(2-chloro-4-methylphenyl)methoxy]phenyl]-N-methylmethanamine
CID 107741724
1-[3-bromo-4-[(2-chloro-4-fluorophenyl)methoxy]phenyl]-N-methylmethanamine
CID 63045148
1,3-dibromo-2-[(5-chloro-2-fluorophenyl)methoxy]-5-(chloromethyl)benzene
CID 107745268
1,3-dibromo-5-(chloromethyl)-2-[(5-fluoro-2-methylphenyl)methoxy]benzene
CID 107745450

Frequently Asked Questions

What is the IUPAC name of 1-[3,5-dibromo-4-[(2,5-difluorophenyl)methoxy]phenyl]-N-methylmethanamine?
The IUPAC name of 1-[3,5-dibromo-4-[(2,5-difluorophenyl)methoxy]phenyl]-N-methylmethanamine (CID 107741643) is 1-[3,5-dibromo-4-[(2,5-difluorophenyl)methoxy]phenyl]-N-methylmethanamine.
What is the SMILES notation for 1-[3,5-dibromo-4-[(2,5-difluorophenyl)methoxy]phenyl]-N-methylmethanamine?
The canonical SMILES for 1-[3,5-dibromo-4-[(2,5-difluorophenyl)methoxy]phenyl]-N-methylmethanamine is CNCc1cc(Br)c(OCc2cc(F)ccc2F)c(Br)c1.
What is the InChIKey of 1-[3,5-dibromo-4-[(2,5-difluorophenyl)methoxy]phenyl]-N-methylmethanamine?
The InChIKey is GBQUXYXSYQQIHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13Br2F2NO/c1-20-7-9-4-12(16)15(13(17)5-9)21-8-10-6-11(18)2-3-14(10)19/h2-6,20H,7-8H2,1H3.
What are the key properties of 1-[3,5-dibromo-4-[(2,5-difluorophenyl)methoxy]phenyl]-N-methylmethanamine?
1-[3,5-dibromo-4-[(2,5-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-[(2,5-difluorophenyl)methoxy]phenyl]-N-methylmethanamine is sourced from PubChem (CID 107741643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).