N-[2-(trifluoromethylsulfanyl)phenyl]-4,5,6,7-tetrahydro-1-benzofuran-4-amine

C15H14F3NOS — CID 115466100

IUPACN-[2-(trifluoromethylsulfanyl)phenyl]-4,5,6,7-tetrahydro-1-benzofuran-4-amine
SMILESFC(F)(F)Sc1ccccc1NC1CCCc2occc21
InChIInChI=1S/C15H14F3NOS/c16-15(17,18)21-14-7-2-1-4-12(14)19-11-5-3-6-13-10(11)8-9-20-13/h1-2,4,7-9,11,19H,3,5-6H2
InChIKeyFIEBGCCLJMIVIO-UHFFFAOYSA-N
MW313.34 g/mol
LogP5.38
Rot. Bonds3

About N-[2-(trifluoromethylsulfanyl)phenyl]-4,5,6,7-tetrahydro-1-benzofuran-4-amine

N-[2-(trifluoromethylsulfanyl)phenyl]-4,5,6,7-tetrahydro-1-benzofuran-4-amine (PubChem CID 115466100) has the molecular formula C15H14F3NOS and a molecular weight of 313.34 g/mol. Its IUPAC name is N-[2-(trifluoromethylsulfanyl)phenyl]-4,5,6,7-tetrahydro-1-benzofuran-4-amine.

Molecular Properties

Compound NameN-[2-(trifluoromethylsulfanyl)phenyl]-4,5,6,7-tetrahydro-1-benzofuran-4-amine
PubChem CID115466100
Molecular FormulaC15H14F3NOS
Molecular Weight313.34 g/mol
Exact Mass313.07
IUPAC NameN-[2-(trifluoromethylsulfanyl)phenyl]-4,5,6,7-tetrahydro-1-benzofuran-4-amine
SMILESFC(F)(F)Sc1ccccc1NC1CCCc2occc21
InChIInChI=1S/C15H14F3NOS/c16-15(17,18)21-14-7-2-1-4-12(14)19-11-5-3-6-13-10(11)8-9-20-13/h1-2,4,7-9,11,19H,3,5-6H2
InChIKeyFIEBGCCLJMIVIO-UHFFFAOYSA-N
XLogP5.38
TPSA25.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500313.34
LogP ≤ 55.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[2-(trifluoromethylsulfanyl)phenyl]-4,5,6,7-tetrahydro-1-benzofuran-4-amine?
The IUPAC name of N-[2-(trifluoromethylsulfanyl)phenyl]-4,5,6,7-tetrahydro-1-benzofuran-4-amine (CID 115466100) is N-[2-(trifluoromethylsulfanyl)phenyl]-4,5,6,7-tetrahydro-1-benzofuran-4-amine.
What is the SMILES notation for N-[2-(trifluoromethylsulfanyl)phenyl]-4,5,6,7-tetrahydro-1-benzofuran-4-amine?
The canonical SMILES for N-[2-(trifluoromethylsulfanyl)phenyl]-4,5,6,7-tetrahydro-1-benzofuran-4-amine is FC(F)(F)Sc1ccccc1NC1CCCc2occc21.
What is the InChIKey of N-[2-(trifluoromethylsulfanyl)phenyl]-4,5,6,7-tetrahydro-1-benzofuran-4-amine?
The InChIKey is FIEBGCCLJMIVIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14F3NOS/c16-15(17,18)21-14-7-2-1-4-12(14)19-11-5-3-6-13-10(11)8-9-20-13/h1-2,4,7-9,11,19H,3,5-6H2.
What are the key properties of N-[2-(trifluoromethylsulfanyl)phenyl]-4,5,6,7-tetrahydro-1-benzofuran-4-amine?
N-[2-(trifluoromethylsulfanyl)phenyl]-4,5,6,7-tetrahydro-1-benzofuran-4-amine has a molecular weight of 313.34 g/mol, XLogP of 5.38, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(trifluoromethylsulfanyl)phenyl]-4,5,6,7-tetrahydro-1-benzofuran-4-amine is sourced from PubChem (CID 115466100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).