N-methyl-3-[6-(trifluoromethyl)-1-benzothiophen-2-yl]propan-1-amine

C13H14F3NS — CID 117195746

IUPACN-methyl-3-[6-(trifluoromethyl)-1-benzothiophen-2-yl]propan-1-amine
SMILESCNCCCc1cc2ccc(C(F)(F)F)cc2s1
InChIInChI=1S/C13H14F3NS/c1-17-6-2-3-11-7-9-4-5-10(13(14,15)16)8-12(9)18-11/h4-5,7-8,17H,2-3,6H2,1H3
InChIKeySIZUBPBVRJNUND-UHFFFAOYSA-N
MW273.32 g/mol
LogP4.07
Rot. Bonds4

About N-methyl-3-[6-(trifluoromethyl)-1-benzothiophen-2-yl]propan-1-amine

N-methyl-3-[6-(trifluoromethyl)-1-benzothiophen-2-yl]propan-1-amine (PubChem CID 117195746) has the molecular formula C13H14F3NS and a molecular weight of 273.32 g/mol. Its IUPAC name is N-methyl-3-[6-(trifluoromethyl)-1-benzothiophen-2-yl]propan-1-amine.

Molecular Properties

Compound NameN-methyl-3-[6-(trifluoromethyl)-1-benzothiophen-2-yl]propan-1-amine
PubChem CID117195746
Molecular FormulaC13H14F3NS
Molecular Weight273.32 g/mol
Exact Mass273.08
IUPAC NameN-methyl-3-[6-(trifluoromethyl)-1-benzothiophen-2-yl]propan-1-amine
SMILESCNCCCc1cc2ccc(C(F)(F)F)cc2s1
InChIInChI=1S/C13H14F3NS/c1-17-6-2-3-11-7-9-4-5-10(13(14,15)16)8-12(9)18-11/h4-5,7-8,17H,2-3,6H2,1H3
InChIKeySIZUBPBVRJNUND-UHFFFAOYSA-N
XLogP4.07
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.32
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-methyl-3-[6-(trifluoromethyl)-1-benzothiophen-2-yl]propan-1-amine?
The IUPAC name of N-methyl-3-[6-(trifluoromethyl)-1-benzothiophen-2-yl]propan-1-amine (CID 117195746) is N-methyl-3-[6-(trifluoromethyl)-1-benzothiophen-2-yl]propan-1-amine.
What is the SMILES notation for N-methyl-3-[6-(trifluoromethyl)-1-benzothiophen-2-yl]propan-1-amine?
The canonical SMILES for N-methyl-3-[6-(trifluoromethyl)-1-benzothiophen-2-yl]propan-1-amine is CNCCCc1cc2ccc(C(F)(F)F)cc2s1.
What is the InChIKey of N-methyl-3-[6-(trifluoromethyl)-1-benzothiophen-2-yl]propan-1-amine?
The InChIKey is SIZUBPBVRJNUND-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F3NS/c1-17-6-2-3-11-7-9-4-5-10(13(14,15)16)8-12(9)18-11/h4-5,7-8,17H,2-3,6H2,1H3.
What are the key properties of N-methyl-3-[6-(trifluoromethyl)-1-benzothiophen-2-yl]propan-1-amine?
N-methyl-3-[6-(trifluoromethyl)-1-benzothiophen-2-yl]propan-1-amine has a molecular weight of 273.32 g/mol, XLogP of 4.07, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-3-[6-(trifluoromethyl)-1-benzothiophen-2-yl]propan-1-amine is sourced from PubChem (CID 117195746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).