2-(2-bromo-5-fluorophenyl)-N-methyl-1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)ethanamine

C17H19BrFNS — CID 115843819

IUPAC2-(2-bromo-5-fluorophenyl)-N-methyl-1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)ethanamine
SMILESCNC(Cc1cc(F)ccc1Br)c1cc2c(s1)CCCC2
InChIInChI=1S/C17H19BrFNS/c1-20-15(9-12-8-13(19)6-7-14(12)18)17-10-11-4-2-3-5-16(11)21-17/h6-8,10,15,20H,2-5,9H2,1H3
InChIKeyJUKATPRJORPSMR-UHFFFAOYSA-N
MW368.32 g/mol
LogP5.03
Rot. Bonds4

About 2-(2-bromo-5-fluorophenyl)-N-methyl-1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)ethanamine

2-(2-bromo-5-fluorophenyl)-N-methyl-1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)ethanamine (PubChem CID 115843819) has the molecular formula C17H19BrFNS and a molecular weight of 368.32 g/mol. Its IUPAC name is 2-(2-bromo-5-fluorophenyl)-N-methyl-1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)ethanamine.

Molecular Properties

Compound Name2-(2-bromo-5-fluorophenyl)-N-methyl-1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)ethanamine
PubChem CID115843819
Molecular FormulaC17H19BrFNS
Molecular Weight368.32 g/mol
Exact Mass367.04
IUPAC Name2-(2-bromo-5-fluorophenyl)-N-methyl-1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)ethanamine
SMILESCNC(Cc1cc(F)ccc1Br)c1cc2c(s1)CCCC2
InChIInChI=1S/C17H19BrFNS/c1-20-15(9-12-8-13(19)6-7-14(12)18)17-10-11-4-2-3-5-16(11)21-17/h6-8,10,15,20H,2-5,9H2,1H3
InChIKeyJUKATPRJORPSMR-UHFFFAOYSA-N
XLogP5.03
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.32
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 2-(2-bromo-5-fluorophenyl)-N-methyl-1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)ethanamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(3-bromothiophen-2-yl)-1-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-N-methylethanamine
CID 115848748
2-(3-bromothiophen-2-yl)-N-methyl-1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)ethanamine
CID 115849173
1-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-2-(2,3-dihydro-1H-inden-5-yl)-N-methylethanamine
CID 115864830
1-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-N-ethyl-2-(5-fluoro-2-methylphenyl)ethanamine
CID 105377291
2-(2-bromo-5-fluorophenyl)-1-(3,5-dibromophenyl)-N-methylethanamine
CID 107974495
[1-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-2-(2-fluoro-3-methoxyphenyl)ethyl]hydrazine
CID 105334246
2-(2-bromo-5-fluorophenyl)-1-(1,3-dihydro-2-benzofuran-5-yl)-N-methylethanamine
CID 115843631
2-(furan-3-yl)-N-methyl-1-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)ethanamine
CID 105030057
1-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-2-(5-ethyl-2-pyridinyl)-N-methylethanamine
CID 105014417
1-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-2-(4-fluoro-2-methylphenyl)ethanamine
CID 105050976
1-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-N-methyl-2-(1,3-thiazol-2-yl)ethanamine
CID 105014840
N-methyl-2-(5-methyl-2-pyridinyl)-1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)ethanamine
CID 66447123

Frequently Asked Questions

What is the IUPAC name of 2-(2-bromo-5-fluorophenyl)-N-methyl-1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)ethanamine?
The IUPAC name of 2-(2-bromo-5-fluorophenyl)-N-methyl-1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)ethanamine (CID 115843819) is 2-(2-bromo-5-fluorophenyl)-N-methyl-1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)ethanamine.
What is the SMILES notation for 2-(2-bromo-5-fluorophenyl)-N-methyl-1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)ethanamine?
The canonical SMILES for 2-(2-bromo-5-fluorophenyl)-N-methyl-1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)ethanamine is CNC(Cc1cc(F)ccc1Br)c1cc2c(s1)CCCC2.
What is the InChIKey of 2-(2-bromo-5-fluorophenyl)-N-methyl-1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)ethanamine?
The InChIKey is JUKATPRJORPSMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19BrFNS/c1-20-15(9-12-8-13(19)6-7-14(12)18)17-10-11-4-2-3-5-16(11)21-17/h6-8,10,15,20H,2-5,9H2,1H3.
What are the key properties of 2-(2-bromo-5-fluorophenyl)-N-methyl-1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)ethanamine?
2-(2-bromo-5-fluorophenyl)-N-methyl-1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)ethanamine has a molecular weight of 368.32 g/mol, XLogP of 5.03, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromo-5-fluorophenyl)-N-methyl-1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)ethanamine is sourced from PubChem (CID 115843819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).