2-(1,1,1,1,2,2,3,3a-octadeuterio-6-fluoro-4H-1-benzothiophen-3-yl)-N,N-dimethylethanamine

C12H22FNS — CID 176716326

IUPAC2-(1,1,1,1,2,2,3,3a-octadeuterio-6-fluoro-4H-1-benzothiophen-3-yl)-N,N-dimethylethanamine
SMILES[2H]C12CC=C(F)C=C1S([2H])([2H])([2H])([2H])C([2H])([2H])C2([2H])CCN(C)C
InChIInChI=1S/C12H22FNS/c1-14(2)6-5-9-8-15-12-7-10(13)3-4-11(9)12/h3,7,9,11H,4-6,8H2,1-2H3,15H4/i8D2,9D,11D,15D4
InChIKeyALJZGOMBPKOMAF-OKSCEFJKSA-N
MW239.43 g/mol
LogP1.99
Rot. Bonds3

About 2-(1,1,1,1,2,2,3,3a-octadeuterio-6-fluoro-4H-1-benzothiophen-3-yl)-N,N-dimethylethanamine

2-(1,1,1,1,2,2,3,3a-octadeuterio-6-fluoro-4H-1-benzothiophen-3-yl)-N,N-dimethylethanamine (PubChem CID 176716326) has the molecular formula C12H22FNS and a molecular weight of 239.43 g/mol. Its IUPAC name is 2-(1,1,1,1,2,2,3,3a-octadeuterio-6-fluoro-4H-1-benzothiophen-3-yl)-N,N-dimethylethanamine.

Molecular Properties

Compound Name2-(1,1,1,1,2,2,3,3a-octadeuterio-6-fluoro-4H-1-benzothiophen-3-yl)-N,N-dimethylethanamine
PubChem CID176716326
Molecular FormulaC12H22FNS
Molecular Weight239.43 g/mol
Exact Mass239.20
IUPAC Name2-(1,1,1,1,2,2,3,3a-octadeuterio-6-fluoro-4H-1-benzothiophen-3-yl)-N,N-dimethylethanamine
SMILES[2H]C12CC=C(F)C=C1S([2H])([2H])([2H])([2H])C([2H])([2H])C2([2H])CCN(C)C
InChIInChI=1S/C12H22FNS/c1-14(2)6-5-9-8-15-12-7-10(13)3-4-11(9)12/h3,7,9,11H,4-6,8H2,1-2H3,15H4/i8D2,9D,11D,15D4
InChIKeyALJZGOMBPKOMAF-OKSCEFJKSA-N
XLogP1.99
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.43
LogP ≤ 51.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 2-(1,1,1,1,2,2,3,3a-octadeuterio-6-fluoro-4H-1-benzothiophen-3-yl)-N,N-dimethylethanamine with MolForge

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Launch Full Analysis

Related Compounds

(3aS,5R,7aS)-2,5-dimethyl-6-(methylthio)-2,3,3a,4,5,7a-hexahydro-1H-isoindole
CID 641985
(3aR,5R,7aS)-2,5-dimethyl-6-methylsulfanyl-1,3,3a,4,5,7a-hexahydroisoindole
CID 21575946

Frequently Asked Questions

What is the IUPAC name of 2-(1,1,1,1,2,2,3,3a-octadeuterio-6-fluoro-4H-1-benzothiophen-3-yl)-N,N-dimethylethanamine?
The IUPAC name of 2-(1,1,1,1,2,2,3,3a-octadeuterio-6-fluoro-4H-1-benzothiophen-3-yl)-N,N-dimethylethanamine (CID 176716326) is 2-(1,1,1,1,2,2,3,3a-octadeuterio-6-fluoro-4H-1-benzothiophen-3-yl)-N,N-dimethylethanamine.
What is the SMILES notation for 2-(1,1,1,1,2,2,3,3a-octadeuterio-6-fluoro-4H-1-benzothiophen-3-yl)-N,N-dimethylethanamine?
The canonical SMILES for 2-(1,1,1,1,2,2,3,3a-octadeuterio-6-fluoro-4H-1-benzothiophen-3-yl)-N,N-dimethylethanamine is [2H]C12CC=C(F)C=C1S([2H])([2H])([2H])([2H])C([2H])([2H])C2([2H])CCN(C)C.
What is the InChIKey of 2-(1,1,1,1,2,2,3,3a-octadeuterio-6-fluoro-4H-1-benzothiophen-3-yl)-N,N-dimethylethanamine?
The InChIKey is ALJZGOMBPKOMAF-OKSCEFJKSA-N. The full InChI is InChI=1S/C12H22FNS/c1-14(2)6-5-9-8-15-12-7-10(13)3-4-11(9)12/h3,7,9,11H,4-6,8H2,1-2H3,15H4/i8D2,9D,11D,15D4.
What are the key properties of 2-(1,1,1,1,2,2,3,3a-octadeuterio-6-fluoro-4H-1-benzothiophen-3-yl)-N,N-dimethylethanamine?
2-(1,1,1,1,2,2,3,3a-octadeuterio-6-fluoro-4H-1-benzothiophen-3-yl)-N,N-dimethylethanamine has a molecular weight of 239.43 g/mol, XLogP of 1.99, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,1,1,1,2,2,3,3a-octadeuterio-6-fluoro-4H-1-benzothiophen-3-yl)-N,N-dimethylethanamine is sourced from PubChem (CID 176716326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).