2-bromo-N-(4,4,4-trifluorobutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine

C12H15BrF3NS — CID 114130190

IUPAC2-bromo-N-(4,4,4-trifluorobutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
SMILESCC(CC(F)(F)F)NC1CCCc2sc(Br)cc21
InChIInChI=1S/C12H15BrF3NS/c1-7(6-12(14,15)16)17-9-3-2-4-10-8(9)5-11(13)18-10/h5,7,9,17H,2-4,6H2,1H3
InChIKeyKQEYOGAFRZOAAL-UHFFFAOYSA-N
MW342.22 g/mol
LogP4.82
Rot. Bonds3

About 2-bromo-N-(4,4,4-trifluorobutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine

2-bromo-N-(4,4,4-trifluorobutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine (PubChem CID 114130190) has the molecular formula C12H15BrF3NS and a molecular weight of 342.22 g/mol. Its IUPAC name is 2-bromo-N-(4,4,4-trifluorobutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine.

Molecular Properties

Compound Name2-bromo-N-(4,4,4-trifluorobutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
PubChem CID114130190
Molecular FormulaC12H15BrF3NS
Molecular Weight342.22 g/mol
Exact Mass341.01
IUPAC Name2-bromo-N-(4,4,4-trifluorobutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
SMILESCC(CC(F)(F)F)NC1CCCc2sc(Br)cc21
InChIInChI=1S/C12H15BrF3NS/c1-7(6-12(14,15)16)17-9-3-2-4-10-8(9)5-11(13)18-10/h5,7,9,17H,2-4,6H2,1H3
InChIKeyKQEYOGAFRZOAAL-UHFFFAOYSA-N
XLogP4.82
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.22
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 2-bromo-N-(4,4,4-trifluorobutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine with MolForge

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Related Compounds

2-Bromo-6-methyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridine
CID 44447170
2-Bromo-6-(trifluoromethyl)-4,5,6,7-tetrahydrothieno[3,2-c]pyridine
CID 44447171
(E)-N-benzyl-3-(5-bromothiophen-2-yl)prop-2-en-1-amine
CID 164668155
(5-Bromothiophen-2-ylmethyl)-[2-(3-fluorophenyl)-ethyl]-amine
CID 43400730
4-Methyl-2-trifluoromethyl-4,5,6,7-tetrahydro-thieno[3,2-c]pyridine
CID 67193648
N-methyl-2-(trifluoromethyl)-4,5,6,7-tetrahydro-1-benzothiophen-6-amine;hydrochloride
CID 176347912
N-methyl-2-(trifluoromethyl)-4,5,6,7-tetrahydro-1-benzothiophen-6-amine
CID 176347913
N-[(5-bromothiophen-2-yl)methyl]-2-(4-fluorophenyl)ethanamine
CID 28441475
N-[(5-bromothiophen-2-yl)methyl]-1-[3-(trifluoromethyl)phenyl]methanamine
CID 28445067
N-[(5-bromothiophen-2-yl)methyl]-2-(2-fluorophenyl)ethanamine
CID 28449876
5-Bromo-N-[(4-fluorophenyl)methyl]-2-thiophenemethanamine
CID 28468208
N-[(5-bromothiophen-2-yl)methyl]-1-(2-fluorophenyl)methanamine
CID 28475665

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-(4,4,4-trifluorobutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine?
The IUPAC name of 2-bromo-N-(4,4,4-trifluorobutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine (CID 114130190) is 2-bromo-N-(4,4,4-trifluorobutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine.
What is the SMILES notation for 2-bromo-N-(4,4,4-trifluorobutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine?
The canonical SMILES for 2-bromo-N-(4,4,4-trifluorobutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine is CC(CC(F)(F)F)NC1CCCc2sc(Br)cc21.
What is the InChIKey of 2-bromo-N-(4,4,4-trifluorobutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine?
The InChIKey is KQEYOGAFRZOAAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrF3NS/c1-7(6-12(14,15)16)17-9-3-2-4-10-8(9)5-11(13)18-10/h5,7,9,17H,2-4,6H2,1H3.
What are the key properties of 2-bromo-N-(4,4,4-trifluorobutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine?
2-bromo-N-(4,4,4-trifluorobutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine has a molecular weight of 342.22 g/mol, XLogP of 4.82, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-(4,4,4-trifluorobutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine is sourced from PubChem (CID 114130190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).