N-[2-(1,1-dioxo-1,4-thiazinan-3-yl)ethyl]-2,2,2-trifluoroethanamine

C8H15F3N2O2S — CID 80522119

IUPACN-[2-(1,1-dioxo-1,4-thiazinan-3-yl)ethyl]-2,2,2-trifluoroethanamine
SMILESO=S1(=O)CCNC(CCNCC(F)(F)F)C1
InChIInChI=1S/C8H15F3N2O2S/c9-8(10,11)6-12-2-1-7-5-16(14,15)4-3-13-7/h7,12-13H,1-6H2
InChIKeySHFFGHSEZQRHSX-UHFFFAOYSA-N
MW260.28 g/mol
LogP-0.09
Rot. Bonds4

About N-[2-(1,1-dioxo-1,4-thiazinan-3-yl)ethyl]-2,2,2-trifluoroethanamine

N-[2-(1,1-dioxo-1,4-thiazinan-3-yl)ethyl]-2,2,2-trifluoroethanamine (PubChem CID 80522119) has the molecular formula C8H15F3N2O2S and a molecular weight of 260.28 g/mol. Its IUPAC name is N-[2-(1,1-dioxo-1,4-thiazinan-3-yl)ethyl]-2,2,2-trifluoroethanamine.

Molecular Properties

Compound NameN-[2-(1,1-dioxo-1,4-thiazinan-3-yl)ethyl]-2,2,2-trifluoroethanamine
PubChem CID80522119
Molecular FormulaC8H15F3N2O2S
Molecular Weight260.28 g/mol
Exact Mass260.08
IUPAC NameN-[2-(1,1-dioxo-1,4-thiazinan-3-yl)ethyl]-2,2,2-trifluoroethanamine
SMILESO=S1(=O)CCNC(CCNCC(F)(F)F)C1
InChIInChI=1S/C8H15F3N2O2S/c9-8(10,11)6-12-2-1-7-5-16(14,15)4-3-13-7/h7,12-13H,1-6H2
InChIKeySHFFGHSEZQRHSX-UHFFFAOYSA-N
XLogP-0.09
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.28
LogP ≤ 5-0.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2,2,2-trifluoro-N-piperidin-4-ylethanesulfonamide
CID 69031785
2-ethylsulfonyl-4,4,4-trifluoro-1-N-methylbutane-1,3-diamine
CID 122651177
4-(1,1,2,2,3,3,4,4,4-Nonafluorobutylsulfonyl)piperidine
CID 151163916
4-[(2,2,2-Trifluoroethyl)amino]-1lambda6-thiane-1,1-dione
CID 43511410
3-(1,1-Dioxo-1,4-thiazinan-4-yl)-4,4,4-trifluorobutan-1-amine
CID 43753172
N-(1,1-dioxothiolan-3-yl)-1-(2,2,2-trifluoroethyl)piperidin-4-amine
CID 43757115
N-(1,1-dioxothian-4-yl)-1-(2,2,2-trifluoroethyl)piperidin-4-amine
CID 43778677
N-(3-methylsulfonylpropyl)-1-(2,2,2-trifluoroethyl)piperidin-4-amine
CID 54905511
N-(2-methylsulfonylethyl)-1-(2,2,2-trifluoroethyl)piperidin-4-amine
CID 54932638
4-[(2,2-Difluoroethyl)amino]-1lambda6-thiane-1,1-dione
CID 60921636
N-[(1,1-dioxothiolan-3-yl)methyl]-1-(2,2,2-trifluoroethyl)piperidin-4-amine
CID 61058873
4,4,4-Trifluoro-3-(1-oxo-1,4-thiazinan-4-yl)butan-1-amine
CID 61555056

Frequently Asked Questions

What is the IUPAC name of N-[2-(1,1-dioxo-1,4-thiazinan-3-yl)ethyl]-2,2,2-trifluoroethanamine?
The IUPAC name of N-[2-(1,1-dioxo-1,4-thiazinan-3-yl)ethyl]-2,2,2-trifluoroethanamine (CID 80522119) is N-[2-(1,1-dioxo-1,4-thiazinan-3-yl)ethyl]-2,2,2-trifluoroethanamine.
What is the SMILES notation for N-[2-(1,1-dioxo-1,4-thiazinan-3-yl)ethyl]-2,2,2-trifluoroethanamine?
The canonical SMILES for N-[2-(1,1-dioxo-1,4-thiazinan-3-yl)ethyl]-2,2,2-trifluoroethanamine is O=S1(=O)CCNC(CCNCC(F)(F)F)C1.
What is the InChIKey of N-[2-(1,1-dioxo-1,4-thiazinan-3-yl)ethyl]-2,2,2-trifluoroethanamine?
The InChIKey is SHFFGHSEZQRHSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15F3N2O2S/c9-8(10,11)6-12-2-1-7-5-16(14,15)4-3-13-7/h7,12-13H,1-6H2.
What are the key properties of N-[2-(1,1-dioxo-1,4-thiazinan-3-yl)ethyl]-2,2,2-trifluoroethanamine?
N-[2-(1,1-dioxo-1,4-thiazinan-3-yl)ethyl]-2,2,2-trifluoroethanamine has a molecular weight of 260.28 g/mol, XLogP of -0.09, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1,1-dioxo-1,4-thiazinan-3-yl)ethyl]-2,2,2-trifluoroethanamine is sourced from PubChem (CID 80522119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).