2-bromo-N-(3,3,3-trifluoropropyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine

C11H13BrF3NS — CID 82690197

IUPAC2-bromo-N-(3,3,3-trifluoropropyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
SMILESFC(F)(F)CCNC1CCCc2sc(Br)cc21
InChIInChI=1S/C11H13BrF3NS/c12-10-6-7-8(2-1-3-9(7)17-10)16-5-4-11(13,14)15/h6,8,16H,1-5H2
InChIKeyFDPXHYHWWZWATI-UHFFFAOYSA-N
MW328.20 g/mol
LogP4.43
Rot. Bonds3

About 2-bromo-N-(3,3,3-trifluoropropyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine

2-bromo-N-(3,3,3-trifluoropropyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine (PubChem CID 82690197) has the molecular formula C11H13BrF3NS and a molecular weight of 328.20 g/mol. Its IUPAC name is 2-bromo-N-(3,3,3-trifluoropropyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine.

Molecular Properties

Compound Name2-bromo-N-(3,3,3-trifluoropropyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
PubChem CID82690197
Molecular FormulaC11H13BrF3NS
Molecular Weight328.20 g/mol
Exact Mass326.99
IUPAC Name2-bromo-N-(3,3,3-trifluoropropyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
SMILESFC(F)(F)CCNC1CCCc2sc(Br)cc21
InChIInChI=1S/C11H13BrF3NS/c12-10-6-7-8(2-1-3-9(7)17-10)16-5-4-11(13,14)15/h6,8,16H,1-5H2
InChIKeyFDPXHYHWWZWATI-UHFFFAOYSA-N
XLogP4.43
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.20
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 2-bromo-N-(3,3,3-trifluoropropyl)-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
2-Bromo-4,5,6,7-tetrahydrothieno[3,2-c]pyridine
CID 19365868
N-[(4-bromothiophen-2-yl)methyl]-2-(3-fluorophenyl)ethanamine
CID 43400721
(5-Bromothiophen-2-ylmethyl)-[2-(3-fluorophenyl)-ethyl]-amine
CID 43400730
N-methyl-2-(trifluoromethyl)-4,5,6,7-tetrahydro-1-benzothiophen-6-amine
CID 176347913
1-[(5-Bromothiophen-2-yl)-(2,4-difluorophenyl)methyl]piperazine
CID 3322766
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

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-(3,3,3-trifluoropropyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine?
The IUPAC name of 2-bromo-N-(3,3,3-trifluoropropyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine (CID 82690197) is 2-bromo-N-(3,3,3-trifluoropropyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine.
What is the SMILES notation for 2-bromo-N-(3,3,3-trifluoropropyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine?
The canonical SMILES for 2-bromo-N-(3,3,3-trifluoropropyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine is FC(F)(F)CCNC1CCCc2sc(Br)cc21.
What is the InChIKey of 2-bromo-N-(3,3,3-trifluoropropyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine?
The InChIKey is FDPXHYHWWZWATI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrF3NS/c12-10-6-7-8(2-1-3-9(7)17-10)16-5-4-11(13,14)15/h6,8,16H,1-5H2.
What are the key properties of 2-bromo-N-(3,3,3-trifluoropropyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine?
2-bromo-N-(3,3,3-trifluoropropyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine has a molecular weight of 328.20 g/mol, XLogP of 4.43, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-(3,3,3-trifluoropropyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine is sourced from PubChem (CID 82690197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).