N-(2,2-difluoroethyl)-4-propan-2-yl-1,3-thiazinan-2-imine

C9H16F2N2S — CID 136848382

IUPACN-(2,2-difluoroethyl)-4-propan-2-yl-1,3-thiazinan-2-imine
SMILESCC(C)C1CCS/C(=N\CC(F)F)N1
InChIInChI=1S/C9H16F2N2S/c1-6(2)7-3-4-14-9(13-7)12-5-8(10)11/h6-8H,3-5H2,1-2H3,(H,12,13)
InChIKeyHMGSHGXVONFVQD-UHFFFAOYSA-N
MW222.30 g/mol
LogP2.36
Rot. Bonds3

About N-(2,2-difluoroethyl)-4-propan-2-yl-1,3-thiazinan-2-imine

N-(2,2-difluoroethyl)-4-propan-2-yl-1,3-thiazinan-2-imine (PubChem CID 136848382) has the molecular formula C9H16F2N2S and a molecular weight of 222.30 g/mol. Its IUPAC name is N-(2,2-difluoroethyl)-4-propan-2-yl-1,3-thiazinan-2-imine.

Molecular Properties

Compound NameN-(2,2-difluoroethyl)-4-propan-2-yl-1,3-thiazinan-2-imine
PubChem CID136848382
Molecular FormulaC9H16F2N2S
Molecular Weight222.30 g/mol
Exact Mass222.10
IUPAC NameN-(2,2-difluoroethyl)-4-propan-2-yl-1,3-thiazinan-2-imine
SMILESCC(C)C1CCS/C(=N\CC(F)F)N1
InChIInChI=1S/C9H16F2N2S/c1-6(2)7-3-4-14-9(13-7)12-5-8(10)11/h6-8H,3-5H2,1-2H3,(H,12,13)
InChIKeyHMGSHGXVONFVQD-UHFFFAOYSA-N
XLogP2.36
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.30
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(2,2-difluoroethyl)-4-propan-2-yl-1,3-thiazinan-2-imine?
The IUPAC name of N-(2,2-difluoroethyl)-4-propan-2-yl-1,3-thiazinan-2-imine (CID 136848382) is N-(2,2-difluoroethyl)-4-propan-2-yl-1,3-thiazinan-2-imine.
What is the SMILES notation for N-(2,2-difluoroethyl)-4-propan-2-yl-1,3-thiazinan-2-imine?
The canonical SMILES for N-(2,2-difluoroethyl)-4-propan-2-yl-1,3-thiazinan-2-imine is CC(C)C1CCS/C(=N\CC(F)F)N1.
What is the InChIKey of N-(2,2-difluoroethyl)-4-propan-2-yl-1,3-thiazinan-2-imine?
The InChIKey is HMGSHGXVONFVQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16F2N2S/c1-6(2)7-3-4-14-9(13-7)12-5-8(10)11/h6-8H,3-5H2,1-2H3,(H,12,13).
What are the key properties of N-(2,2-difluoroethyl)-4-propan-2-yl-1,3-thiazinan-2-imine?
N-(2,2-difluoroethyl)-4-propan-2-yl-1,3-thiazinan-2-imine has a molecular weight of 222.30 g/mol, XLogP of 2.36, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,2-difluoroethyl)-4-propan-2-yl-1,3-thiazinan-2-imine is sourced from PubChem (CID 136848382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).