N-methyl-1-[5-(2,4,5-trifluorophenyl)thiophen-2-yl]ethanamine

C13H12F3NS — CID 62810581

IUPACN-methyl-1-[5-(2,4,5-trifluorophenyl)thiophen-2-yl]ethanamine
SMILESCNC(C)c1ccc(-c2cc(F)c(F)cc2F)s1
InChIInChI=1S/C13H12F3NS/c1-7(17-2)12-3-4-13(18-12)8-5-10(15)11(16)6-9(8)14/h3-7,17H,1-2H3
InChIKeyOOXHFUGDURQBAV-UHFFFAOYSA-N
MW271.31 g/mol
LogP4.11
Rot. Bonds3

About N-methyl-1-[5-(2,4,5-trifluorophenyl)thiophen-2-yl]ethanamine

N-methyl-1-[5-(2,4,5-trifluorophenyl)thiophen-2-yl]ethanamine (PubChem CID 62810581) has the molecular formula C13H12F3NS and a molecular weight of 271.31 g/mol. Its IUPAC name is N-methyl-1-[5-(2,4,5-trifluorophenyl)thiophen-2-yl]ethanamine.

Molecular Properties

Compound NameN-methyl-1-[5-(2,4,5-trifluorophenyl)thiophen-2-yl]ethanamine
PubChem CID62810581
Molecular FormulaC13H12F3NS
Molecular Weight271.31 g/mol
Exact Mass271.06
IUPAC NameN-methyl-1-[5-(2,4,5-trifluorophenyl)thiophen-2-yl]ethanamine
SMILESCNC(C)c1ccc(-c2cc(F)c(F)cc2F)s1
InChIInChI=1S/C13H12F3NS/c1-7(17-2)12-3-4-13(18-12)8-5-10(15)11(16)6-9(8)14/h3-7,17H,1-2H3
InChIKeyOOXHFUGDURQBAV-UHFFFAOYSA-N
XLogP4.11
TPSA12.03 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 ≤ 54.11
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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Related Compounds

1-[5-(2-chloro-5-fluorophenyl)thiophen-2-yl]-N-methylethanamine
CID 107530688
1-[5-(2-bromo-5-chlorophenyl)thiophen-2-yl]-N-methylethanamine
CID 81275271
1-[5-(4-bromo-3-fluorophenyl)thiophen-2-yl]-N-methylethanamine
CID 65437979
1-[5-(2-chloro-4-iodophenyl)thiophen-2-yl]-N-methylethanamine
CID 107607471
N-methyl-1-(5-phenylthiophen-2-yl)ethanamine
CID 43288011
1-[5-(4-bromo-2-ethylphenyl)thiophen-2-yl]-N-methylethanamine
CID 81287781
1-[5-(3,4-dimethylphenyl)thiophen-2-yl]-N-methylethanamine
CID 43287906
(1R)-N-methyl-1-(5-thiophen-2-ylthiophen-2-yl)ethanamine
CID 96704192
1-[5-(4-bromo-2,5-difluorophenyl)thiophen-2-yl]-N-ethyl-2-methylpropan-1-amine
CID 107615065
1-[5-(2-fluoro-5-methylphenyl)thiophen-2-yl]-N-methylpropan-1-amine
CID 43288239
1-[5-(4-chloro-2-fluorophenyl)thiophen-2-yl]ethanamine
CID 43154378
1-[5-(2,5-difluoro-4-methylphenyl)thiophen-2-yl]-N-ethylpropan-1-amine
CID 103586914

Frequently Asked Questions

What is the IUPAC name of N-methyl-1-[5-(2,4,5-trifluorophenyl)thiophen-2-yl]ethanamine?
The IUPAC name of N-methyl-1-[5-(2,4,5-trifluorophenyl)thiophen-2-yl]ethanamine (CID 62810581) is N-methyl-1-[5-(2,4,5-trifluorophenyl)thiophen-2-yl]ethanamine.
What is the SMILES notation for N-methyl-1-[5-(2,4,5-trifluorophenyl)thiophen-2-yl]ethanamine?
The canonical SMILES for N-methyl-1-[5-(2,4,5-trifluorophenyl)thiophen-2-yl]ethanamine is CNC(C)c1ccc(-c2cc(F)c(F)cc2F)s1.
What is the InChIKey of N-methyl-1-[5-(2,4,5-trifluorophenyl)thiophen-2-yl]ethanamine?
The InChIKey is OOXHFUGDURQBAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F3NS/c1-7(17-2)12-3-4-13(18-12)8-5-10(15)11(16)6-9(8)14/h3-7,17H,1-2H3.
What are the key properties of N-methyl-1-[5-(2,4,5-trifluorophenyl)thiophen-2-yl]ethanamine?
N-methyl-1-[5-(2,4,5-trifluorophenyl)thiophen-2-yl]ethanamine has a molecular weight of 271.31 g/mol, XLogP of 4.11, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-1-[5-(2,4,5-trifluorophenyl)thiophen-2-yl]ethanamine is sourced from PubChem (CID 62810581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).