1-(7-bromo-1-benzothiophen-3-yl)-3,3,3-trifluoro-N-methylpropan-1-amine

C12H11BrF3NS — CID 81142217

IUPAC1-(7-bromo-1-benzothiophen-3-yl)-3,3,3-trifluoro-N-methylpropan-1-amine
SMILESCNC(CC(F)(F)F)c1csc2c(Br)cccc12
InChIInChI=1S/C12H11BrF3NS/c1-17-10(5-12(14,15)16)8-6-18-11-7(8)3-2-4-9(11)13/h2-4,6,10,17H,5H2,1H3
InChIKeyDKZCACYMJDSNNA-UHFFFAOYSA-N
MW338.19 g/mol
LogP4.88
Rot. Bonds3

About 1-(7-bromo-1-benzothiophen-3-yl)-3,3,3-trifluoro-N-methylpropan-1-amine

1-(7-bromo-1-benzothiophen-3-yl)-3,3,3-trifluoro-N-methylpropan-1-amine (PubChem CID 81142217) has the molecular formula C12H11BrF3NS and a molecular weight of 338.19 g/mol. Its IUPAC name is 1-(7-bromo-1-benzothiophen-3-yl)-3,3,3-trifluoro-N-methylpropan-1-amine.

Molecular Properties

Compound Name1-(7-bromo-1-benzothiophen-3-yl)-3,3,3-trifluoro-N-methylpropan-1-amine
PubChem CID81142217
Molecular FormulaC12H11BrF3NS
Molecular Weight338.19 g/mol
Exact Mass336.97
IUPAC Name1-(7-bromo-1-benzothiophen-3-yl)-3,3,3-trifluoro-N-methylpropan-1-amine
SMILESCNC(CC(F)(F)F)c1csc2c(Br)cccc12
InChIInChI=1S/C12H11BrF3NS/c1-17-10(5-12(14,15)16)8-6-18-11-7(8)3-2-4-9(11)13/h2-4,6,10,17H,5H2,1H3
InChIKeyDKZCACYMJDSNNA-UHFFFAOYSA-N
XLogP4.88
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.19
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(7-bromo-1-benzothiophen-3-yl)-2-(2-fluorophenyl)-N-methylethanamine
CID 81133130
1-(7-bromo-1-benzothiophen-3-yl)-N-ethylbutan-1-amine
CID 81142072
7-bromo-3-(1-chloro-2,2,2-trifluoroethyl)-1-benzothiophene
CID 81146675
1-(7-bromo-1-benzothiophen-3-yl)-1-(2-fluoro-3-methylphenyl)-N-methylmethanamine
CID 81480330
1-(7-bromo-1-benzothiophen-3-yl)-1-(3-chloro-2-fluorophenyl)-N-methylmethanamine
CID 81264968
7-bromo-3-(1-bromo-3,5,5-trimethylhexyl)-1-benzothiophene
CID 81146415
1-(7-bromo-1-benzothiophen-3-yl)-1-(4-chloro-2-fluorophenyl)-N-methylmethanamine
CID 81131706
1-(7-bromo-1-benzothiophen-3-yl)-2,2-dimethylbutan-1-ol
CID 81153135
5-amino-5-(7-bromo-1-benzothiophen-3-yl)-3,3-dimethylpentanamide
CID 81141780
1-(7-bromo-1-benzothiophen-3-yl)-1-(3,5-dichlorophenyl)-N-methylmethanamine
CID 81132190
1-(7-bromo-1-benzothiophen-3-yl)-N-ethyl-2,2-dimethylbutan-1-amine
CID 81141920
1-(7-bromo-1-benzothiophen-3-yl)-1-(5-chlorofuran-2-yl)-N-methylmethanamine
CID 106684548

Frequently Asked Questions

What is the IUPAC name of 1-(7-bromo-1-benzothiophen-3-yl)-3,3,3-trifluoro-N-methylpropan-1-amine?
The IUPAC name of 1-(7-bromo-1-benzothiophen-3-yl)-3,3,3-trifluoro-N-methylpropan-1-amine (CID 81142217) is 1-(7-bromo-1-benzothiophen-3-yl)-3,3,3-trifluoro-N-methylpropan-1-amine.
What is the SMILES notation for 1-(7-bromo-1-benzothiophen-3-yl)-3,3,3-trifluoro-N-methylpropan-1-amine?
The canonical SMILES for 1-(7-bromo-1-benzothiophen-3-yl)-3,3,3-trifluoro-N-methylpropan-1-amine is CNC(CC(F)(F)F)c1csc2c(Br)cccc12.
What is the InChIKey of 1-(7-bromo-1-benzothiophen-3-yl)-3,3,3-trifluoro-N-methylpropan-1-amine?
The InChIKey is DKZCACYMJDSNNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrF3NS/c1-17-10(5-12(14,15)16)8-6-18-11-7(8)3-2-4-9(11)13/h2-4,6,10,17H,5H2,1H3.
What are the key properties of 1-(7-bromo-1-benzothiophen-3-yl)-3,3,3-trifluoro-N-methylpropan-1-amine?
1-(7-bromo-1-benzothiophen-3-yl)-3,3,3-trifluoro-N-methylpropan-1-amine has a molecular weight of 338.19 g/mol, XLogP of 4.88, 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)-3,3,3-trifluoro-N-methylpropan-1-amine is sourced from PubChem (CID 81142217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).