3-[1,1-dioxo-5-(trifluoromethyl)-2,3-dihydro-1-benzothiophen-2-yl]propan-1-amine

C12H14F3NO2S — CID 117200589

IUPAC3-[1,1-dioxo-5-(trifluoromethyl)-2,3-dihydro-1-benzothiophen-2-yl]propan-1-amine
SMILESNCCCC1Cc2cc(C(F)(F)F)ccc2S1(=O)=O
InChIInChI=1S/C12H14F3NO2S/c13-12(14,15)9-3-4-11-8(6-9)7-10(2-1-5-16)19(11,17)18/h3-4,6,10H,1-2,5,7,16H2
InChIKeyLKFCXTFFUBPDKY-UHFFFAOYSA-N
MW293.31 g/mol
LogP2.14
Rot. Bonds3

About 3-[1,1-dioxo-5-(trifluoromethyl)-2,3-dihydro-1-benzothiophen-2-yl]propan-1-amine

3-[1,1-dioxo-5-(trifluoromethyl)-2,3-dihydro-1-benzothiophen-2-yl]propan-1-amine (PubChem CID 117200589) has the molecular formula C12H14F3NO2S and a molecular weight of 293.31 g/mol. Its IUPAC name is 3-[1,1-dioxo-5-(trifluoromethyl)-2,3-dihydro-1-benzothiophen-2-yl]propan-1-amine.

Molecular Properties

Compound Name3-[1,1-dioxo-5-(trifluoromethyl)-2,3-dihydro-1-benzothiophen-2-yl]propan-1-amine
PubChem CID117200589
Molecular FormulaC12H14F3NO2S
Molecular Weight293.31 g/mol
Exact Mass293.07
IUPAC Name3-[1,1-dioxo-5-(trifluoromethyl)-2,3-dihydro-1-benzothiophen-2-yl]propan-1-amine
SMILESNCCCC1Cc2cc(C(F)(F)F)ccc2S1(=O)=O
InChIInChI=1S/C12H14F3NO2S/c13-12(14,15)9-3-4-11-8(6-9)7-10(2-1-5-16)19(11,17)18/h3-4,6,10H,1-2,5,7,16H2
InChIKeyLKFCXTFFUBPDKY-UHFFFAOYSA-N
XLogP2.14
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.31
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[1,1-dioxo-5-(trifluoromethyl)-2,3-dihydro-1-benzothiophen-2-yl]propan-1-amine?
The IUPAC name of 3-[1,1-dioxo-5-(trifluoromethyl)-2,3-dihydro-1-benzothiophen-2-yl]propan-1-amine (CID 117200589) is 3-[1,1-dioxo-5-(trifluoromethyl)-2,3-dihydro-1-benzothiophen-2-yl]propan-1-amine.
What is the SMILES notation for 3-[1,1-dioxo-5-(trifluoromethyl)-2,3-dihydro-1-benzothiophen-2-yl]propan-1-amine?
The canonical SMILES for 3-[1,1-dioxo-5-(trifluoromethyl)-2,3-dihydro-1-benzothiophen-2-yl]propan-1-amine is NCCCC1Cc2cc(C(F)(F)F)ccc2S1(=O)=O.
What is the InChIKey of 3-[1,1-dioxo-5-(trifluoromethyl)-2,3-dihydro-1-benzothiophen-2-yl]propan-1-amine?
The InChIKey is LKFCXTFFUBPDKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F3NO2S/c13-12(14,15)9-3-4-11-8(6-9)7-10(2-1-5-16)19(11,17)18/h3-4,6,10H,1-2,5,7,16H2.
What are the key properties of 3-[1,1-dioxo-5-(trifluoromethyl)-2,3-dihydro-1-benzothiophen-2-yl]propan-1-amine?
3-[1,1-dioxo-5-(trifluoromethyl)-2,3-dihydro-1-benzothiophen-2-yl]propan-1-amine has a molecular weight of 293.31 g/mol, XLogP of 2.14, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1,1-dioxo-5-(trifluoromethyl)-2,3-dihydro-1-benzothiophen-2-yl]propan-1-amine is sourced from PubChem (CID 117200589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).