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

C12H18ClF3N2OS — CID 107482058

IUPAC2-[4-[4-(chloromethyl)-1,3-thiazol-2-yl]butyl-(2,2,2-trifluoroethyl)amino]ethanol
SMILESOCCN(CCCCc1nc(CCl)cs1)CC(F)(F)F
InChIInChI=1S/C12H18ClF3N2OS/c13-7-10-8-20-11(17-10)3-1-2-4-18(5-6-19)9-12(14,15)16/h8,19H,1-7,9H2
InChIKeyJGHLGPGVOVUMTG-UHFFFAOYSA-N
MW330.80 g/mol
LogP3.06
Rot. Bonds9

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

2-[4-[4-(chloromethyl)-1,3-thiazol-2-yl]butyl-(2,2,2-trifluoroethyl)amino]ethanol (PubChem CID 107482058) has the molecular formula C12H18ClF3N2OS and a molecular weight of 330.80 g/mol. Its IUPAC name is 2-[4-[4-(chloromethyl)-1,3-thiazol-2-yl]butyl-(2,2,2-trifluoroethyl)amino]ethanol.

Molecular Properties

Compound Name2-[4-[4-(chloromethyl)-1,3-thiazol-2-yl]butyl-(2,2,2-trifluoroethyl)amino]ethanol
PubChem CID107482058
Molecular FormulaC12H18ClF3N2OS
Molecular Weight330.80 g/mol
Exact Mass330.08
IUPAC Name2-[4-[4-(chloromethyl)-1,3-thiazol-2-yl]butyl-(2,2,2-trifluoroethyl)amino]ethanol
SMILESOCCN(CCCCc1nc(CCl)cs1)CC(F)(F)F
InChIInChI=1S/C12H18ClF3N2OS/c13-7-10-8-20-11(17-10)3-1-2-4-18(5-6-19)9-12(14,15)16/h8,19H,1-7,9H2
InChIKeyJGHLGPGVOVUMTG-UHFFFAOYSA-N
XLogP3.06
TPSA36.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.80
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(chloromethyl)-1,3-thiazol-2-yl]butyl-(2,2,2-trifluoroethyl)amino]ethanol?
The IUPAC name of 2-[4-[4-(chloromethyl)-1,3-thiazol-2-yl]butyl-(2,2,2-trifluoroethyl)amino]ethanol (CID 107482058) is 2-[4-[4-(chloromethyl)-1,3-thiazol-2-yl]butyl-(2,2,2-trifluoroethyl)amino]ethanol.
What is the SMILES notation for 2-[4-[4-(chloromethyl)-1,3-thiazol-2-yl]butyl-(2,2,2-trifluoroethyl)amino]ethanol?
The canonical SMILES for 2-[4-[4-(chloromethyl)-1,3-thiazol-2-yl]butyl-(2,2,2-trifluoroethyl)amino]ethanol is OCCN(CCCCc1nc(CCl)cs1)CC(F)(F)F.
What is the InChIKey of 2-[4-[4-(chloromethyl)-1,3-thiazol-2-yl]butyl-(2,2,2-trifluoroethyl)amino]ethanol?
The InChIKey is JGHLGPGVOVUMTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18ClF3N2OS/c13-7-10-8-20-11(17-10)3-1-2-4-18(5-6-19)9-12(14,15)16/h8,19H,1-7,9H2.
What are the key properties of 2-[4-[4-(chloromethyl)-1,3-thiazol-2-yl]butyl-(2,2,2-trifluoroethyl)amino]ethanol?
2-[4-[4-(chloromethyl)-1,3-thiazol-2-yl]butyl-(2,2,2-trifluoroethyl)amino]ethanol has a molecular weight of 330.80 g/mol, XLogP of 3.06, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(chloromethyl)-1,3-thiazol-2-yl]butyl-(2,2,2-trifluoroethyl)amino]ethanol is sourced from PubChem (CID 107482058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).