4-ethyl-N-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazinan-2-imine

C14H17F3N2S — CID 136933182

IUPAC4-ethyl-N-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazinan-2-imine
SMILESCCC1CCS/C(=N\Cc2cccc(C(F)(F)F)c2)N1
InChIInChI=1S/C14H17F3N2S/c1-2-12-6-7-20-13(19-12)18-9-10-4-3-5-11(8-10)14(15,16)17/h3-5,8,12H,2,6-7,9H2,1H3,(H,18,19)
InChIKeyDNEIWKOLCQVCNU-UHFFFAOYSA-N
MW302.37 g/mol
LogP4.07
Rot. Bonds3

About 4-ethyl-N-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazinan-2-imine

4-ethyl-N-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazinan-2-imine (PubChem CID 136933182) has the molecular formula C14H17F3N2S and a molecular weight of 302.37 g/mol. Its IUPAC name is 4-ethyl-N-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazinan-2-imine.

Molecular Properties

Compound Name4-ethyl-N-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazinan-2-imine
PubChem CID136933182
Molecular FormulaC14H17F3N2S
Molecular Weight302.37 g/mol
Exact Mass302.11
IUPAC Name4-ethyl-N-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazinan-2-imine
SMILESCCC1CCS/C(=N\Cc2cccc(C(F)(F)F)c2)N1
InChIInChI=1S/C14H17F3N2S/c1-2-12-6-7-20-13(19-12)18-9-10-4-3-5-11(8-10)14(15,16)17/h3-5,8,12H,2,6-7,9H2,1H3,(H,18,19)
InChIKeyDNEIWKOLCQVCNU-UHFFFAOYSA-N
XLogP4.07
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.37
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-propan-2-yl-N-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazinan-2-imine
CID 136848013
4-ethyl-N-[(3-fluorophenyl)methyl]-1,3-thiazolidin-2-imine
CID 135934664
3,3-dimethyl-5-[[3-(trifluoromethyl)phenyl]methylimino]cyclohexan-1-one
CID 7307980
4-[[(4-ethyl-1,3-thiazinan-2-ylidene)amino]methyl]-3H-1,3-thiazol-2-one
CID 136803565
ethyl-[[3-(trifluoromethyl)phenyl]methyl]azanium
CID 40609421
1-(cyclopropylmethyl)-3-ethyl-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine
CID 111267493
N-(2,3-dimethylbutyl)-4-ethyl-1,3-thiazinan-2-imine
CID 136933357
(2R)-1-ethyl-2-[[3-(trifluoromethyl)phenyl]methyl]aziridine
CID 10878939
(2S)-2-ethyl-7-(trifluoromethyl)-1,2,3,4-tetrahydroquinoline
CID 67764160
1-[(4-butylcyclohexyl)methyl]-3-(trifluoromethyl)benzene
CID 86203773
1-(1,1,2,2-tetradeuteriopropyl)-3-(trifluoromethyl)benzene
CID 58227067
2-ethyl-N-[[3-(trifluoromethyl)phenyl]methyl]cyclohexan-1-amine
CID 43434076

Frequently Asked Questions

What is the IUPAC name of 4-ethyl-N-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazinan-2-imine?
The IUPAC name of 4-ethyl-N-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazinan-2-imine (CID 136933182) is 4-ethyl-N-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazinan-2-imine.
What is the SMILES notation for 4-ethyl-N-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazinan-2-imine?
The canonical SMILES for 4-ethyl-N-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazinan-2-imine is CCC1CCS/C(=N\Cc2cccc(C(F)(F)F)c2)N1.
What is the InChIKey of 4-ethyl-N-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazinan-2-imine?
The InChIKey is DNEIWKOLCQVCNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F3N2S/c1-2-12-6-7-20-13(19-12)18-9-10-4-3-5-11(8-10)14(15,16)17/h3-5,8,12H,2,6-7,9H2,1H3,(H,18,19).
What are the key properties of 4-ethyl-N-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazinan-2-imine?
4-ethyl-N-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazinan-2-imine has a molecular weight of 302.37 g/mol, XLogP of 4.07, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-N-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazinan-2-imine is sourced from PubChem (CID 136933182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).