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

C14H22F3N3S — CID 62754939

IUPAC2-N-ethyl-7-N,5,5-trimethyl-2-N-(2,2,2-trifluoroethyl)-6,7-dihydro-4H-1,3-benzothiazole-2,7-diamine
SMILESCCN(CC(F)(F)F)c1nc2c(s1)C(NC)CC(C)(C)C2
InChIInChI=1S/C14H22F3N3S/c1-5-20(8-14(15,16)17)12-19-10-7-13(2,3)6-9(18-4)11(10)21-12/h9,18H,5-8H2,1-4H3
InChIKeyXQELRISDCAEWDG-UHFFFAOYSA-N
MW321.41 g/mol
LogP3.76
Rot. Bonds4

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

2-N-ethyl-7-N,5,5-trimethyl-2-N-(2,2,2-trifluoroethyl)-6,7-dihydro-4H-1,3-benzothiazole-2,7-diamine (PubChem CID 62754939) has the molecular formula C14H22F3N3S and a molecular weight of 321.41 g/mol. Its IUPAC name is 2-N-ethyl-7-N,5,5-trimethyl-2-N-(2,2,2-trifluoroethyl)-6,7-dihydro-4H-1,3-benzothiazole-2,7-diamine.

Molecular Properties

Compound Name2-N-ethyl-7-N,5,5-trimethyl-2-N-(2,2,2-trifluoroethyl)-6,7-dihydro-4H-1,3-benzothiazole-2,7-diamine
PubChem CID62754939
Molecular FormulaC14H22F3N3S
Molecular Weight321.41 g/mol
Exact Mass321.15
IUPAC Name2-N-ethyl-7-N,5,5-trimethyl-2-N-(2,2,2-trifluoroethyl)-6,7-dihydro-4H-1,3-benzothiazole-2,7-diamine
SMILESCCN(CC(F)(F)F)c1nc2c(s1)C(NC)CC(C)(C)C2
InChIInChI=1S/C14H22F3N3S/c1-5-20(8-14(15,16)17)12-19-10-7-13(2,3)6-9(18-4)11(10)21-12/h9,18H,5-8H2,1-4H3
InChIKeyXQELRISDCAEWDG-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 2-N-ethyl-7-N,5,5-trimethyl-2-N-(2,2,2-trifluoroethyl)-6,7-dihydro-4H-1,3-benzothiazole-2,7-diamine?
The IUPAC name of 2-N-ethyl-7-N,5,5-trimethyl-2-N-(2,2,2-trifluoroethyl)-6,7-dihydro-4H-1,3-benzothiazole-2,7-diamine (CID 62754939) is 2-N-ethyl-7-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 2-N-ethyl-7-N,5,5-trimethyl-2-N-(2,2,2-trifluoroethyl)-6,7-dihydro-4H-1,3-benzothiazole-2,7-diamine?
The canonical SMILES for 2-N-ethyl-7-N,5,5-trimethyl-2-N-(2,2,2-trifluoroethyl)-6,7-dihydro-4H-1,3-benzothiazole-2,7-diamine is CCN(CC(F)(F)F)c1nc2c(s1)C(NC)CC(C)(C)C2.
What is the InChIKey of 2-N-ethyl-7-N,5,5-trimethyl-2-N-(2,2,2-trifluoroethyl)-6,7-dihydro-4H-1,3-benzothiazole-2,7-diamine?
The InChIKey is XQELRISDCAEWDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22F3N3S/c1-5-20(8-14(15,16)17)12-19-10-7-13(2,3)6-9(18-4)11(10)21-12/h9,18H,5-8H2,1-4H3.
What are the key properties of 2-N-ethyl-7-N,5,5-trimethyl-2-N-(2,2,2-trifluoroethyl)-6,7-dihydro-4H-1,3-benzothiazole-2,7-diamine?
2-N-ethyl-7-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 2-N-ethyl-7-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 62754939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).