1-[5-(2,3,5-trifluorophenyl)thiophen-2-yl]propan-1-amine

C13H12F3NS — CID 55119174

IUPAC1-[5-(2,3,5-trifluorophenyl)thiophen-2-yl]propan-1-amine
SMILESCCC(N)c1ccc(-c2cc(F)cc(F)c2F)s1
InChIInChI=1S/C13H12F3NS/c1-2-10(17)12-4-3-11(18-12)8-5-7(14)6-9(15)13(8)16/h3-6,10H,2,17H2,1H3
InChIKeyFURVKQOWWACWPL-UHFFFAOYSA-N
MW271.31 g/mol
LogP4.24
Rot. Bonds3

About 1-[5-(2,3,5-trifluorophenyl)thiophen-2-yl]propan-1-amine

1-[5-(2,3,5-trifluorophenyl)thiophen-2-yl]propan-1-amine (PubChem CID 55119174) has the molecular formula C13H12F3NS and a molecular weight of 271.31 g/mol. Its IUPAC name is 1-[5-(2,3,5-trifluorophenyl)thiophen-2-yl]propan-1-amine.

Molecular Properties

Compound Name1-[5-(2,3,5-trifluorophenyl)thiophen-2-yl]propan-1-amine
PubChem CID55119174
Molecular FormulaC13H12F3NS
Molecular Weight271.31 g/mol
Exact Mass271.06
IUPAC Name1-[5-(2,3,5-trifluorophenyl)thiophen-2-yl]propan-1-amine
SMILESCCC(N)c1ccc(-c2cc(F)cc(F)c2F)s1
InChIInChI=1S/C13H12F3NS/c1-2-10(17)12-4-3-11(18-12)8-5-7(14)6-9(15)13(8)16/h3-6,10H,2,17H2,1H3
InChIKeyFURVKQOWWACWPL-UHFFFAOYSA-N
XLogP4.24
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.31
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[5-(2,3,5-trifluorophenyl)thiophen-2-yl]propan-1-amine?
The IUPAC name of 1-[5-(2,3,5-trifluorophenyl)thiophen-2-yl]propan-1-amine (CID 55119174) is 1-[5-(2,3,5-trifluorophenyl)thiophen-2-yl]propan-1-amine.
What is the SMILES notation for 1-[5-(2,3,5-trifluorophenyl)thiophen-2-yl]propan-1-amine?
The canonical SMILES for 1-[5-(2,3,5-trifluorophenyl)thiophen-2-yl]propan-1-amine is CCC(N)c1ccc(-c2cc(F)cc(F)c2F)s1.
What is the InChIKey of 1-[5-(2,3,5-trifluorophenyl)thiophen-2-yl]propan-1-amine?
The InChIKey is FURVKQOWWACWPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F3NS/c1-2-10(17)12-4-3-11(18-12)8-5-7(14)6-9(15)13(8)16/h3-6,10H,2,17H2,1H3.
What are the key properties of 1-[5-(2,3,5-trifluorophenyl)thiophen-2-yl]propan-1-amine?
1-[5-(2,3,5-trifluorophenyl)thiophen-2-yl]propan-1-amine has a molecular weight of 271.31 g/mol, XLogP of 4.24, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(2,3,5-trifluorophenyl)thiophen-2-yl]propan-1-amine is sourced from PubChem (CID 55119174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).