1-(4-bromo-2-fluorophenyl)-1-(4,5-dibromothiophen-2-yl)-N-methylmethanamine

C12H9Br3FNS — CID 80533162

IUPAC1-(4-bromo-2-fluorophenyl)-1-(4,5-dibromothiophen-2-yl)-N-methylmethanamine
SMILESCNC(c1cc(Br)c(Br)s1)c1ccc(Br)cc1F
InChIInChI=1S/C12H9Br3FNS/c1-17-11(10-5-8(14)12(15)18-10)7-3-2-6(13)4-9(7)16/h2-5,11,17H,1H3
InChIKeyGLEBCQSSRBUZQW-UHFFFAOYSA-N
MW457.99 g/mol
LogP5.48
Rot. Bonds3

About 1-(4-bromo-2-fluorophenyl)-1-(4,5-dibromothiophen-2-yl)-N-methylmethanamine

1-(4-bromo-2-fluorophenyl)-1-(4,5-dibromothiophen-2-yl)-N-methylmethanamine (PubChem CID 80533162) has the molecular formula C12H9Br3FNS and a molecular weight of 457.99 g/mol. Its IUPAC name is 1-(4-bromo-2-fluorophenyl)-1-(4,5-dibromothiophen-2-yl)-N-methylmethanamine.

Molecular Properties

Compound Name1-(4-bromo-2-fluorophenyl)-1-(4,5-dibromothiophen-2-yl)-N-methylmethanamine
PubChem CID80533162
Molecular FormulaC12H9Br3FNS
Molecular Weight457.99 g/mol
Exact Mass454.80
IUPAC Name1-(4-bromo-2-fluorophenyl)-1-(4,5-dibromothiophen-2-yl)-N-methylmethanamine
SMILESCNC(c1cc(Br)c(Br)s1)c1ccc(Br)cc1F
InChIInChI=1S/C12H9Br3FNS/c1-17-11(10-5-8(14)12(15)18-10)7-3-2-6(13)4-9(7)16/h2-5,11,17H,1H3
InChIKeyGLEBCQSSRBUZQW-UHFFFAOYSA-N
XLogP5.48
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.99
LogP ≤ 55.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(4,5-dibromothiophen-2-yl)-1-(2,5-difluoro-4-methylphenyl)-N-methylmethanamine
CID 80536245
1-(4-bromo-5-chloro-2-fluorophenyl)-1-(4,5-dibromothiophen-2-yl)-N-methylmethanamine
CID 105398881
1-(4-bromo-3-chloro-2-fluorophenyl)-1-(4,5-dibromothiophen-2-yl)-N-methylmethanamine
CID 106764942
1-(4-bromo-2-fluorophenyl)-1-(2,5-dibromophenyl)-N-methylmethanamine
CID 43482234
1-(4-bromo-2-fluorophenyl)-1-(5-ethylthiophen-2-yl)-N-methylmethanamine
CID 43480749
1-(2-bromo-6-fluorophenyl)-1-(4,5-dibromothiophen-2-yl)-N-methylmethanamine
CID 114559095
1-(4-bromo-2-fluorophenyl)-1-(2-fluorophenyl)-N-methylmethanamine
CID 114906280
1-(4-bromo-2-fluorophenyl)-1-(4-chloro-2-fluorophenyl)-N-methylmethanamine
CID 114906262
1-(4-bromo-2-fluorophenyl)-1-(3,5-difluorophenyl)-N-methylmethanamine
CID 114906490
1-(4-bromo-2-fluorophenyl)-1-(4-fluorophenyl)-N-methylmethanamine
CID 43481266
1-(4,5-dibromothiophen-2-yl)-1-isoquinolin-4-yl-N-methylmethanamine
CID 115856280
1-(2,4-dibromophenyl)-1-(2,4-difluorophenyl)-N-methylmethanamine
CID 107945698

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-2-fluorophenyl)-1-(4,5-dibromothiophen-2-yl)-N-methylmethanamine?
The IUPAC name of 1-(4-bromo-2-fluorophenyl)-1-(4,5-dibromothiophen-2-yl)-N-methylmethanamine (CID 80533162) is 1-(4-bromo-2-fluorophenyl)-1-(4,5-dibromothiophen-2-yl)-N-methylmethanamine.
What is the SMILES notation for 1-(4-bromo-2-fluorophenyl)-1-(4,5-dibromothiophen-2-yl)-N-methylmethanamine?
The canonical SMILES for 1-(4-bromo-2-fluorophenyl)-1-(4,5-dibromothiophen-2-yl)-N-methylmethanamine is CNC(c1cc(Br)c(Br)s1)c1ccc(Br)cc1F.
What is the InChIKey of 1-(4-bromo-2-fluorophenyl)-1-(4,5-dibromothiophen-2-yl)-N-methylmethanamine?
The InChIKey is GLEBCQSSRBUZQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9Br3FNS/c1-17-11(10-5-8(14)12(15)18-10)7-3-2-6(13)4-9(7)16/h2-5,11,17H,1H3.
What are the key properties of 1-(4-bromo-2-fluorophenyl)-1-(4,5-dibromothiophen-2-yl)-N-methylmethanamine?
1-(4-bromo-2-fluorophenyl)-1-(4,5-dibromothiophen-2-yl)-N-methylmethanamine has a molecular weight of 457.99 g/mol, XLogP of 5.48, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-2-fluorophenyl)-1-(4,5-dibromothiophen-2-yl)-N-methylmethanamine is sourced from PubChem (CID 80533162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).