7-[4-chloro-2-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydro-1,3-benzothiazol-2-amine

C14H12ClF3N2S — CID 79626367

IUPAC7-[4-chloro-2-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydro-1,3-benzothiazol-2-amine
SMILESNc1nc2c(s1)C(c1ccc(Cl)cc1C(F)(F)F)CCC2
InChIInChI=1S/C14H12ClF3N2S/c15-7-4-5-8(10(6-7)14(16,17)18)9-2-1-3-11-12(9)21-13(19)20-11/h4-6,9H,1-3H2,(H2,19,20)
InChIKeyJRJPWZVBBJSUSM-UHFFFAOYSA-N
MW332.78 g/mol
LogP4.87
Rot. Bonds1

About 7-[4-chloro-2-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydro-1,3-benzothiazol-2-amine

7-[4-chloro-2-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydro-1,3-benzothiazol-2-amine (PubChem CID 79626367) has the molecular formula C14H12ClF3N2S and a molecular weight of 332.78 g/mol. Its IUPAC name is 7-[4-chloro-2-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydro-1,3-benzothiazol-2-amine.

Molecular Properties

Compound Name7-[4-chloro-2-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydro-1,3-benzothiazol-2-amine
PubChem CID79626367
Molecular FormulaC14H12ClF3N2S
Molecular Weight332.78 g/mol
Exact Mass332.04
IUPAC Name7-[4-chloro-2-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydro-1,3-benzothiazol-2-amine
SMILESNc1nc2c(s1)C(c1ccc(Cl)cc1C(F)(F)F)CCC2
InChIInChI=1S/C14H12ClF3N2S/c15-7-4-5-8(10(6-7)14(16,17)18)9-2-1-3-11-12(9)21-13(19)20-11/h4-6,9H,1-3H2,(H2,19,20)
InChIKeyJRJPWZVBBJSUSM-UHFFFAOYSA-N
XLogP4.87
TPSA38.91 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.78
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 7-[4-chloro-2-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydro-1,3-benzothiazol-2-amine?
The IUPAC name of 7-[4-chloro-2-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydro-1,3-benzothiazol-2-amine (CID 79626367) is 7-[4-chloro-2-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydro-1,3-benzothiazol-2-amine.
What is the SMILES notation for 7-[4-chloro-2-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydro-1,3-benzothiazol-2-amine?
The canonical SMILES for 7-[4-chloro-2-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydro-1,3-benzothiazol-2-amine is Nc1nc2c(s1)C(c1ccc(Cl)cc1C(F)(F)F)CCC2.
What is the InChIKey of 7-[4-chloro-2-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydro-1,3-benzothiazol-2-amine?
The InChIKey is JRJPWZVBBJSUSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClF3N2S/c15-7-4-5-8(10(6-7)14(16,17)18)9-2-1-3-11-12(9)21-13(19)20-11/h4-6,9H,1-3H2,(H2,19,20).
What are the key properties of 7-[4-chloro-2-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydro-1,3-benzothiazol-2-amine?
7-[4-chloro-2-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydro-1,3-benzothiazol-2-amine has a molecular weight of 332.78 g/mol, XLogP of 4.87, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-chloro-2-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydro-1,3-benzothiazol-2-amine is sourced from PubChem (CID 79626367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).