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

C11H12BrF4NS — CID 114169041

IUPAC2-bromo-N-(2,2,3,3-tetrafluoropropyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
SMILESFC(F)C(F)(F)CNC1CCCc2sc(Br)cc21
InChIInChI=1S/C11H12BrF4NS/c12-9-4-6-7(2-1-3-8(6)18-9)17-5-11(15,16)10(13)14/h4,7,10,17H,1-3,5H2
InChIKeyUZWPSIDQYBTTPB-UHFFFAOYSA-N
MW346.19 g/mol
LogP4.38
Rot. Bonds4

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

2-bromo-N-(2,2,3,3-tetrafluoropropyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine (PubChem CID 114169041) has the molecular formula C11H12BrF4NS and a molecular weight of 346.19 g/mol. Its IUPAC name is 2-bromo-N-(2,2,3,3-tetrafluoropropyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine.

Molecular Properties

Compound Name2-bromo-N-(2,2,3,3-tetrafluoropropyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
PubChem CID114169041
Molecular FormulaC11H12BrF4NS
Molecular Weight346.19 g/mol
Exact Mass344.98
IUPAC Name2-bromo-N-(2,2,3,3-tetrafluoropropyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
SMILESFC(F)C(F)(F)CNC1CCCc2sc(Br)cc21
InChIInChI=1S/C11H12BrF4NS/c12-9-4-6-7(2-1-3-8(6)18-9)17-5-11(15,16)10(13)14/h4,7,10,17H,1-3,5H2
InChIKeyUZWPSIDQYBTTPB-UHFFFAOYSA-N
XLogP4.38
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.19
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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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
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
(1R)-N-[(5-bromothiophen-2-yl)methyl]-1-(4-fluorophenyl)ethanamine
CID 28623497
(1S)-N-[(5-bromothiophen-2-yl)methyl]-1-(4-fluorophenyl)ethanamine
CID 28623500
(1R)-N-[(5-bromothiophen-2-yl)methyl]-1-(3-fluorophenyl)ethanamine
CID 28683102

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-(2,2,3,3-tetrafluoropropyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine?
The IUPAC name of 2-bromo-N-(2,2,3,3-tetrafluoropropyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine (CID 114169041) is 2-bromo-N-(2,2,3,3-tetrafluoropropyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine.
What is the SMILES notation for 2-bromo-N-(2,2,3,3-tetrafluoropropyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine?
The canonical SMILES for 2-bromo-N-(2,2,3,3-tetrafluoropropyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine is FC(F)C(F)(F)CNC1CCCc2sc(Br)cc21.
What is the InChIKey of 2-bromo-N-(2,2,3,3-tetrafluoropropyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine?
The InChIKey is UZWPSIDQYBTTPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrF4NS/c12-9-4-6-7(2-1-3-8(6)18-9)17-5-11(15,16)10(13)14/h4,7,10,17H,1-3,5H2.
What are the key properties of 2-bromo-N-(2,2,3,3-tetrafluoropropyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine?
2-bromo-N-(2,2,3,3-tetrafluoropropyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine has a molecular weight of 346.19 g/mol, XLogP of 4.38, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-(2,2,3,3-tetrafluoropropyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine is sourced from PubChem (CID 114169041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).