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

C13H20F3N3S — CID 62750008

IUPAC2-N-ethyl-5,5-dimethyl-2-N-(2,2,2-trifluoroethyl)-6,7-dihydro-4H-1,3-benzothiazole-2,7-diamine
SMILESCCN(CC(F)(F)F)c1nc2c(s1)C(N)CC(C)(C)C2
InChIInChI=1S/C13H20F3N3S/c1-4-19(7-13(14,15)16)11-18-9-6-12(2,3)5-8(17)10(9)20-11/h8H,4-7,17H2,1-3H3
InChIKeyQEPIMHCNMRWERT-UHFFFAOYSA-N
MW307.39 g/mol
LogP3.50
Rot. Bonds3

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

2-N-ethyl-5,5-dimethyl-2-N-(2,2,2-trifluoroethyl)-6,7-dihydro-4H-1,3-benzothiazole-2,7-diamine (PubChem CID 62750008) has the molecular formula C13H20F3N3S and a molecular weight of 307.39 g/mol. Its IUPAC name is 2-N-ethyl-5,5-dimethyl-2-N-(2,2,2-trifluoroethyl)-6,7-dihydro-4H-1,3-benzothiazole-2,7-diamine.

Molecular Properties

Compound Name2-N-ethyl-5,5-dimethyl-2-N-(2,2,2-trifluoroethyl)-6,7-dihydro-4H-1,3-benzothiazole-2,7-diamine
PubChem CID62750008
Molecular FormulaC13H20F3N3S
Molecular Weight307.39 g/mol
Exact Mass307.13
IUPAC Name2-N-ethyl-5,5-dimethyl-2-N-(2,2,2-trifluoroethyl)-6,7-dihydro-4H-1,3-benzothiazole-2,7-diamine
SMILESCCN(CC(F)(F)F)c1nc2c(s1)C(N)CC(C)(C)C2
InChIInChI=1S/C13H20F3N3S/c1-4-19(7-13(14,15)16)11-18-9-6-12(2,3)5-8(17)10(9)20-11/h8H,4-7,17H2,1-3H3
InChIKeyQEPIMHCNMRWERT-UHFFFAOYSA-N
XLogP3.50
TPSA42.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.39
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-N-ethyl-5,5-dimethyl-2-N-(2,2,2-trifluoroethyl)-6,7-dihydro-4H-1,3-benzothiazole-2,7-diamine?
The IUPAC name of 2-N-ethyl-5,5-dimethyl-2-N-(2,2,2-trifluoroethyl)-6,7-dihydro-4H-1,3-benzothiazole-2,7-diamine (CID 62750008) is 2-N-ethyl-5,5-dimethyl-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-5,5-dimethyl-2-N-(2,2,2-trifluoroethyl)-6,7-dihydro-4H-1,3-benzothiazole-2,7-diamine?
The canonical SMILES for 2-N-ethyl-5,5-dimethyl-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(N)CC(C)(C)C2.
What is the InChIKey of 2-N-ethyl-5,5-dimethyl-2-N-(2,2,2-trifluoroethyl)-6,7-dihydro-4H-1,3-benzothiazole-2,7-diamine?
The InChIKey is QEPIMHCNMRWERT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20F3N3S/c1-4-19(7-13(14,15)16)11-18-9-6-12(2,3)5-8(17)10(9)20-11/h8H,4-7,17H2,1-3H3.
What are the key properties of 2-N-ethyl-5,5-dimethyl-2-N-(2,2,2-trifluoroethyl)-6,7-dihydro-4H-1,3-benzothiazole-2,7-diamine?
2-N-ethyl-5,5-dimethyl-2-N-(2,2,2-trifluoroethyl)-6,7-dihydro-4H-1,3-benzothiazole-2,7-diamine has a molecular weight of 307.39 g/mol, XLogP of 3.50, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-ethyl-5,5-dimethyl-2-N-(2,2,2-trifluoroethyl)-6,7-dihydro-4H-1,3-benzothiazole-2,7-diamine is sourced from PubChem (CID 62750008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).