1-(7-bromo-1-benzothiophen-3-yl)-1-(3,5-dichlorophenyl)-N-methylmethanamine

C16H12BrCl2NS — CID 81132190

IUPAC1-(7-bromo-1-benzothiophen-3-yl)-1-(3,5-dichlorophenyl)-N-methylmethanamine
SMILESCNC(c1cc(Cl)cc(Cl)c1)c1csc2c(Br)cccc12
InChIInChI=1S/C16H12BrCl2NS/c1-20-15(9-5-10(18)7-11(19)6-9)13-8-21-16-12(13)3-2-4-14(16)17/h2-8,15,20H,1H3
InChIKeyARBQLLSVUQKERD-UHFFFAOYSA-N
MW401.16 g/mol
LogP6.28
Rot. Bonds3

About 1-(7-bromo-1-benzothiophen-3-yl)-1-(3,5-dichlorophenyl)-N-methylmethanamine

1-(7-bromo-1-benzothiophen-3-yl)-1-(3,5-dichlorophenyl)-N-methylmethanamine (PubChem CID 81132190) has the molecular formula C16H12BrCl2NS and a molecular weight of 401.16 g/mol. Its IUPAC name is 1-(7-bromo-1-benzothiophen-3-yl)-1-(3,5-dichlorophenyl)-N-methylmethanamine.

Molecular Properties

Compound Name1-(7-bromo-1-benzothiophen-3-yl)-1-(3,5-dichlorophenyl)-N-methylmethanamine
PubChem CID81132190
Molecular FormulaC16H12BrCl2NS
Molecular Weight401.16 g/mol
Exact Mass398.93
IUPAC Name1-(7-bromo-1-benzothiophen-3-yl)-1-(3,5-dichlorophenyl)-N-methylmethanamine
SMILESCNC(c1cc(Cl)cc(Cl)c1)c1csc2c(Br)cccc12
InChIInChI=1S/C16H12BrCl2NS/c1-20-15(9-5-10(18)7-11(19)6-9)13-8-21-16-12(13)3-2-4-14(16)17/h2-8,15,20H,1H3
InChIKeyARBQLLSVUQKERD-UHFFFAOYSA-N
XLogP6.28
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.16
LogP ≤ 56.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(7-bromo-1-benzothiophen-3-yl)-1-(4-chloro-2-fluorophenyl)-N-methylmethanamine
CID 81131706
1-(7-bromo-1-benzothiophen-3-yl)-1-(3-bromo-5-methylphenyl)-N-methylmethanamine
CID 104851379
1-(7-bromo-1-benzothiophen-3-yl)-1-(5-chloro-2-methylphenyl)-N-methylmethanamine
CID 82871496
1-(7-bromo-1-benzothiophen-3-yl)-1-(5-chlorofuran-2-yl)-N-methylmethanamine
CID 106684548
1-(7-bromo-1-benzothiophen-3-yl)-1-(3-chloro-2-fluorophenyl)-N-methylmethanamine
CID 81264968
1-(7-bromo-1-benzothiophen-3-yl)-1-(2-fluoro-3-methylphenyl)-N-methylmethanamine
CID 81480330
(7-bromo-1-benzothiophen-3-yl)-(3-chloro-5-methylphenyl)methanol
CID 81324957
1-(4-bromothiophen-3-yl)-1-(3,5-dichlorophenyl)-N-methylmethanamine
CID 105010884
7-bromo-3-(1-chloroethyl)-1-benzothiophene
CID 81146817
7-bromo-3-[bromo-(2,4-dichlorophenyl)methyl]-1-benzothiophene
CID 81147356
(7-bromo-1-benzothiophen-3-yl)-(3,4,5-trifluorophenyl)methanol
CID 81128771
7-bromo-3-[bromo-(3-chloro-4-methylphenyl)methyl]-1-benzothiophene
CID 81146832

Frequently Asked Questions

What is the IUPAC name of 1-(7-bromo-1-benzothiophen-3-yl)-1-(3,5-dichlorophenyl)-N-methylmethanamine?
The IUPAC name of 1-(7-bromo-1-benzothiophen-3-yl)-1-(3,5-dichlorophenyl)-N-methylmethanamine (CID 81132190) is 1-(7-bromo-1-benzothiophen-3-yl)-1-(3,5-dichlorophenyl)-N-methylmethanamine.
What is the SMILES notation for 1-(7-bromo-1-benzothiophen-3-yl)-1-(3,5-dichlorophenyl)-N-methylmethanamine?
The canonical SMILES for 1-(7-bromo-1-benzothiophen-3-yl)-1-(3,5-dichlorophenyl)-N-methylmethanamine is CNC(c1cc(Cl)cc(Cl)c1)c1csc2c(Br)cccc12.
What is the InChIKey of 1-(7-bromo-1-benzothiophen-3-yl)-1-(3,5-dichlorophenyl)-N-methylmethanamine?
The InChIKey is ARBQLLSVUQKERD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12BrCl2NS/c1-20-15(9-5-10(18)7-11(19)6-9)13-8-21-16-12(13)3-2-4-14(16)17/h2-8,15,20H,1H3.
What are the key properties of 1-(7-bromo-1-benzothiophen-3-yl)-1-(3,5-dichlorophenyl)-N-methylmethanamine?
1-(7-bromo-1-benzothiophen-3-yl)-1-(3,5-dichlorophenyl)-N-methylmethanamine has a molecular weight of 401.16 g/mol, XLogP of 6.28, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(7-bromo-1-benzothiophen-3-yl)-1-(3,5-dichlorophenyl)-N-methylmethanamine is sourced from PubChem (CID 81132190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).