N-(5,5,5-trifluoropentyl)-1,4,4a,5,6,7,8,8a-octahydrobenzo[d][1,3]thiazin-2-imine

C13H21F3N2S — CID 136747257

IUPACN-(5,5,5-trifluoropentyl)-1,4,4a,5,6,7,8,8a-octahydrobenzo[d][1,3]thiazin-2-imine
SMILESFC(F)(F)CCCC/N=C1/NC2CCCCC2CS1
InChIInChI=1S/C13H21F3N2S/c14-13(15,16)7-3-4-8-17-12-18-11-6-2-1-5-10(11)9-19-12/h10-11H,1-9H2,(H,17,18)
InChIKeyIPHLKRJSHDNSSA-UHFFFAOYSA-N
MW294.39 g/mol
LogP3.97
Rot. Bonds4

About N-(5,5,5-trifluoropentyl)-1,4,4a,5,6,7,8,8a-octahydrobenzo[d][1,3]thiazin-2-imine

N-(5,5,5-trifluoropentyl)-1,4,4a,5,6,7,8,8a-octahydrobenzo[d][1,3]thiazin-2-imine (PubChem CID 136747257) has the molecular formula C13H21F3N2S and a molecular weight of 294.39 g/mol. Its IUPAC name is N-(5,5,5-trifluoropentyl)-1,4,4a,5,6,7,8,8a-octahydrobenzo[d][1,3]thiazin-2-imine.

Molecular Properties

Compound NameN-(5,5,5-trifluoropentyl)-1,4,4a,5,6,7,8,8a-octahydrobenzo[d][1,3]thiazin-2-imine
PubChem CID136747257
Molecular FormulaC13H21F3N2S
Molecular Weight294.39 g/mol
Exact Mass294.14
IUPAC NameN-(5,5,5-trifluoropentyl)-1,4,4a,5,6,7,8,8a-octahydrobenzo[d][1,3]thiazin-2-imine
SMILESFC(F)(F)CCCC/N=C1/NC2CCCCC2CS1
InChIInChI=1S/C13H21F3N2S/c14-13(15,16)7-3-4-8-17-12-18-11-6-2-1-5-10(11)9-19-12/h10-11H,1-9H2,(H,17,18)
InChIKeyIPHLKRJSHDNSSA-UHFFFAOYSA-N
XLogP3.97
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.39
LogP ≤ 53.97
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

N-(4-methylpentyl)-1,4,4a,5,6,7,8,8a-octahydrobenzo[d][1,3]thiazin-2-imine
CID 136747120
N-ethyl-1,4,4a,5,6,7,8,8a-octahydrobenzo[d][1,3]thiazin-2-imine
CID 136713680
4-methyl-N-(4,4,4-trifluorobutyl)-1,3-thiazolidin-2-imine
CID 136952786
N-[2-(2,2-difluoroethoxy)ethyl]-1,4,4a,5,6,7,8,8a-octahydrobenzo[d][1,3]thiazin-2-imine
CID 136993584
N-(2-phenylethyl)-1,4,4a,5,6,7,8,8a-octahydrobenzo[d][1,3]thiazin-2-imine
CID 136746896
N-[3-(2-methoxyethoxy)propyl]-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[d][1,3]thiazin-2-imine
CID 136747399
3-(4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[d][1,3]thiazin-2-ylideneamino)-N-methyl-N-propan-2-ylpropan-1-amine
CID 136747473
N-(2,2-dimethylbutyl)-1,4,4a,5,6,7,8,8a-octahydrobenzo[d][1,3]thiazin-2-imine
CID 136747376
N-(thian-4-ylmethyl)-1,4,4a,5,6,7,8,8a-octahydrobenzo[d][1,3]thiazin-2-imine
CID 136993554
3-(1,4,4a,5,6,7,8,8a-octahydrobenzo[d][1,3]thiazin-2-ylideneamino)-N-tert-butylpropanamide
CID 136747288
N-[2-(oxolan-3-yl)ethyl]-1,4,4a,5,6,7,8,8a-octahydrobenzo[d][1,3]thiazin-2-imine
CID 136747453
N-(2-morpholin-4-ylethyl)-1,4,4a,5,6,7,8,8a-octahydrobenzo[d][1,3]thiazin-2-imine
CID 136746906

Frequently Asked Questions

What is the IUPAC name of N-(5,5,5-trifluoropentyl)-1,4,4a,5,6,7,8,8a-octahydrobenzo[d][1,3]thiazin-2-imine?
The IUPAC name of N-(5,5,5-trifluoropentyl)-1,4,4a,5,6,7,8,8a-octahydrobenzo[d][1,3]thiazin-2-imine (CID 136747257) is N-(5,5,5-trifluoropentyl)-1,4,4a,5,6,7,8,8a-octahydrobenzo[d][1,3]thiazin-2-imine.
What is the SMILES notation for N-(5,5,5-trifluoropentyl)-1,4,4a,5,6,7,8,8a-octahydrobenzo[d][1,3]thiazin-2-imine?
The canonical SMILES for N-(5,5,5-trifluoropentyl)-1,4,4a,5,6,7,8,8a-octahydrobenzo[d][1,3]thiazin-2-imine is FC(F)(F)CCCC/N=C1/NC2CCCCC2CS1.
What is the InChIKey of N-(5,5,5-trifluoropentyl)-1,4,4a,5,6,7,8,8a-octahydrobenzo[d][1,3]thiazin-2-imine?
The InChIKey is IPHLKRJSHDNSSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21F3N2S/c14-13(15,16)7-3-4-8-17-12-18-11-6-2-1-5-10(11)9-19-12/h10-11H,1-9H2,(H,17,18).
What are the key properties of N-(5,5,5-trifluoropentyl)-1,4,4a,5,6,7,8,8a-octahydrobenzo[d][1,3]thiazin-2-imine?
N-(5,5,5-trifluoropentyl)-1,4,4a,5,6,7,8,8a-octahydrobenzo[d][1,3]thiazin-2-imine has a molecular weight of 294.39 g/mol, XLogP of 3.97, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5,5,5-trifluoropentyl)-1,4,4a,5,6,7,8,8a-octahydrobenzo[d][1,3]thiazin-2-imine is sourced from PubChem (CID 136747257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).