trans-(1R,2S)-2-(6-fluoro-1-benzothiophen-3-yl)-N,N-dimethylcyclopropan-1-amine

C13H14FNS — CID 171510189

IUPACtrans-(1R,2S)-2-(6-fluoro-1-benzothiophen-3-yl)-N,N-dimethylcyclopropan-1-amine
SMILESCN(C)[C@@H]1C[C@H]1c1csc2cc(F)ccc12
InChIInChI=1S/C13H14FNS/c1-15(2)12-6-10(12)11-7-16-13-5-8(14)3-4-9(11)13/h3-5,7,10,12H,6H2,1-2H3/t10-,12+/m0/s1
InChIKeyXCLFCXFYNYXCQQ-CMPLNLGQSA-N
MW235.33 g/mol
LogP3.46
Rot. Bonds2

About trans-(1R,2S)-2-(6-fluoro-1-benzothiophen-3-yl)-N,N-dimethylcyclopropan-1-amine

trans-(1R,2S)-2-(6-fluoro-1-benzothiophen-3-yl)-N,N-dimethylcyclopropan-1-amine (PubChem CID 171510189) has the molecular formula C13H14FNS and a molecular weight of 235.33 g/mol. Its IUPAC name is trans-(1R,2S)-2-(6-fluoro-1-benzothiophen-3-yl)-N,N-dimethylcyclopropan-1-amine.

Molecular Properties

Compound Nametrans-(1R,2S)-2-(6-fluoro-1-benzothiophen-3-yl)-N,N-dimethylcyclopropan-1-amine
PubChem CID171510189
Molecular FormulaC13H14FNS
Molecular Weight235.33 g/mol
Exact Mass235.08
IUPAC Nametrans-(1R,2S)-2-(6-fluoro-1-benzothiophen-3-yl)-N,N-dimethylcyclopropan-1-amine
SMILESCN(C)[C@@H]1C[C@H]1c1csc2cc(F)ccc12
InChIInChI=1S/C13H14FNS/c1-15(2)12-6-10(12)11-7-16-13-5-8(14)3-4-9(11)13/h3-5,7,10,12H,6H2,1-2H3/t10-,12+/m0/s1
InChIKeyXCLFCXFYNYXCQQ-CMPLNLGQSA-N
XLogP3.46
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.33
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of trans-(1R,2S)-2-(6-fluoro-1-benzothiophen-3-yl)-N,N-dimethylcyclopropan-1-amine?
The IUPAC name of trans-(1R,2S)-2-(6-fluoro-1-benzothiophen-3-yl)-N,N-dimethylcyclopropan-1-amine (CID 171510189) is trans-(1R,2S)-2-(6-fluoro-1-benzothiophen-3-yl)-N,N-dimethylcyclopropan-1-amine.
What is the SMILES notation for trans-(1R,2S)-2-(6-fluoro-1-benzothiophen-3-yl)-N,N-dimethylcyclopropan-1-amine?
The canonical SMILES for trans-(1R,2S)-2-(6-fluoro-1-benzothiophen-3-yl)-N,N-dimethylcyclopropan-1-amine is CN(C)[C@@H]1C[C@H]1c1csc2cc(F)ccc12.
What is the InChIKey of trans-(1R,2S)-2-(6-fluoro-1-benzothiophen-3-yl)-N,N-dimethylcyclopropan-1-amine?
The InChIKey is XCLFCXFYNYXCQQ-CMPLNLGQSA-N. The full InChI is InChI=1S/C13H14FNS/c1-15(2)12-6-10(12)11-7-16-13-5-8(14)3-4-9(11)13/h3-5,7,10,12H,6H2,1-2H3/t10-,12+/m0/s1.
What are the key properties of trans-(1R,2S)-2-(6-fluoro-1-benzothiophen-3-yl)-N,N-dimethylcyclopropan-1-amine?
trans-(1R,2S)-2-(6-fluoro-1-benzothiophen-3-yl)-N,N-dimethylcyclopropan-1-amine has a molecular weight of 235.33 g/mol, XLogP of 3.46, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,2S)-2-(6-fluoro-1-benzothiophen-3-yl)-N,N-dimethylcyclopropan-1-amine is sourced from PubChem (CID 171510189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).