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

C11H17F3N2S — CID 136747122

IUPACN-(3,3,3-trifluoropropyl)-1,4,4a,5,6,7,8,8a-octahydrobenzo[d][1,3]thiazin-2-imine
SMILESFC(F)(F)CC/N=C1/NC2CCCCC2CS1
InChIInChI=1S/C11H17F3N2S/c12-11(13,14)5-6-15-10-16-9-4-2-1-3-8(9)7-17-10/h8-9H,1-7H2,(H,15,16)
InChIKeyMPALFMULRQPQPO-UHFFFAOYSA-N
MW266.33 g/mol
LogP3.19
Rot. Bonds2

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

N-(3,3,3-trifluoropropyl)-1,4,4a,5,6,7,8,8a-octahydrobenzo[d][1,3]thiazin-2-imine (PubChem CID 136747122) has the molecular formula C11H17F3N2S and a molecular weight of 266.33 g/mol. Its IUPAC name is N-(3,3,3-trifluoropropyl)-1,4,4a,5,6,7,8,8a-octahydrobenzo[d][1,3]thiazin-2-imine.

Molecular Properties

Compound NameN-(3,3,3-trifluoropropyl)-1,4,4a,5,6,7,8,8a-octahydrobenzo[d][1,3]thiazin-2-imine
PubChem CID136747122
Molecular FormulaC11H17F3N2S
Molecular Weight266.33 g/mol
Exact Mass266.11
IUPAC NameN-(3,3,3-trifluoropropyl)-1,4,4a,5,6,7,8,8a-octahydrobenzo[d][1,3]thiazin-2-imine
SMILESFC(F)(F)CC/N=C1/NC2CCCCC2CS1
InChIInChI=1S/C11H17F3N2S/c12-11(13,14)5-6-15-10-16-9-4-2-1-3-8(9)7-17-10/h8-9H,1-7H2,(H,15,16)
InChIKeyMPALFMULRQPQPO-UHFFFAOYSA-N
XLogP3.19
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.33
LogP ≤ 53.19
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-(3,3,3-trifluoropropyl)-1,4,4a,5,6,7,8,8a-octahydrobenzo[d][1,3]thiazin-2-imine?
The IUPAC name of N-(3,3,3-trifluoropropyl)-1,4,4a,5,6,7,8,8a-octahydrobenzo[d][1,3]thiazin-2-imine (CID 136747122) is N-(3,3,3-trifluoropropyl)-1,4,4a,5,6,7,8,8a-octahydrobenzo[d][1,3]thiazin-2-imine.
What is the SMILES notation for N-(3,3,3-trifluoropropyl)-1,4,4a,5,6,7,8,8a-octahydrobenzo[d][1,3]thiazin-2-imine?
The canonical SMILES for N-(3,3,3-trifluoropropyl)-1,4,4a,5,6,7,8,8a-octahydrobenzo[d][1,3]thiazin-2-imine is FC(F)(F)CC/N=C1/NC2CCCCC2CS1.
What is the InChIKey of N-(3,3,3-trifluoropropyl)-1,4,4a,5,6,7,8,8a-octahydrobenzo[d][1,3]thiazin-2-imine?
The InChIKey is MPALFMULRQPQPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17F3N2S/c12-11(13,14)5-6-15-10-16-9-4-2-1-3-8(9)7-17-10/h8-9H,1-7H2,(H,15,16).
What are the key properties of N-(3,3,3-trifluoropropyl)-1,4,4a,5,6,7,8,8a-octahydrobenzo[d][1,3]thiazin-2-imine?
N-(3,3,3-trifluoropropyl)-1,4,4a,5,6,7,8,8a-octahydrobenzo[d][1,3]thiazin-2-imine has a molecular weight of 266.33 g/mol, XLogP of 3.19, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,3,3-trifluoropropyl)-1,4,4a,5,6,7,8,8a-octahydrobenzo[d][1,3]thiazin-2-imine is sourced from PubChem (CID 136747122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).