4-(trifluoromethyl)-2,3,3a,7a-tetrahydro-1-benzothiophene

C9H9F3S — CID 54355041

IUPAC4-(trifluoromethyl)-2,3,3a,7a-tetrahydro-1-benzothiophene
SMILESFC(F)(F)C1=CC=CC2SCCC12
InChIInChI=1S/C9H9F3S/c10-9(11,12)7-2-1-3-8-6(7)4-5-13-8/h1-3,6,8H,4-5H2
InChIKeyCJMYCKCMJNLTSC-UHFFFAOYSA-N
MW206.23 g/mol
LogP3.17
Rot. Bonds

About 4-(trifluoromethyl)-2,3,3a,7a-tetrahydro-1-benzothiophene

4-(trifluoromethyl)-2,3,3a,7a-tetrahydro-1-benzothiophene (PubChem CID 54355041) has the molecular formula C9H9F3S and a molecular weight of 206.23 g/mol. Its IUPAC name is 4-(trifluoromethyl)-2,3,3a,7a-tetrahydro-1-benzothiophene.

Molecular Properties

Compound Name4-(trifluoromethyl)-2,3,3a,7a-tetrahydro-1-benzothiophene
PubChem CID54355041
Molecular FormulaC9H9F3S
Molecular Weight206.23 g/mol
Exact Mass206.04
IUPAC Name4-(trifluoromethyl)-2,3,3a,7a-tetrahydro-1-benzothiophene
SMILESFC(F)(F)C1=CC=CC2SCCC12
InChIInChI=1S/C9H9F3S/c10-9(11,12)7-2-1-3-8-6(7)4-5-13-8/h1-3,6,8H,4-5H2
InChIKeyCJMYCKCMJNLTSC-UHFFFAOYSA-N
XLogP3.17
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 ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 4-(trifluoromethyl)-2,3,3a,7a-tetrahydro-1-benzothiophene?
The IUPAC name of 4-(trifluoromethyl)-2,3,3a,7a-tetrahydro-1-benzothiophene (CID 54355041) is 4-(trifluoromethyl)-2,3,3a,7a-tetrahydro-1-benzothiophene.
What is the SMILES notation for 4-(trifluoromethyl)-2,3,3a,7a-tetrahydro-1-benzothiophene?
The canonical SMILES for 4-(trifluoromethyl)-2,3,3a,7a-tetrahydro-1-benzothiophene is FC(F)(F)C1=CC=CC2SCCC12.
What is the InChIKey of 4-(trifluoromethyl)-2,3,3a,7a-tetrahydro-1-benzothiophene?
The InChIKey is CJMYCKCMJNLTSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9F3S/c10-9(11,12)7-2-1-3-8-6(7)4-5-13-8/h1-3,6,8H,4-5H2.
What are the key properties of 4-(trifluoromethyl)-2,3,3a,7a-tetrahydro-1-benzothiophene?
4-(trifluoromethyl)-2,3,3a,7a-tetrahydro-1-benzothiophene has a molecular weight of 206.23 g/mol, XLogP of 3.17, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(trifluoromethyl)-2,3,3a,7a-tetrahydro-1-benzothiophene is sourced from PubChem (CID 54355041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).