(4aR,8aS)-8a-[2-(trifluoromethoxy)phenyl]-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine

C14H15F3N2O2S — CID 59281187

IUPAC(4aR,8aS)-8a-[2-(trifluoromethoxy)phenyl]-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine
SMILESNC1=N[C@@]2(c3ccccc3OC(F)(F)F)COCC[C@H]2CS1
InChIInChI=1S/C14H15F3N2O2S/c15-14(16,17)21-11-4-2-1-3-10(11)13-8-20-6-5-9(13)7-22-12(18)19-13/h1-4,9H,5-8H2,(H2,18,19)/t9-,13-/m0/s1
InChIKeyTTZTYQQZJBBUDI-ZANVPECISA-N
MW332.35 g/mol
LogP2.88
Rot. Bonds2

About (4aR,8aS)-8a-[2-(trifluoromethoxy)phenyl]-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine

(4aR,8aS)-8a-[2-(trifluoromethoxy)phenyl]-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine (PubChem CID 59281187) has the molecular formula C14H15F3N2O2S and a molecular weight of 332.35 g/mol. Its IUPAC name is (4aR,8aS)-8a-[2-(trifluoromethoxy)phenyl]-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine.

Molecular Properties

Compound Name(4aR,8aS)-8a-[2-(trifluoromethoxy)phenyl]-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine
PubChem CID59281187
Molecular FormulaC14H15F3N2O2S
Molecular Weight332.35 g/mol
Exact Mass332.08
IUPAC Name(4aR,8aS)-8a-[2-(trifluoromethoxy)phenyl]-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine
SMILESNC1=N[C@@]2(c3ccccc3OC(F)(F)F)COCC[C@H]2CS1
InChIInChI=1S/C14H15F3N2O2S/c15-14(16,17)21-11-4-2-1-3-10(11)13-8-20-6-5-9(13)7-22-12(18)19-13/h1-4,9H,5-8H2,(H2,18,19)/t9-,13-/m0/s1
InChIKeyTTZTYQQZJBBUDI-ZANVPECISA-N
XLogP2.88
TPSA56.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.35
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (4aR,8aS)-8a-[2-(trifluoromethoxy)phenyl]-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine?
The IUPAC name of (4aR,8aS)-8a-[2-(trifluoromethoxy)phenyl]-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine (CID 59281187) is (4aR,8aS)-8a-[2-(trifluoromethoxy)phenyl]-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine.
What is the SMILES notation for (4aR,8aS)-8a-[2-(trifluoromethoxy)phenyl]-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine?
The canonical SMILES for (4aR,8aS)-8a-[2-(trifluoromethoxy)phenyl]-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine is NC1=N[C@@]2(c3ccccc3OC(F)(F)F)COCC[C@H]2CS1.
What is the InChIKey of (4aR,8aS)-8a-[2-(trifluoromethoxy)phenyl]-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine?
The InChIKey is TTZTYQQZJBBUDI-ZANVPECISA-N. The full InChI is InChI=1S/C14H15F3N2O2S/c15-14(16,17)21-11-4-2-1-3-10(11)13-8-20-6-5-9(13)7-22-12(18)19-13/h1-4,9H,5-8H2,(H2,18,19)/t9-,13-/m0/s1.
What are the key properties of (4aR,8aS)-8a-[2-(trifluoromethoxy)phenyl]-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine?
(4aR,8aS)-8a-[2-(trifluoromethoxy)phenyl]-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine has a molecular weight of 332.35 g/mol, XLogP of 2.88, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,8aS)-8a-[2-(trifluoromethoxy)phenyl]-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine is sourced from PubChem (CID 59281187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).