(4aS,5S,7aS)-7a-(5-amino-2,3-difluorophenyl)-5-(fluoromethyl)-4,4a,5,7-tetrahydrofuro[3,4-e][1,3]thiazin-2-amine

C13H14F3N3OS — CID 70559014

IUPAC(4aS,5S,7aS)-7a-(5-amino-2,3-difluorophenyl)-5-(fluoromethyl)-4,4a,5,7-tetrahydrofuro[3,4-e][1,3]thiazin-2-amine
SMILESNC1=NC[C@H]2[C@@H](CF)OC[C@]2(c2cc(N)cc(F)c2F)S1
InChIInChI=1S/C13H14F3N3OS/c14-3-10-8-4-19-12(18)21-13(8,5-20-10)7-1-6(17)2-9(15)11(7)16/h1-2,8,10H,3-5,17H2,(H2,18,19)/t8-,10+,13+/m0/s1
InChIKeyXVPWYADOKXBSOC-IYYTYJHQSA-N
MW317.34 g/mol
LogP1.79
Rot. Bonds2

About (4aS,5S,7aS)-7a-(5-amino-2,3-difluorophenyl)-5-(fluoromethyl)-4,4a,5,7-tetrahydrofuro[3,4-e][1,3]thiazin-2-amine

(4aS,5S,7aS)-7a-(5-amino-2,3-difluorophenyl)-5-(fluoromethyl)-4,4a,5,7-tetrahydrofuro[3,4-e][1,3]thiazin-2-amine (PubChem CID 70559014) has the molecular formula C13H14F3N3OS and a molecular weight of 317.34 g/mol. Its IUPAC name is (4aS,5S,7aS)-7a-(5-amino-2,3-difluorophenyl)-5-(fluoromethyl)-4,4a,5,7-tetrahydrofuro[3,4-e][1,3]thiazin-2-amine.

Molecular Properties

Compound Name(4aS,5S,7aS)-7a-(5-amino-2,3-difluorophenyl)-5-(fluoromethyl)-4,4a,5,7-tetrahydrofuro[3,4-e][1,3]thiazin-2-amine
PubChem CID70559014
Molecular FormulaC13H14F3N3OS
Molecular Weight317.34 g/mol
Exact Mass317.08
IUPAC Name(4aS,5S,7aS)-7a-(5-amino-2,3-difluorophenyl)-5-(fluoromethyl)-4,4a,5,7-tetrahydrofuro[3,4-e][1,3]thiazin-2-amine
SMILESNC1=NC[C@H]2[C@@H](CF)OC[C@]2(c2cc(N)cc(F)c2F)S1
InChIInChI=1S/C13H14F3N3OS/c14-3-10-8-4-19-12(18)21-13(8,5-20-10)7-1-6(17)2-9(15)11(7)16/h1-2,8,10H,3-5,17H2,(H2,18,19)/t8-,10+,13+/m0/s1
InChIKeyXVPWYADOKXBSOC-IYYTYJHQSA-N
XLogP1.79
TPSA73.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.34
LogP ≤ 51.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4aS,5S,7aS)-7a-(5-amino-2,3-difluorophenyl)-5-(fluoromethyl)-4,4a,5,7-tetrahydrofuro[3,4-e][1,3]thiazin-2-amine?
The IUPAC name of (4aS,5S,7aS)-7a-(5-amino-2,3-difluorophenyl)-5-(fluoromethyl)-4,4a,5,7-tetrahydrofuro[3,4-e][1,3]thiazin-2-amine (CID 70559014) is (4aS,5S,7aS)-7a-(5-amino-2,3-difluorophenyl)-5-(fluoromethyl)-4,4a,5,7-tetrahydrofuro[3,4-e][1,3]thiazin-2-amine.
What is the SMILES notation for (4aS,5S,7aS)-7a-(5-amino-2,3-difluorophenyl)-5-(fluoromethyl)-4,4a,5,7-tetrahydrofuro[3,4-e][1,3]thiazin-2-amine?
The canonical SMILES for (4aS,5S,7aS)-7a-(5-amino-2,3-difluorophenyl)-5-(fluoromethyl)-4,4a,5,7-tetrahydrofuro[3,4-e][1,3]thiazin-2-amine is NC1=NC[C@H]2[C@@H](CF)OC[C@]2(c2cc(N)cc(F)c2F)S1.
What is the InChIKey of (4aS,5S,7aS)-7a-(5-amino-2,3-difluorophenyl)-5-(fluoromethyl)-4,4a,5,7-tetrahydrofuro[3,4-e][1,3]thiazin-2-amine?
The InChIKey is XVPWYADOKXBSOC-IYYTYJHQSA-N. The full InChI is InChI=1S/C13H14F3N3OS/c14-3-10-8-4-19-12(18)21-13(8,5-20-10)7-1-6(17)2-9(15)11(7)16/h1-2,8,10H,3-5,17H2,(H2,18,19)/t8-,10+,13+/m0/s1.
What are the key properties of (4aS,5S,7aS)-7a-(5-amino-2,3-difluorophenyl)-5-(fluoromethyl)-4,4a,5,7-tetrahydrofuro[3,4-e][1,3]thiazin-2-amine?
(4aS,5S,7aS)-7a-(5-amino-2,3-difluorophenyl)-5-(fluoromethyl)-4,4a,5,7-tetrahydrofuro[3,4-e][1,3]thiazin-2-amine has a molecular weight of 317.34 g/mol, XLogP of 1.79, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,5S,7aS)-7a-(5-amino-2,3-difluorophenyl)-5-(fluoromethyl)-4,4a,5,7-tetrahydrofuro[3,4-e][1,3]thiazin-2-amine is sourced from PubChem (CID 70559014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).