1-(2,5-dibromothiophen-3-yl)-1-(4-fluoro-3-methoxyphenyl)-N-methylmethanamine

C13H12Br2FNOS — CID 81283093

IUPAC1-(2,5-dibromothiophen-3-yl)-1-(4-fluoro-3-methoxyphenyl)-N-methylmethanamine
SMILESCNC(c1ccc(F)c(OC)c1)c1cc(Br)sc1Br
InChIInChI=1S/C13H12Br2FNOS/c1-17-12(8-6-11(14)19-13(8)15)7-3-4-9(16)10(5-7)18-2/h3-6,12,17H,1-2H3
InChIKeyXACWFUPGVKKHJI-UHFFFAOYSA-N
MW409.12 g/mol
LogP4.73
Rot. Bonds4

About 1-(2,5-dibromothiophen-3-yl)-1-(4-fluoro-3-methoxyphenyl)-N-methylmethanamine

1-(2,5-dibromothiophen-3-yl)-1-(4-fluoro-3-methoxyphenyl)-N-methylmethanamine (PubChem CID 81283093) has the molecular formula C13H12Br2FNOS and a molecular weight of 409.12 g/mol. Its IUPAC name is 1-(2,5-dibromothiophen-3-yl)-1-(4-fluoro-3-methoxyphenyl)-N-methylmethanamine.

Molecular Properties

Compound Name1-(2,5-dibromothiophen-3-yl)-1-(4-fluoro-3-methoxyphenyl)-N-methylmethanamine
PubChem CID81283093
Molecular FormulaC13H12Br2FNOS
Molecular Weight409.12 g/mol
Exact Mass406.90
IUPAC Name1-(2,5-dibromothiophen-3-yl)-1-(4-fluoro-3-methoxyphenyl)-N-methylmethanamine
SMILESCNC(c1ccc(F)c(OC)c1)c1cc(Br)sc1Br
InChIInChI=1S/C13H12Br2FNOS/c1-17-12(8-6-11(14)19-13(8)15)7-3-4-9(16)10(5-7)18-2/h3-6,12,17H,1-2H3
InChIKeyXACWFUPGVKKHJI-UHFFFAOYSA-N
XLogP4.73
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.12
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(5-chloro-2-methoxyphenyl)-1-(4-fluoro-3-methoxyphenyl)-N-methylmethanamine
CID 104545899
1-(3-fluoro-4-methoxyphenyl)-1-(4-fluoro-3-methoxyphenyl)-N-methylmethanamine
CID 81288273
1-(4-fluoro-3-methoxyphenyl)-1-(4-fluorophenyl)-N-methylmethanamine
CID 81282943
1-(2,5-dibromothiophen-3-yl)-1-(2,5-dichloro-4-methoxyphenyl)-N-methylmethanamine
CID 107961280
1-(2-fluoro-4-methoxyphenyl)-1-(4-fluoro-3-methoxyphenyl)-N-methylmethanamine
CID 81288450
1-(4-fluoro-3-methoxyphenyl)-N-methyl-1-(4-methylphenyl)methanamine
CID 81283237
1-(3,4-dimethylphenyl)-1-(4-fluoro-3-methoxyphenyl)-N-methylmethanamine
CID 81283805
1-(4-fluoro-3-methoxyphenyl)-N-methyl-1-phenylmethanamine
CID 81283092
1-(4-fluoro-3-methoxyphenyl)-1-(4-fluoro-3-methylphenyl)-N-methylmethanamine
CID 81283311
1-(2,5-dibromothiophen-3-yl)-N-methyl-1-(2,4,5-trifluorophenyl)methanamine
CID 107961434
1-(5-bromo-2-fluorophenyl)-1-(3-methoxy-4-methylphenyl)-N-methylmethanamine
CID 105011823
N-[(2,5-dibromothiophen-3-yl)-(3,4-difluorophenyl)methyl]ethanamine
CID 43493210

Frequently Asked Questions

What is the IUPAC name of 1-(2,5-dibromothiophen-3-yl)-1-(4-fluoro-3-methoxyphenyl)-N-methylmethanamine?
The IUPAC name of 1-(2,5-dibromothiophen-3-yl)-1-(4-fluoro-3-methoxyphenyl)-N-methylmethanamine (CID 81283093) is 1-(2,5-dibromothiophen-3-yl)-1-(4-fluoro-3-methoxyphenyl)-N-methylmethanamine.
What is the SMILES notation for 1-(2,5-dibromothiophen-3-yl)-1-(4-fluoro-3-methoxyphenyl)-N-methylmethanamine?
The canonical SMILES for 1-(2,5-dibromothiophen-3-yl)-1-(4-fluoro-3-methoxyphenyl)-N-methylmethanamine is CNC(c1ccc(F)c(OC)c1)c1cc(Br)sc1Br.
What is the InChIKey of 1-(2,5-dibromothiophen-3-yl)-1-(4-fluoro-3-methoxyphenyl)-N-methylmethanamine?
The InChIKey is XACWFUPGVKKHJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12Br2FNOS/c1-17-12(8-6-11(14)19-13(8)15)7-3-4-9(16)10(5-7)18-2/h3-6,12,17H,1-2H3.
What are the key properties of 1-(2,5-dibromothiophen-3-yl)-1-(4-fluoro-3-methoxyphenyl)-N-methylmethanamine?
1-(2,5-dibromothiophen-3-yl)-1-(4-fluoro-3-methoxyphenyl)-N-methylmethanamine has a molecular weight of 409.12 g/mol, XLogP of 4.73, 4 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-(4-fluoro-3-methoxyphenyl)-N-methylmethanamine is sourced from PubChem (CID 81283093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).