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

C9H9F3S — CID 175143908

IUPAC2-(trifluoromethyl)-2,3,3a,4-tetrahydro-1-benzothiophene
SMILESFC(F)(F)C1CC2CC=CC=C2S1
InChIInChI=1S/C9H9F3S/c10-9(11,12)8-5-6-3-1-2-4-7(6)13-8/h1-2,4,6,8H,3,5H2
InChIKeyNHHRDRMGFXZCGT-UHFFFAOYSA-N
MW206.23 g/mol
LogP3.51
Rot. Bonds

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

2-(trifluoromethyl)-2,3,3a,4-tetrahydro-1-benzothiophene (PubChem CID 175143908) has the molecular formula C9H9F3S and a molecular weight of 206.23 g/mol. Its IUPAC name is 2-(trifluoromethyl)-2,3,3a,4-tetrahydro-1-benzothiophene.

Molecular Properties

Compound Name2-(trifluoromethyl)-2,3,3a,4-tetrahydro-1-benzothiophene
PubChem CID175143908
Molecular FormulaC9H9F3S
Molecular Weight206.23 g/mol
Exact Mass206.04
IUPAC Name2-(trifluoromethyl)-2,3,3a,4-tetrahydro-1-benzothiophene
SMILESFC(F)(F)C1CC2CC=CC=C2S1
InChIInChI=1S/C9H9F3S/c10-9(11,12)8-5-6-3-1-2-4-7(6)13-8/h1-2,4,6,8H,3,5H2
InChIKeyNHHRDRMGFXZCGT-UHFFFAOYSA-N
XLogP3.51
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.23
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

8-Thiabicyclo[4.3.0]non-3-ene
CID 144664
3-Fluoro-3-(trifluoromethyl)-2-thiabicyclo[2.2.1]hept-5-ene
CID 85699618
2,3,3a,7a-Tetrahydro-1-benzothiophene
CID 19417554
Tetrahydrobenzothiophene
CID 19831276
4-(Trifluoromethyl)-2,3,3a,7a-tetrahydro-1-benzothiophene
CID 54355041
3-Fluoro-2,3,3a,7a-tetrahydro-1-benzothiophene
CID 54560691
5-[(Z)-3,3,3-trifluoroprop-1-enyl]-5,6-dihydro-1-benzothiophene
CID 134184955
6-Fluoro-2,3,3a,4-tetrahydro-1-benzothiophene
CID 153836329
2-Fluoro-6-methyl-3,4,5a,9a-tetrahydrodibenzothiophene
CID 156578989
5-(2-Fluorocyclohex-2-en-1-yl)-3-methylidenethiophene
CID 170191373
1,3,3a,4,5,7a-Hexahydro-2-benzothiophene
CID 15744641
1-(3,3,3-Trifluoropropyl)-7-thiabicyclo[4.1.0]hepta-2,4-diene
CID 151119451

Frequently Asked Questions

What is the IUPAC name of 2-(trifluoromethyl)-2,3,3a,4-tetrahydro-1-benzothiophene?
The IUPAC name of 2-(trifluoromethyl)-2,3,3a,4-tetrahydro-1-benzothiophene (CID 175143908) is 2-(trifluoromethyl)-2,3,3a,4-tetrahydro-1-benzothiophene.
What is the SMILES notation for 2-(trifluoromethyl)-2,3,3a,4-tetrahydro-1-benzothiophene?
The canonical SMILES for 2-(trifluoromethyl)-2,3,3a,4-tetrahydro-1-benzothiophene is FC(F)(F)C1CC2CC=CC=C2S1.
What is the InChIKey of 2-(trifluoromethyl)-2,3,3a,4-tetrahydro-1-benzothiophene?
The InChIKey is NHHRDRMGFXZCGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9F3S/c10-9(11,12)8-5-6-3-1-2-4-7(6)13-8/h1-2,4,6,8H,3,5H2.
What are the key properties of 2-(trifluoromethyl)-2,3,3a,4-tetrahydro-1-benzothiophene?
2-(trifluoromethyl)-2,3,3a,4-tetrahydro-1-benzothiophene has a molecular weight of 206.23 g/mol, XLogP of 3.51, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(trifluoromethyl)-2,3,3a,4-tetrahydro-1-benzothiophene is sourced from PubChem (CID 175143908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).