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

C9H10F3NS — CID 54238742

IUPAC4-(trifluoromethyl)-2,3,3a,7a-tetrahydro-1-benzothiophen-2-amine
SMILESNC1CC2C(C(F)(F)F)=CC=CC2S1
InChIInChI=1S/C9H10F3NS/c10-9(11,12)6-2-1-3-7-5(6)4-8(13)14-7/h1-3,5,7-8H,4,13H2
InChIKeyUQCPIYCQLAPUNR-UHFFFAOYSA-N
MW221.25 g/mol
LogP2.45
Rot. Bonds

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

4-(trifluoromethyl)-2,3,3a,7a-tetrahydro-1-benzothiophen-2-amine (PubChem CID 54238742) has the molecular formula C9H10F3NS and a molecular weight of 221.25 g/mol. Its IUPAC name is 4-(trifluoromethyl)-2,3,3a,7a-tetrahydro-1-benzothiophen-2-amine.

Molecular Properties

Compound Name4-(trifluoromethyl)-2,3,3a,7a-tetrahydro-1-benzothiophen-2-amine
PubChem CID54238742
Molecular FormulaC9H10F3NS
Molecular Weight221.25 g/mol
Exact Mass221.05
IUPAC Name4-(trifluoromethyl)-2,3,3a,7a-tetrahydro-1-benzothiophen-2-amine
SMILESNC1CC2C(C(F)(F)F)=CC=CC2S1
InChIInChI=1S/C9H10F3NS/c10-9(11,12)6-2-1-3-7-5(6)4-8(13)14-7/h1-3,5,7-8H,4,13H2
InChIKeyUQCPIYCQLAPUNR-UHFFFAOYSA-N
XLogP2.45
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.25
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-(trifluoromethyl)-2,3,3a,7a-tetrahydro-1-benzothiophen-2-amine?
The IUPAC name of 4-(trifluoromethyl)-2,3,3a,7a-tetrahydro-1-benzothiophen-2-amine (CID 54238742) is 4-(trifluoromethyl)-2,3,3a,7a-tetrahydro-1-benzothiophen-2-amine.
What is the SMILES notation for 4-(trifluoromethyl)-2,3,3a,7a-tetrahydro-1-benzothiophen-2-amine?
The canonical SMILES for 4-(trifluoromethyl)-2,3,3a,7a-tetrahydro-1-benzothiophen-2-amine is NC1CC2C(C(F)(F)F)=CC=CC2S1.
What is the InChIKey of 4-(trifluoromethyl)-2,3,3a,7a-tetrahydro-1-benzothiophen-2-amine?
The InChIKey is UQCPIYCQLAPUNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10F3NS/c10-9(11,12)6-2-1-3-7-5(6)4-8(13)14-7/h1-3,5,7-8H,4,13H2.
What are the key properties of 4-(trifluoromethyl)-2,3,3a,7a-tetrahydro-1-benzothiophen-2-amine?
4-(trifluoromethyl)-2,3,3a,7a-tetrahydro-1-benzothiophen-2-amine has a molecular weight of 221.25 g/mol, XLogP of 2.45, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(trifluoromethyl)-2,3,3a,7a-tetrahydro-1-benzothiophen-2-amine is sourced from PubChem (CID 54238742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).