2,3-dihydro-1-benzothiophen-2-yl-(2,3,4-trifluorophenyl)methanamine

C15H12F3NS — CID 105146408

IUPAC2,3-dihydro-1-benzothiophen-2-yl-(2,3,4-trifluorophenyl)methanamine
SMILESNC(c1ccc(F)c(F)c1F)C1Cc2ccccc2S1
InChIInChI=1S/C15H12F3NS/c16-10-6-5-9(13(17)14(10)18)15(19)12-7-8-3-1-2-4-11(8)20-12/h1-6,12,15H,7,19H2
InChIKeyHTXMKMSLSNWZAT-UHFFFAOYSA-N
MW295.33 g/mol
LogP3.82
Rot. Bonds2

About 2,3-dihydro-1-benzothiophen-2-yl-(2,3,4-trifluorophenyl)methanamine

2,3-dihydro-1-benzothiophen-2-yl-(2,3,4-trifluorophenyl)methanamine (PubChem CID 105146408) has the molecular formula C15H12F3NS and a molecular weight of 295.33 g/mol. Its IUPAC name is 2,3-dihydro-1-benzothiophen-2-yl-(2,3,4-trifluorophenyl)methanamine.

Molecular Properties

Compound Name2,3-dihydro-1-benzothiophen-2-yl-(2,3,4-trifluorophenyl)methanamine
PubChem CID105146408
Molecular FormulaC15H12F3NS
Molecular Weight295.33 g/mol
Exact Mass295.06
IUPAC Name2,3-dihydro-1-benzothiophen-2-yl-(2,3,4-trifluorophenyl)methanamine
SMILESNC(c1ccc(F)c(F)c1F)C1Cc2ccccc2S1
InChIInChI=1S/C15H12F3NS/c16-10-6-5-9(13(17)14(10)18)15(19)12-7-8-3-1-2-4-11(8)20-12/h1-6,12,15H,7,19H2
InChIKeyHTXMKMSLSNWZAT-UHFFFAOYSA-N
XLogP3.82
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.33
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

(3,4-difluorophenyl)-(2,3-dihydro-1-benzothiophen-2-yl)methanamine
CID 105145502
2,3-dihydro-1H-inden-2-yl-(2,3,4-trifluorophenyl)methanamine
CID 65410711
2,3-dihydro-1-benzothiophen-2-yl-(4-fluorophenyl)methanamine
CID 105087837
2,3-dihydro-1-benzothiophen-2-yl-(2,4,5-trimethylphenyl)methanamine
CID 105154978
2-(2,3-difluorophenyl)-1-(2,3-dihydro-1-benzothiophen-2-yl)ethanamine
CID 105137669
2,3-dihydro-1H-inden-1-yl-(2,3,4-trifluorophenyl)methanamine
CID 65406294
[(4-chloro-2-fluorophenyl)-(2,3-dihydro-1-benzothiophen-2-yl)methyl]hydrazine
CID 105328374
cyclohexen-1-yl(2,3-dihydro-1-benzothiophen-2-yl)methanamine
CID 106657385
2,3-dihydro-1-benzothiophen-2-yl-(3,5-dimethylphenyl)methanamine
CID 105096694
2,3-dihydro-1-benzothiophen-2-yl-(2-methoxy-5-methylphenyl)methanamine
CID 105143996
2-(2,3-difluorophenyl)-1-(2,3-dihydro-1-benzothiophen-2-yl)ethanol
CID 105089674
2-(3-bromo-4-fluorophenyl)-1-(2,3-dihydro-1-benzothiophen-2-yl)ethanamine
CID 105111246

Frequently Asked Questions

What is the IUPAC name of 2,3-dihydro-1-benzothiophen-2-yl-(2,3,4-trifluorophenyl)methanamine?
The IUPAC name of 2,3-dihydro-1-benzothiophen-2-yl-(2,3,4-trifluorophenyl)methanamine (CID 105146408) is 2,3-dihydro-1-benzothiophen-2-yl-(2,3,4-trifluorophenyl)methanamine.
What is the SMILES notation for 2,3-dihydro-1-benzothiophen-2-yl-(2,3,4-trifluorophenyl)methanamine?
The canonical SMILES for 2,3-dihydro-1-benzothiophen-2-yl-(2,3,4-trifluorophenyl)methanamine is NC(c1ccc(F)c(F)c1F)C1Cc2ccccc2S1.
What is the InChIKey of 2,3-dihydro-1-benzothiophen-2-yl-(2,3,4-trifluorophenyl)methanamine?
The InChIKey is HTXMKMSLSNWZAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12F3NS/c16-10-6-5-9(13(17)14(10)18)15(19)12-7-8-3-1-2-4-11(8)20-12/h1-6,12,15H,7,19H2.
What are the key properties of 2,3-dihydro-1-benzothiophen-2-yl-(2,3,4-trifluorophenyl)methanamine?
2,3-dihydro-1-benzothiophen-2-yl-(2,3,4-trifluorophenyl)methanamine has a molecular weight of 295.33 g/mol, XLogP of 3.82, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydro-1-benzothiophen-2-yl-(2,3,4-trifluorophenyl)methanamine is sourced from PubChem (CID 105146408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).