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

C13H16F3NS — CID 117200613

IUPACN-methyl-3-[5-(trifluoromethyl)-2,3-dihydro-1-benzothiophen-2-yl]propan-1-amine
SMILESCNCCCC1Cc2cc(C(F)(F)F)ccc2S1
InChIInChI=1S/C13H16F3NS/c1-17-6-2-3-11-8-9-7-10(13(14,15)16)4-5-12(9)18-11/h4-5,7,11,17H,2-3,6,8H2,1H3
InChIKeyWCQLREJLPCQFGZ-UHFFFAOYSA-N
MW275.34 g/mol
LogP3.72
Rot. Bonds4

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

N-methyl-3-[5-(trifluoromethyl)-2,3-dihydro-1-benzothiophen-2-yl]propan-1-amine (PubChem CID 117200613) has the molecular formula C13H16F3NS and a molecular weight of 275.34 g/mol. Its IUPAC name is N-methyl-3-[5-(trifluoromethyl)-2,3-dihydro-1-benzothiophen-2-yl]propan-1-amine.

Molecular Properties

Compound NameN-methyl-3-[5-(trifluoromethyl)-2,3-dihydro-1-benzothiophen-2-yl]propan-1-amine
PubChem CID117200613
Molecular FormulaC13H16F3NS
Molecular Weight275.34 g/mol
Exact Mass275.10
IUPAC NameN-methyl-3-[5-(trifluoromethyl)-2,3-dihydro-1-benzothiophen-2-yl]propan-1-amine
SMILESCNCCCC1Cc2cc(C(F)(F)F)ccc2S1
InChIInChI=1S/C13H16F3NS/c1-17-6-2-3-11-8-9-7-10(13(14,15)16)4-5-12(9)18-11/h4-5,7,11,17H,2-3,6,8H2,1H3
InChIKeyWCQLREJLPCQFGZ-UHFFFAOYSA-N
XLogP3.72
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.34
LogP ≤ 53.72
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-[5-(trifluoromethyl)-2,3-dihydro-1-benzothiophen-2-yl]propan-1-amine?
The IUPAC name of N-methyl-3-[5-(trifluoromethyl)-2,3-dihydro-1-benzothiophen-2-yl]propan-1-amine (CID 117200613) is N-methyl-3-[5-(trifluoromethyl)-2,3-dihydro-1-benzothiophen-2-yl]propan-1-amine.
What is the SMILES notation for N-methyl-3-[5-(trifluoromethyl)-2,3-dihydro-1-benzothiophen-2-yl]propan-1-amine?
The canonical SMILES for N-methyl-3-[5-(trifluoromethyl)-2,3-dihydro-1-benzothiophen-2-yl]propan-1-amine is CNCCCC1Cc2cc(C(F)(F)F)ccc2S1.
What is the InChIKey of N-methyl-3-[5-(trifluoromethyl)-2,3-dihydro-1-benzothiophen-2-yl]propan-1-amine?
The InChIKey is WCQLREJLPCQFGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F3NS/c1-17-6-2-3-11-8-9-7-10(13(14,15)16)4-5-12(9)18-11/h4-5,7,11,17H,2-3,6,8H2,1H3.
What are the key properties of N-methyl-3-[5-(trifluoromethyl)-2,3-dihydro-1-benzothiophen-2-yl]propan-1-amine?
N-methyl-3-[5-(trifluoromethyl)-2,3-dihydro-1-benzothiophen-2-yl]propan-1-amine has a molecular weight of 275.34 g/mol, XLogP of 3.72, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-3-[5-(trifluoromethyl)-2,3-dihydro-1-benzothiophen-2-yl]propan-1-amine is sourced from PubChem (CID 117200613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).