3-[5-(trifluoromethyl)-1-benzothiophen-3-yl]propan-1-amine

C12H12F3NS — CID 117120685

IUPAC3-[5-(trifluoromethyl)-1-benzothiophen-3-yl]propan-1-amine
SMILESNCCCc1csc2ccc(C(F)(F)F)cc12
InChIInChI=1S/C12H12F3NS/c13-12(14,15)9-3-4-11-10(6-9)8(7-17-11)2-1-5-16/h3-4,6-7H,1-2,5,16H2
InChIKeyATRADCLMNOMOKK-UHFFFAOYSA-N
MW259.30 g/mol
LogP3.81
Rot. Bonds3

About 3-[5-(trifluoromethyl)-1-benzothiophen-3-yl]propan-1-amine

3-[5-(trifluoromethyl)-1-benzothiophen-3-yl]propan-1-amine (PubChem CID 117120685) has the molecular formula C12H12F3NS and a molecular weight of 259.30 g/mol. Its IUPAC name is 3-[5-(trifluoromethyl)-1-benzothiophen-3-yl]propan-1-amine.

Molecular Properties

Compound Name3-[5-(trifluoromethyl)-1-benzothiophen-3-yl]propan-1-amine
PubChem CID117120685
Molecular FormulaC12H12F3NS
Molecular Weight259.30 g/mol
Exact Mass259.06
IUPAC Name3-[5-(trifluoromethyl)-1-benzothiophen-3-yl]propan-1-amine
SMILESNCCCc1csc2ccc(C(F)(F)F)cc12
InChIInChI=1S/C12H12F3NS/c13-12(14,15)9-3-4-11-10(6-9)8(7-17-11)2-1-5-16/h3-4,6-7H,1-2,5,16H2
InChIKeyATRADCLMNOMOKK-UHFFFAOYSA-N
XLogP3.81
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.30
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[5-(trifluoromethyl)-1-benzothiophen-3-yl]propan-1-amine?
The IUPAC name of 3-[5-(trifluoromethyl)-1-benzothiophen-3-yl]propan-1-amine (CID 117120685) is 3-[5-(trifluoromethyl)-1-benzothiophen-3-yl]propan-1-amine.
What is the SMILES notation for 3-[5-(trifluoromethyl)-1-benzothiophen-3-yl]propan-1-amine?
The canonical SMILES for 3-[5-(trifluoromethyl)-1-benzothiophen-3-yl]propan-1-amine is NCCCc1csc2ccc(C(F)(F)F)cc12.
What is the InChIKey of 3-[5-(trifluoromethyl)-1-benzothiophen-3-yl]propan-1-amine?
The InChIKey is ATRADCLMNOMOKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F3NS/c13-12(14,15)9-3-4-11-10(6-9)8(7-17-11)2-1-5-16/h3-4,6-7H,1-2,5,16H2.
What are the key properties of 3-[5-(trifluoromethyl)-1-benzothiophen-3-yl]propan-1-amine?
3-[5-(trifluoromethyl)-1-benzothiophen-3-yl]propan-1-amine has a molecular weight of 259.30 g/mol, XLogP of 3.81, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(trifluoromethyl)-1-benzothiophen-3-yl]propan-1-amine is sourced from PubChem (CID 117120685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).