2-[4-(trifluoromethyl)phenyl]-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazol-6-ol

C14H14F3NOS — CID 115066719

IUPAC2-[4-(trifluoromethyl)phenyl]-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazol-6-ol
SMILESOC1CCC2N=C(c3ccc(C(F)(F)F)cc3)SC2C1
InChIInChI=1S/C14H14F3NOS/c15-14(16,17)9-3-1-8(2-4-9)13-18-11-6-5-10(19)7-12(11)20-13/h1-4,10-12,19H,5-7H2
InChIKeyUZGFFLAQALHQBN-UHFFFAOYSA-N
MW301.33 g/mol
LogP3.48
Rot. Bonds1

About 2-[4-(trifluoromethyl)phenyl]-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazol-6-ol

2-[4-(trifluoromethyl)phenyl]-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazol-6-ol (PubChem CID 115066719) has the molecular formula C14H14F3NOS and a molecular weight of 301.33 g/mol. Its IUPAC name is 2-[4-(trifluoromethyl)phenyl]-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazol-6-ol.

Molecular Properties

Compound Name2-[4-(trifluoromethyl)phenyl]-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazol-6-ol
PubChem CID115066719
Molecular FormulaC14H14F3NOS
Molecular Weight301.33 g/mol
Exact Mass301.07
IUPAC Name2-[4-(trifluoromethyl)phenyl]-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazol-6-ol
SMILESOC1CCC2N=C(c3ccc(C(F)(F)F)cc3)SC2C1
InChIInChI=1S/C14H14F3NOS/c15-14(16,17)9-3-1-8(2-4-9)13-18-11-6-5-10(19)7-12(11)20-13/h1-4,10-12,19H,5-7H2
InChIKeyUZGFFLAQALHQBN-UHFFFAOYSA-N
XLogP3.48
TPSA32.59 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.33
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-[4-(trifluoromethyl)phenyl]-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazol-6-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[4-(trifluoromethyl)phenyl]-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazol-6-ol?
The IUPAC name of 2-[4-(trifluoromethyl)phenyl]-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazol-6-ol (CID 115066719) is 2-[4-(trifluoromethyl)phenyl]-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazol-6-ol.
What is the SMILES notation for 2-[4-(trifluoromethyl)phenyl]-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazol-6-ol?
The canonical SMILES for 2-[4-(trifluoromethyl)phenyl]-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazol-6-ol is OC1CCC2N=C(c3ccc(C(F)(F)F)cc3)SC2C1.
What is the InChIKey of 2-[4-(trifluoromethyl)phenyl]-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazol-6-ol?
The InChIKey is UZGFFLAQALHQBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14F3NOS/c15-14(16,17)9-3-1-8(2-4-9)13-18-11-6-5-10(19)7-12(11)20-13/h1-4,10-12,19H,5-7H2.
What are the key properties of 2-[4-(trifluoromethyl)phenyl]-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazol-6-ol?
2-[4-(trifluoromethyl)phenyl]-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazol-6-ol has a molecular weight of 301.33 g/mol, XLogP of 3.48, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(trifluoromethyl)phenyl]-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazol-6-ol is sourced from PubChem (CID 115066719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).