1H-pyrrole;2-(trifluoromethyl)-2,3,3a,4-tetrahydro-1-benzothiophene

C13H14F3NS — CID 175149568

IUPAC1H-pyrrole;2-(trifluoromethyl)-2,3,3a,4-tetrahydro-1-benzothiophene
SMILESFC(F)(F)C1CC2CC=CC=C2S1.c1cc[nH]c1
InChIInChI=1S/C9H9F3S.C4H5N/c10-9(11,12)8-5-6-3-1-2-4-7(6)13-8;1-2-4-5-3-1/h1-2,4,6,8H,3,5H2;1-5H
InChIKeyGHLUKRCYDJRINV-UHFFFAOYSA-N
MW273.32 g/mol
LogP4.53
Rot. Bonds

About 1H-pyrrole;2-(trifluoromethyl)-2,3,3a,4-tetrahydro-1-benzothiophene

1H-pyrrole;2-(trifluoromethyl)-2,3,3a,4-tetrahydro-1-benzothiophene (PubChem CID 175149568) has the molecular formula C13H14F3NS and a molecular weight of 273.32 g/mol. Its IUPAC name is 1H-pyrrole;2-(trifluoromethyl)-2,3,3a,4-tetrahydro-1-benzothiophene.

Molecular Properties

Compound Name1H-pyrrole;2-(trifluoromethyl)-2,3,3a,4-tetrahydro-1-benzothiophene
PubChem CID175149568
Molecular FormulaC13H14F3NS
Molecular Weight273.32 g/mol
Exact Mass273.08
IUPAC Name1H-pyrrole;2-(trifluoromethyl)-2,3,3a,4-tetrahydro-1-benzothiophene
SMILESFC(F)(F)C1CC2CC=CC=C2S1.c1cc[nH]c1
InChIInChI=1S/C9H9F3S.C4H5N/c10-9(11,12)8-5-6-3-1-2-4-7(6)13-8;1-2-4-5-3-1/h1-2,4,6,8H,3,5H2;1-5H
InChIKeyGHLUKRCYDJRINV-UHFFFAOYSA-N
XLogP4.53
TPSA15.79 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.32
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1H-pyrrole;2-(trifluoromethyl)-2,3,3a,4-tetrahydro-1-benzothiophene?
The IUPAC name of 1H-pyrrole;2-(trifluoromethyl)-2,3,3a,4-tetrahydro-1-benzothiophene (CID 175149568) is 1H-pyrrole;2-(trifluoromethyl)-2,3,3a,4-tetrahydro-1-benzothiophene.
What is the SMILES notation for 1H-pyrrole;2-(trifluoromethyl)-2,3,3a,4-tetrahydro-1-benzothiophene?
The canonical SMILES for 1H-pyrrole;2-(trifluoromethyl)-2,3,3a,4-tetrahydro-1-benzothiophene is FC(F)(F)C1CC2CC=CC=C2S1.c1cc[nH]c1.
What is the InChIKey of 1H-pyrrole;2-(trifluoromethyl)-2,3,3a,4-tetrahydro-1-benzothiophene?
The InChIKey is GHLUKRCYDJRINV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9F3S.C4H5N/c10-9(11,12)8-5-6-3-1-2-4-7(6)13-8;1-2-4-5-3-1/h1-2,4,6,8H,3,5H2;1-5H.
What are the key properties of 1H-pyrrole;2-(trifluoromethyl)-2,3,3a,4-tetrahydro-1-benzothiophene?
1H-pyrrole;2-(trifluoromethyl)-2,3,3a,4-tetrahydro-1-benzothiophene has a molecular weight of 273.32 g/mol, XLogP of 4.53, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1H-pyrrole;2-(trifluoromethyl)-2,3,3a,4-tetrahydro-1-benzothiophene is sourced from PubChem (CID 175149568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).