2-(trifluoromethyl)-4,5,6,7-tetrahydro-1,3-benzothiazole

C8H8F3NS — CID 90713387

IUPAC2-(trifluoromethyl)-4,5,6,7-tetrahydro-1,3-benzothiazole
SMILESFC(F)(F)c1nc2c(s1)CCCC2
InChIInChI=1S/C8H8F3NS/c9-8(10,11)7-12-5-3-1-2-4-6(5)13-7/h1-4H2
InChIKeyRTHHYASYAKMQPD-UHFFFAOYSA-N
MW207.22 g/mol
LogP3.04
Rot. Bonds

About 2-(trifluoromethyl)-4,5,6,7-tetrahydro-1,3-benzothiazole

2-(trifluoromethyl)-4,5,6,7-tetrahydro-1,3-benzothiazole (PubChem CID 90713387) has the molecular formula C8H8F3NS and a molecular weight of 207.22 g/mol. Its IUPAC name is 2-(trifluoromethyl)-4,5,6,7-tetrahydro-1,3-benzothiazole.

Molecular Properties

Compound Name2-(trifluoromethyl)-4,5,6,7-tetrahydro-1,3-benzothiazole
PubChem CID90713387
Molecular FormulaC8H8F3NS
Molecular Weight207.22 g/mol
Exact Mass207.03
IUPAC Name2-(trifluoromethyl)-4,5,6,7-tetrahydro-1,3-benzothiazole
SMILESFC(F)(F)c1nc2c(s1)CCCC2
InChIInChI=1S/C8H8F3NS/c9-8(10,11)7-12-5-3-1-2-4-6(5)13-7/h1-4H2
InChIKeyRTHHYASYAKMQPD-UHFFFAOYSA-N
XLogP3.04
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.22
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(trifluoromethyl)-4,5,6,7-tetrahydro-1,3-benzothiazole?
The IUPAC name of 2-(trifluoromethyl)-4,5,6,7-tetrahydro-1,3-benzothiazole (CID 90713387) is 2-(trifluoromethyl)-4,5,6,7-tetrahydro-1,3-benzothiazole.
What is the SMILES notation for 2-(trifluoromethyl)-4,5,6,7-tetrahydro-1,3-benzothiazole?
The canonical SMILES for 2-(trifluoromethyl)-4,5,6,7-tetrahydro-1,3-benzothiazole is FC(F)(F)c1nc2c(s1)CCCC2.
What is the InChIKey of 2-(trifluoromethyl)-4,5,6,7-tetrahydro-1,3-benzothiazole?
The InChIKey is RTHHYASYAKMQPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8F3NS/c9-8(10,11)7-12-5-3-1-2-4-6(5)13-7/h1-4H2.
What are the key properties of 2-(trifluoromethyl)-4,5,6,7-tetrahydro-1,3-benzothiazole?
2-(trifluoromethyl)-4,5,6,7-tetrahydro-1,3-benzothiazole has a molecular weight of 207.22 g/mol, XLogP of 3.04, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(trifluoromethyl)-4,5,6,7-tetrahydro-1,3-benzothiazole is sourced from PubChem (CID 90713387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).