1-(2,5-dibromothiophen-3-yl)-1-[3-(difluoromethoxy)phenyl]-N-methylmethanamine

C13H11Br2F2NOS — CID 43486884

IUPAC1-(2,5-dibromothiophen-3-yl)-1-[3-(difluoromethoxy)phenyl]-N-methylmethanamine
SMILESCNC(c1cccc(OC(F)F)c1)c1cc(Br)sc1Br
InChIInChI=1S/C13H11Br2F2NOS/c1-18-11(9-6-10(14)20-12(9)15)7-3-2-4-8(5-7)19-13(16)17/h2-6,11,13,18H,1H3
InChIKeyYCXHZUZRGRDRPU-UHFFFAOYSA-N
MW427.11 g/mol
LogP5.18
Rot. Bonds5

About 1-(2,5-dibromothiophen-3-yl)-1-[3-(difluoromethoxy)phenyl]-N-methylmethanamine

1-(2,5-dibromothiophen-3-yl)-1-[3-(difluoromethoxy)phenyl]-N-methylmethanamine (PubChem CID 43486884) has the molecular formula C13H11Br2F2NOS and a molecular weight of 427.11 g/mol. Its IUPAC name is 1-(2,5-dibromothiophen-3-yl)-1-[3-(difluoromethoxy)phenyl]-N-methylmethanamine.

Molecular Properties

Compound Name1-(2,5-dibromothiophen-3-yl)-1-[3-(difluoromethoxy)phenyl]-N-methylmethanamine
PubChem CID43486884
Molecular FormulaC13H11Br2F2NOS
Molecular Weight427.11 g/mol
Exact Mass424.89
IUPAC Name1-(2,5-dibromothiophen-3-yl)-1-[3-(difluoromethoxy)phenyl]-N-methylmethanamine
SMILESCNC(c1cccc(OC(F)F)c1)c1cc(Br)sc1Br
InChIInChI=1S/C13H11Br2F2NOS/c1-18-11(9-6-10(14)20-12(9)15)7-3-2-4-8(5-7)19-13(16)17/h2-6,11,13,18H,1H3
InChIKeyYCXHZUZRGRDRPU-UHFFFAOYSA-N
XLogP5.18
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.11
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(4-bromo-5-chlorothiophen-2-yl)-1-[3-(difluoromethoxy)phenyl]-N-methylmethanamine
CID 102828345
1-[3-(difluoromethoxy)phenyl]-1-(2,5-difluorophenyl)-N-methylmethanamine
CID 43482866
1-[3-(difluoromethoxy)phenyl]-1-(5-fluoro-2-methylphenyl)-N-methylmethanamine
CID 115851960
1-[3-(difluoromethoxy)phenyl]-1-(4-fluoro-2-methylphenyl)-N-methylmethanamine
CID 115852460
1-(4-chloro-2-fluorophenyl)-1-[3-(difluoromethoxy)phenyl]-N-methylmethanamine
CID 105022622
1-(3-chlorophenyl)-1-[3-(difluoromethoxy)phenyl]-N-methylmethanamine
CID 115811785
1-[3-(difluoromethoxy)phenyl]-1-(3-ethylphenyl)-N-methylmethanamine
CID 105018727
1-(2,5-dibromothiophen-3-yl)-1-(4-fluoro-3-methoxyphenyl)-N-methylmethanamine
CID 81283093
1-(4-cyclopropyloxyphenyl)-1-(2,5-dibromothiophen-3-yl)-N-methylmethanamine
CID 107969275
[(3-cyclopropyloxyphenyl)-(2,5-dibromothiophen-3-yl)methyl]hydrazine
CID 107970651
1-[3-(difluoromethoxy)phenyl]-N-methylpropan-1-amine
CID 114979665
1-(2,5-dibromothiophen-3-yl)-1-(2,3-dimethylphenyl)-N-methylmethanamine
CID 43486963

Frequently Asked Questions

What is the IUPAC name of 1-(2,5-dibromothiophen-3-yl)-1-[3-(difluoromethoxy)phenyl]-N-methylmethanamine?
The IUPAC name of 1-(2,5-dibromothiophen-3-yl)-1-[3-(difluoromethoxy)phenyl]-N-methylmethanamine (CID 43486884) is 1-(2,5-dibromothiophen-3-yl)-1-[3-(difluoromethoxy)phenyl]-N-methylmethanamine.
What is the SMILES notation for 1-(2,5-dibromothiophen-3-yl)-1-[3-(difluoromethoxy)phenyl]-N-methylmethanamine?
The canonical SMILES for 1-(2,5-dibromothiophen-3-yl)-1-[3-(difluoromethoxy)phenyl]-N-methylmethanamine is CNC(c1cccc(OC(F)F)c1)c1cc(Br)sc1Br.
What is the InChIKey of 1-(2,5-dibromothiophen-3-yl)-1-[3-(difluoromethoxy)phenyl]-N-methylmethanamine?
The InChIKey is YCXHZUZRGRDRPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11Br2F2NOS/c1-18-11(9-6-10(14)20-12(9)15)7-3-2-4-8(5-7)19-13(16)17/h2-6,11,13,18H,1H3.
What are the key properties of 1-(2,5-dibromothiophen-3-yl)-1-[3-(difluoromethoxy)phenyl]-N-methylmethanamine?
1-(2,5-dibromothiophen-3-yl)-1-[3-(difluoromethoxy)phenyl]-N-methylmethanamine has a molecular weight of 427.11 g/mol, XLogP of 5.18, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-dibromothiophen-3-yl)-1-[3-(difluoromethoxy)phenyl]-N-methylmethanamine is sourced from PubChem (CID 43486884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).