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

C15H17F3N2S — CID 115066701

IUPAC[2-[2-(trifluoromethyl)phenyl]-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazol-6-yl]methanamine
SMILESNCC1CCC2N=C(c3ccccc3C(F)(F)F)SC2C1
InChIInChI=1S/C15H17F3N2S/c16-15(17,18)11-4-2-1-3-10(11)14-20-12-6-5-9(8-19)7-13(12)21-14/h1-4,9,12-13H,5-8,19H2
InChIKeyLNQNCEOJHYXVCI-UHFFFAOYSA-N
MW314.38 g/mol
LogP3.69
Rot. Bonds2

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

[2-[2-(trifluoromethyl)phenyl]-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazol-6-yl]methanamine (PubChem CID 115066701) has the molecular formula C15H17F3N2S and a molecular weight of 314.38 g/mol. Its IUPAC name is [2-[2-(trifluoromethyl)phenyl]-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazol-6-yl]methanamine.

Molecular Properties

Compound Name[2-[2-(trifluoromethyl)phenyl]-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazol-6-yl]methanamine
PubChem CID115066701
Molecular FormulaC15H17F3N2S
Molecular Weight314.38 g/mol
Exact Mass314.11
IUPAC Name[2-[2-(trifluoromethyl)phenyl]-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazol-6-yl]methanamine
SMILESNCC1CCC2N=C(c3ccccc3C(F)(F)F)SC2C1
InChIInChI=1S/C15H17F3N2S/c16-15(17,18)11-4-2-1-3-10(11)14-20-12-6-5-9(8-19)7-13(12)21-14/h1-4,9,12-13H,5-8,19H2
InChIKeyLNQNCEOJHYXVCI-UHFFFAOYSA-N
XLogP3.69
TPSA38.38 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.38
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [2-[2-(trifluoromethyl)phenyl]-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazol-6-yl]methanamine?
The IUPAC name of [2-[2-(trifluoromethyl)phenyl]-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazol-6-yl]methanamine (CID 115066701) is [2-[2-(trifluoromethyl)phenyl]-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazol-6-yl]methanamine.
What is the SMILES notation for [2-[2-(trifluoromethyl)phenyl]-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazol-6-yl]methanamine?
The canonical SMILES for [2-[2-(trifluoromethyl)phenyl]-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazol-6-yl]methanamine is NCC1CCC2N=C(c3ccccc3C(F)(F)F)SC2C1.
What is the InChIKey of [2-[2-(trifluoromethyl)phenyl]-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazol-6-yl]methanamine?
The InChIKey is LNQNCEOJHYXVCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17F3N2S/c16-15(17,18)11-4-2-1-3-10(11)14-20-12-6-5-9(8-19)7-13(12)21-14/h1-4,9,12-13H,5-8,19H2.
What are the key properties of [2-[2-(trifluoromethyl)phenyl]-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazol-6-yl]methanamine?
[2-[2-(trifluoromethyl)phenyl]-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazol-6-yl]methanamine has a molecular weight of 314.38 g/mol, XLogP of 3.69, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-(trifluoromethyl)phenyl]-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazol-6-yl]methanamine is sourced from PubChem (CID 115066701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).