4-propan-2-yl-N-(5,5,5-trifluoropentyl)-1,3-thiazinan-2-imine

C12H21F3N2S — CID 136993394

IUPAC4-propan-2-yl-N-(5,5,5-trifluoropentyl)-1,3-thiazinan-2-imine
SMILESCC(C)C1CCS/C(=N\CCCCC(F)(F)F)N1
InChIInChI=1S/C12H21F3N2S/c1-9(2)10-5-8-18-11(17-10)16-7-4-3-6-12(13,14)15/h9-10H,3-8H2,1-2H3,(H,16,17)
InChIKeyPLZLFYUGKUIKQM-UHFFFAOYSA-N
MW282.38 g/mol
LogP3.83
Rot. Bonds5

About 4-propan-2-yl-N-(5,5,5-trifluoropentyl)-1,3-thiazinan-2-imine

4-propan-2-yl-N-(5,5,5-trifluoropentyl)-1,3-thiazinan-2-imine (PubChem CID 136993394) has the molecular formula C12H21F3N2S and a molecular weight of 282.38 g/mol. Its IUPAC name is 4-propan-2-yl-N-(5,5,5-trifluoropentyl)-1,3-thiazinan-2-imine.

Molecular Properties

Compound Name4-propan-2-yl-N-(5,5,5-trifluoropentyl)-1,3-thiazinan-2-imine
PubChem CID136993394
Molecular FormulaC12H21F3N2S
Molecular Weight282.38 g/mol
Exact Mass282.14
IUPAC Name4-propan-2-yl-N-(5,5,5-trifluoropentyl)-1,3-thiazinan-2-imine
SMILESCC(C)C1CCS/C(=N\CCCCC(F)(F)F)N1
InChIInChI=1S/C12H21F3N2S/c1-9(2)10-5-8-18-11(17-10)16-7-4-3-6-12(13,14)15/h9-10H,3-8H2,1-2H3,(H,16,17)
InChIKeyPLZLFYUGKUIKQM-UHFFFAOYSA-N
XLogP3.83
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.38
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-ethyl-N-(4,4,4-trifluorobutan-2-yl)-5,6-dihydro-4H-1,3-thiazin-2-amine
CID 105943218
5-(2,2-dimethylpropyl)-N-(4,4,4-trifluorobutan-2-yl)-4,5-dihydro-1,3-thiazol-2-amine
CID 105943219
5-propan-2-yl-N-(4,4,4-trifluorobutan-2-yl)-4,5-dihydro-1,3-thiazol-2-amine
CID 105943224
4,5-dimethyl-N-(4,4,4-trifluorobutan-2-yl)-5,6-dihydro-4H-1,3-thiazin-2-amine
CID 105943226
5-propyl-N-(4,4,4-trifluorobutan-2-yl)-4,5-dihydro-1,3-thiazol-2-amine
CID 105943236
5-cyclopropyl-N-(4,4,4-trifluorobutan-2-yl)-4,5-dihydro-1,3-thiazol-2-amine
CID 105943239
5-(2-methylpropyl)-N-(4,4,4-trifluorobutan-2-yl)-4,5-dihydro-1,3-thiazol-2-amine
CID 105943240
4-propan-2-yl-N-(4,4,4-trifluorobutan-2-yl)-4,5-dihydro-1,3-thiazol-2-amine
CID 105943249
5-methyl-N-(4,4,4-trifluorobutan-2-yl)-5,6-dihydro-4H-1,3-thiazin-2-amine
CID 105943251
N-(4,4,4-trifluorobutan-2-yl)-7-thia-9-azaspiro[4.5]dec-8-en-8-amine
CID 105943254
4,6-dimethyl-N-(4,4,4-trifluorobutan-2-yl)-5,6-dihydro-4H-1,3-thiazin-2-amine
CID 105943256
5,5-diethyl-N-(5,5,5-trifluoropentyl)-4,6-dihydro-1,3-thiazin-2-amine
CID 106251303

Frequently Asked Questions

What is the IUPAC name of 4-propan-2-yl-N-(5,5,5-trifluoropentyl)-1,3-thiazinan-2-imine?
The IUPAC name of 4-propan-2-yl-N-(5,5,5-trifluoropentyl)-1,3-thiazinan-2-imine (CID 136993394) is 4-propan-2-yl-N-(5,5,5-trifluoropentyl)-1,3-thiazinan-2-imine.
What is the SMILES notation for 4-propan-2-yl-N-(5,5,5-trifluoropentyl)-1,3-thiazinan-2-imine?
The canonical SMILES for 4-propan-2-yl-N-(5,5,5-trifluoropentyl)-1,3-thiazinan-2-imine is CC(C)C1CCS/C(=N\CCCCC(F)(F)F)N1.
What is the InChIKey of 4-propan-2-yl-N-(5,5,5-trifluoropentyl)-1,3-thiazinan-2-imine?
The InChIKey is PLZLFYUGKUIKQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21F3N2S/c1-9(2)10-5-8-18-11(17-10)16-7-4-3-6-12(13,14)15/h9-10H,3-8H2,1-2H3,(H,16,17).
What are the key properties of 4-propan-2-yl-N-(5,5,5-trifluoropentyl)-1,3-thiazinan-2-imine?
4-propan-2-yl-N-(5,5,5-trifluoropentyl)-1,3-thiazinan-2-imine has a molecular weight of 282.38 g/mol, XLogP of 3.83, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-propan-2-yl-N-(5,5,5-trifluoropentyl)-1,3-thiazinan-2-imine is sourced from PubChem (CID 136993394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).