N-(4,4,4-trifluorobutan-2-yl)-4a,5,6,7,8,8a-hexahydro-4H-3,1-benzothiazin-2-amine

C12H19F3N2S — CID 114179099

IUPACN-(4,4,4-trifluorobutan-2-yl)-4a,5,6,7,8,8a-hexahydro-4H-3,1-benzothiazin-2-amine
SMILESCC(CC(F)(F)F)NC1=NC2CCCCC2CS1
InChIInChI=1S/C12H19F3N2S/c1-8(6-12(13,14)15)16-11-17-10-5-3-2-4-9(10)7-18-11/h8-10H,2-7H2,1H3,(H,16,17)
InChIKeyAAUUMGDJGOIGKJ-UHFFFAOYSA-N
MW280.36 g/mol
LogP3.58
Rot. Bonds2

About N-(4,4,4-trifluorobutan-2-yl)-4a,5,6,7,8,8a-hexahydro-4H-3,1-benzothiazin-2-amine

N-(4,4,4-trifluorobutan-2-yl)-4a,5,6,7,8,8a-hexahydro-4H-3,1-benzothiazin-2-amine (PubChem CID 114179099) has the molecular formula C12H19F3N2S and a molecular weight of 280.36 g/mol. Its IUPAC name is N-(4,4,4-trifluorobutan-2-yl)-4a,5,6,7,8,8a-hexahydro-4H-3,1-benzothiazin-2-amine.

Molecular Properties

Compound NameN-(4,4,4-trifluorobutan-2-yl)-4a,5,6,7,8,8a-hexahydro-4H-3,1-benzothiazin-2-amine
PubChem CID114179099
Molecular FormulaC12H19F3N2S
Molecular Weight280.36 g/mol
Exact Mass280.12
IUPAC NameN-(4,4,4-trifluorobutan-2-yl)-4a,5,6,7,8,8a-hexahydro-4H-3,1-benzothiazin-2-amine
SMILESCC(CC(F)(F)F)NC1=NC2CCCCC2CS1
InChIInChI=1S/C12H19F3N2S/c1-8(6-12(13,14)15)16-11-17-10-5-3-2-4-9(10)7-18-11/h8-10H,2-7H2,1H3,(H,16,17)
InChIKeyAAUUMGDJGOIGKJ-UHFFFAOYSA-N
XLogP3.58
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.36
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-(4,4,4-trifluorobutan-2-yl)-4a,5,6,7,8,8a-hexahydro-4H-3,1-benzothiazin-2-amine?
The IUPAC name of N-(4,4,4-trifluorobutan-2-yl)-4a,5,6,7,8,8a-hexahydro-4H-3,1-benzothiazin-2-amine (CID 114179099) is N-(4,4,4-trifluorobutan-2-yl)-4a,5,6,7,8,8a-hexahydro-4H-3,1-benzothiazin-2-amine.
What is the SMILES notation for N-(4,4,4-trifluorobutan-2-yl)-4a,5,6,7,8,8a-hexahydro-4H-3,1-benzothiazin-2-amine?
The canonical SMILES for N-(4,4,4-trifluorobutan-2-yl)-4a,5,6,7,8,8a-hexahydro-4H-3,1-benzothiazin-2-amine is CC(CC(F)(F)F)NC1=NC2CCCCC2CS1.
What is the InChIKey of N-(4,4,4-trifluorobutan-2-yl)-4a,5,6,7,8,8a-hexahydro-4H-3,1-benzothiazin-2-amine?
The InChIKey is AAUUMGDJGOIGKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19F3N2S/c1-8(6-12(13,14)15)16-11-17-10-5-3-2-4-9(10)7-18-11/h8-10H,2-7H2,1H3,(H,16,17).
What are the key properties of N-(4,4,4-trifluorobutan-2-yl)-4a,5,6,7,8,8a-hexahydro-4H-3,1-benzothiazin-2-amine?
N-(4,4,4-trifluorobutan-2-yl)-4a,5,6,7,8,8a-hexahydro-4H-3,1-benzothiazin-2-amine has a molecular weight of 280.36 g/mol, XLogP of 3.58, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4,4,4-trifluorobutan-2-yl)-4a,5,6,7,8,8a-hexahydro-4H-3,1-benzothiazin-2-amine is sourced from PubChem (CID 114179099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).