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

C15H15F3N2S — CID 62079868

IUPACN-methyl-2-[3-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydro-1,3-benzothiazol-7-amine
SMILESCNC1CCCc2nc(-c3cccc(C(F)(F)F)c3)sc21
InChIInChI=1S/C15H15F3N2S/c1-19-11-6-3-7-12-13(11)21-14(20-12)9-4-2-5-10(8-9)15(16,17)18/h2,4-5,8,11,19H,3,6-7H2,1H3
InChIKeyJDLIVAWDAGTALH-UHFFFAOYSA-N
MW312.36 g/mol
LogP4.43
Rot. Bonds2

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

N-methyl-2-[3-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydro-1,3-benzothiazol-7-amine (PubChem CID 62079868) has the molecular formula C15H15F3N2S and a molecular weight of 312.36 g/mol. Its IUPAC name is N-methyl-2-[3-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydro-1,3-benzothiazol-7-amine.

Molecular Properties

Compound NameN-methyl-2-[3-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydro-1,3-benzothiazol-7-amine
PubChem CID62079868
Molecular FormulaC15H15F3N2S
Molecular Weight312.36 g/mol
Exact Mass312.09
IUPAC NameN-methyl-2-[3-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydro-1,3-benzothiazol-7-amine
SMILESCNC1CCCc2nc(-c3cccc(C(F)(F)F)c3)sc21
InChIInChI=1S/C15H15F3N2S/c1-19-11-6-3-7-12-13(11)21-14(20-12)9-4-2-5-10(8-9)15(16,17)18/h2,4-5,8,11,19H,3,6-7H2,1H3
InChIKeyJDLIVAWDAGTALH-UHFFFAOYSA-N
XLogP4.43
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.36
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-methyl-2-[3-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydro-1,3-benzothiazol-7-amine?
The IUPAC name of N-methyl-2-[3-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydro-1,3-benzothiazol-7-amine (CID 62079868) is N-methyl-2-[3-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydro-1,3-benzothiazol-7-amine.
What is the SMILES notation for N-methyl-2-[3-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydro-1,3-benzothiazol-7-amine?
The canonical SMILES for N-methyl-2-[3-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydro-1,3-benzothiazol-7-amine is CNC1CCCc2nc(-c3cccc(C(F)(F)F)c3)sc21.
What is the InChIKey of N-methyl-2-[3-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydro-1,3-benzothiazol-7-amine?
The InChIKey is JDLIVAWDAGTALH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15F3N2S/c1-19-11-6-3-7-12-13(11)21-14(20-12)9-4-2-5-10(8-9)15(16,17)18/h2,4-5,8,11,19H,3,6-7H2,1H3.
What are the key properties of N-methyl-2-[3-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydro-1,3-benzothiazol-7-amine?
N-methyl-2-[3-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydro-1,3-benzothiazol-7-amine has a molecular weight of 312.36 g/mol, XLogP of 4.43, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-2-[3-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydro-1,3-benzothiazol-7-amine is sourced from PubChem (CID 62079868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).