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

C14H16F2N2OS — CID 71268737

IUPAC(4aR,6R,8aS)-6-(fluoromethyl)-8a-(2-fluorophenyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine
SMILESNC1=N[C@@]2(c3ccccc3F)CO[C@@H](CF)C[C@H]2CS1
InChIInChI=1S/C14H16F2N2OS/c15-6-10-5-9-7-20-13(17)18-14(9,8-19-10)11-3-1-2-4-12(11)16/h1-4,9-10H,5-8H2,(H2,17,18)/t9-,10+,14-/m0/s1
InChIKeyNWEXGZFJCUONNX-RBZYPMLTSA-N
MW298.36 g/mol
LogP2.46
Rot. Bonds2

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

(4aR,6R,8aS)-6-(fluoromethyl)-8a-(2-fluorophenyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine (PubChem CID 71268737) has the molecular formula C14H16F2N2OS and a molecular weight of 298.36 g/mol. Its IUPAC name is (4aR,6R,8aS)-6-(fluoromethyl)-8a-(2-fluorophenyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine.

Molecular Properties

Compound Name(4aR,6R,8aS)-6-(fluoromethyl)-8a-(2-fluorophenyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine
PubChem CID71268737
Molecular FormulaC14H16F2N2OS
Molecular Weight298.36 g/mol
Exact Mass298.10
IUPAC Name(4aR,6R,8aS)-6-(fluoromethyl)-8a-(2-fluorophenyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine
SMILESNC1=N[C@@]2(c3ccccc3F)CO[C@@H](CF)C[C@H]2CS1
InChIInChI=1S/C14H16F2N2OS/c15-6-10-5-9-7-20-13(17)18-14(9,8-19-10)11-3-1-2-4-12(11)16/h1-4,9-10H,5-8H2,(H2,17,18)/t9-,10+,14-/m0/s1
InChIKeyNWEXGZFJCUONNX-RBZYPMLTSA-N
XLogP2.46
TPSA47.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.36
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (4aR,6R,8aS)-6-(fluoromethyl)-8a-(2-fluorophenyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine?
The IUPAC name of (4aR,6R,8aS)-6-(fluoromethyl)-8a-(2-fluorophenyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine (CID 71268737) is (4aR,6R,8aS)-6-(fluoromethyl)-8a-(2-fluorophenyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine.
What is the SMILES notation for (4aR,6R,8aS)-6-(fluoromethyl)-8a-(2-fluorophenyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine?
The canonical SMILES for (4aR,6R,8aS)-6-(fluoromethyl)-8a-(2-fluorophenyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine is NC1=N[C@@]2(c3ccccc3F)CO[C@@H](CF)C[C@H]2CS1.
What is the InChIKey of (4aR,6R,8aS)-6-(fluoromethyl)-8a-(2-fluorophenyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine?
The InChIKey is NWEXGZFJCUONNX-RBZYPMLTSA-N. The full InChI is InChI=1S/C14H16F2N2OS/c15-6-10-5-9-7-20-13(17)18-14(9,8-19-10)11-3-1-2-4-12(11)16/h1-4,9-10H,5-8H2,(H2,17,18)/t9-,10+,14-/m0/s1.
What are the key properties of (4aR,6R,8aS)-6-(fluoromethyl)-8a-(2-fluorophenyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine?
(4aR,6R,8aS)-6-(fluoromethyl)-8a-(2-fluorophenyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine has a molecular weight of 298.36 g/mol, XLogP of 2.46, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,6R,8aS)-6-(fluoromethyl)-8a-(2-fluorophenyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine is sourced from PubChem (CID 71268737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).