N-ethyl-6-(trifluoromethyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-amine

C10H13F3N2S — CID 64754030

IUPACN-ethyl-6-(trifluoromethyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-amine
SMILESCCNc1nc2c(s1)CC(C(F)(F)F)CC2
InChIInChI=1S/C10H13F3N2S/c1-2-14-9-15-7-4-3-6(10(11,12)13)5-8(7)16-9/h6H,2-5H2,1H3,(H,14,15)
InChIKeyBHUFWSVEALCLHZ-UHFFFAOYSA-N
MW250.29 g/mol
LogP3.24
Rot. Bonds2

About N-ethyl-6-(trifluoromethyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-amine

N-ethyl-6-(trifluoromethyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-amine (PubChem CID 64754030) has the molecular formula C10H13F3N2S and a molecular weight of 250.29 g/mol. Its IUPAC name is N-ethyl-6-(trifluoromethyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-amine.

Molecular Properties

Compound NameN-ethyl-6-(trifluoromethyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-amine
PubChem CID64754030
Molecular FormulaC10H13F3N2S
Molecular Weight250.29 g/mol
Exact Mass250.08
IUPAC NameN-ethyl-6-(trifluoromethyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-amine
SMILESCCNc1nc2c(s1)CC(C(F)(F)F)CC2
InChIInChI=1S/C10H13F3N2S/c1-2-14-9-15-7-4-3-6(10(11,12)13)5-8(7)16-9/h6H,2-5H2,1H3,(H,14,15)
InChIKeyBHUFWSVEALCLHZ-UHFFFAOYSA-N
XLogP3.24
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.29
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-ethyl-6-(trifluoromethyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-amine?
The IUPAC name of N-ethyl-6-(trifluoromethyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-amine (CID 64754030) is N-ethyl-6-(trifluoromethyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-amine.
What is the SMILES notation for N-ethyl-6-(trifluoromethyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-amine?
The canonical SMILES for N-ethyl-6-(trifluoromethyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-amine is CCNc1nc2c(s1)CC(C(F)(F)F)CC2.
What is the InChIKey of N-ethyl-6-(trifluoromethyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-amine?
The InChIKey is BHUFWSVEALCLHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13F3N2S/c1-2-14-9-15-7-4-3-6(10(11,12)13)5-8(7)16-9/h6H,2-5H2,1H3,(H,14,15).
What are the key properties of N-ethyl-6-(trifluoromethyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-amine?
N-ethyl-6-(trifluoromethyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-amine has a molecular weight of 250.29 g/mol, XLogP of 3.24, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-6-(trifluoromethyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-amine is sourced from PubChem (CID 64754030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).