2-[1-[4-(chloromethyl)-1,3-thiazol-2-yl]propyl-(2,2,2-trifluoroethyl)amino]ethanol

C11H16ClF3N2OS — CID 107482057

IUPAC2-[1-[4-(chloromethyl)-1,3-thiazol-2-yl]propyl-(2,2,2-trifluoroethyl)amino]ethanol
SMILESCCC(c1nc(CCl)cs1)N(CCO)CC(F)(F)F
InChIInChI=1S/C11H16ClF3N2OS/c1-2-9(10-16-8(5-12)6-19-10)17(3-4-18)7-11(13,14)15/h6,9,18H,2-5,7H2,1H3
InChIKeyADVNCWLNESKQSF-UHFFFAOYSA-N
MW316.78 g/mol
LogP3.19
Rot. Bonds7

About 2-[1-[4-(chloromethyl)-1,3-thiazol-2-yl]propyl-(2,2,2-trifluoroethyl)amino]ethanol

2-[1-[4-(chloromethyl)-1,3-thiazol-2-yl]propyl-(2,2,2-trifluoroethyl)amino]ethanol (PubChem CID 107482057) has the molecular formula C11H16ClF3N2OS and a molecular weight of 316.78 g/mol. Its IUPAC name is 2-[1-[4-(chloromethyl)-1,3-thiazol-2-yl]propyl-(2,2,2-trifluoroethyl)amino]ethanol.

Molecular Properties

Compound Name2-[1-[4-(chloromethyl)-1,3-thiazol-2-yl]propyl-(2,2,2-trifluoroethyl)amino]ethanol
PubChem CID107482057
Molecular FormulaC11H16ClF3N2OS
Molecular Weight316.78 g/mol
Exact Mass316.06
IUPAC Name2-[1-[4-(chloromethyl)-1,3-thiazol-2-yl]propyl-(2,2,2-trifluoroethyl)amino]ethanol
SMILESCCC(c1nc(CCl)cs1)N(CCO)CC(F)(F)F
InChIInChI=1S/C11H16ClF3N2OS/c1-2-9(10-16-8(5-12)6-19-10)17(3-4-18)7-11(13,14)15/h6,9,18H,2-5,7H2,1H3
InChIKeyADVNCWLNESKQSF-UHFFFAOYSA-N
XLogP3.19
TPSA36.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.78
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[4-(chloromethyl)-1,3-thiazol-2-yl]propyl-(2,2,2-trifluoroethyl)amino]ethanol?
The IUPAC name of 2-[1-[4-(chloromethyl)-1,3-thiazol-2-yl]propyl-(2,2,2-trifluoroethyl)amino]ethanol (CID 107482057) is 2-[1-[4-(chloromethyl)-1,3-thiazol-2-yl]propyl-(2,2,2-trifluoroethyl)amino]ethanol.
What is the SMILES notation for 2-[1-[4-(chloromethyl)-1,3-thiazol-2-yl]propyl-(2,2,2-trifluoroethyl)amino]ethanol?
The canonical SMILES for 2-[1-[4-(chloromethyl)-1,3-thiazol-2-yl]propyl-(2,2,2-trifluoroethyl)amino]ethanol is CCC(c1nc(CCl)cs1)N(CCO)CC(F)(F)F.
What is the InChIKey of 2-[1-[4-(chloromethyl)-1,3-thiazol-2-yl]propyl-(2,2,2-trifluoroethyl)amino]ethanol?
The InChIKey is ADVNCWLNESKQSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16ClF3N2OS/c1-2-9(10-16-8(5-12)6-19-10)17(3-4-18)7-11(13,14)15/h6,9,18H,2-5,7H2,1H3.
What are the key properties of 2-[1-[4-(chloromethyl)-1,3-thiazol-2-yl]propyl-(2,2,2-trifluoroethyl)amino]ethanol?
2-[1-[4-(chloromethyl)-1,3-thiazol-2-yl]propyl-(2,2,2-trifluoroethyl)amino]ethanol has a molecular weight of 316.78 g/mol, XLogP of 3.19, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[4-(chloromethyl)-1,3-thiazol-2-yl]propyl-(2,2,2-trifluoroethyl)amino]ethanol is sourced from PubChem (CID 107482057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).