7-N-ethyl-2-N,5,5-trimethyl-2-N-(2,2,2-trifluoroethyl)-6,7-dihydro-4H-1,3-benzothiazole-2,7-diamine

C14H22F3N3S — CID 62750610

IUPAC7-N-ethyl-2-N,5,5-trimethyl-2-N-(2,2,2-trifluoroethyl)-6,7-dihydro-4H-1,3-benzothiazole-2,7-diamine
SMILESCCNC1CC(C)(C)Cc2nc(N(C)CC(F)(F)F)sc21
InChIInChI=1S/C14H22F3N3S/c1-5-18-9-6-13(2,3)7-10-11(9)21-12(19-10)20(4)8-14(15,16)17/h9,18H,5-8H2,1-4H3
InChIKeyQGWRIEYAZVMIIN-UHFFFAOYSA-N
MW321.41 g/mol
LogP3.76
Rot. Bonds4

About 7-N-ethyl-2-N,5,5-trimethyl-2-N-(2,2,2-trifluoroethyl)-6,7-dihydro-4H-1,3-benzothiazole-2,7-diamine

7-N-ethyl-2-N,5,5-trimethyl-2-N-(2,2,2-trifluoroethyl)-6,7-dihydro-4H-1,3-benzothiazole-2,7-diamine (PubChem CID 62750610) has the molecular formula C14H22F3N3S and a molecular weight of 321.41 g/mol. Its IUPAC name is 7-N-ethyl-2-N,5,5-trimethyl-2-N-(2,2,2-trifluoroethyl)-6,7-dihydro-4H-1,3-benzothiazole-2,7-diamine.

Molecular Properties

Compound Name7-N-ethyl-2-N,5,5-trimethyl-2-N-(2,2,2-trifluoroethyl)-6,7-dihydro-4H-1,3-benzothiazole-2,7-diamine
PubChem CID62750610
Molecular FormulaC14H22F3N3S
Molecular Weight321.41 g/mol
Exact Mass321.15
IUPAC Name7-N-ethyl-2-N,5,5-trimethyl-2-N-(2,2,2-trifluoroethyl)-6,7-dihydro-4H-1,3-benzothiazole-2,7-diamine
SMILESCCNC1CC(C)(C)Cc2nc(N(C)CC(F)(F)F)sc21
InChIInChI=1S/C14H22F3N3S/c1-5-18-9-6-13(2,3)7-10-11(9)21-12(19-10)20(4)8-14(15,16)17/h9,18H,5-8H2,1-4H3
InChIKeyQGWRIEYAZVMIIN-UHFFFAOYSA-N
XLogP3.76
TPSA28.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.41
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 7-N-ethyl-2-N,5,5-trimethyl-2-N-(2,2,2-trifluoroethyl)-6,7-dihydro-4H-1,3-benzothiazole-2,7-diamine?
The IUPAC name of 7-N-ethyl-2-N,5,5-trimethyl-2-N-(2,2,2-trifluoroethyl)-6,7-dihydro-4H-1,3-benzothiazole-2,7-diamine (CID 62750610) is 7-N-ethyl-2-N,5,5-trimethyl-2-N-(2,2,2-trifluoroethyl)-6,7-dihydro-4H-1,3-benzothiazole-2,7-diamine.
What is the SMILES notation for 7-N-ethyl-2-N,5,5-trimethyl-2-N-(2,2,2-trifluoroethyl)-6,7-dihydro-4H-1,3-benzothiazole-2,7-diamine?
The canonical SMILES for 7-N-ethyl-2-N,5,5-trimethyl-2-N-(2,2,2-trifluoroethyl)-6,7-dihydro-4H-1,3-benzothiazole-2,7-diamine is CCNC1CC(C)(C)Cc2nc(N(C)CC(F)(F)F)sc21.
What is the InChIKey of 7-N-ethyl-2-N,5,5-trimethyl-2-N-(2,2,2-trifluoroethyl)-6,7-dihydro-4H-1,3-benzothiazole-2,7-diamine?
The InChIKey is QGWRIEYAZVMIIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22F3N3S/c1-5-18-9-6-13(2,3)7-10-11(9)21-12(19-10)20(4)8-14(15,16)17/h9,18H,5-8H2,1-4H3.
What are the key properties of 7-N-ethyl-2-N,5,5-trimethyl-2-N-(2,2,2-trifluoroethyl)-6,7-dihydro-4H-1,3-benzothiazole-2,7-diamine?
7-N-ethyl-2-N,5,5-trimethyl-2-N-(2,2,2-trifluoroethyl)-6,7-dihydro-4H-1,3-benzothiazole-2,7-diamine has a molecular weight of 321.41 g/mol, XLogP of 3.76, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-N-ethyl-2-N,5,5-trimethyl-2-N-(2,2,2-trifluoroethyl)-6,7-dihydro-4H-1,3-benzothiazole-2,7-diamine is sourced from PubChem (CID 62750610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).