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

C11H17ClF2N2OS — CID 107482049

IUPAC2-[3-[4-(chloromethyl)-1,3-thiazol-2-yl]propyl-(2,2-difluoroethyl)amino]ethanol
SMILESOCCN(CCCc1nc(CCl)cs1)CC(F)F
InChIInChI=1S/C11H17ClF2N2OS/c12-6-9-8-18-11(15-9)2-1-3-16(4-5-17)7-10(13)14/h8,10,17H,1-7H2
InChIKeyQCCKZBCMCXQSFY-UHFFFAOYSA-N
MW298.79 g/mol
LogP2.37
Rot. Bonds9

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

2-[3-[4-(chloromethyl)-1,3-thiazol-2-yl]propyl-(2,2-difluoroethyl)amino]ethanol (PubChem CID 107482049) has the molecular formula C11H17ClF2N2OS and a molecular weight of 298.79 g/mol. Its IUPAC name is 2-[3-[4-(chloromethyl)-1,3-thiazol-2-yl]propyl-(2,2-difluoroethyl)amino]ethanol.

Molecular Properties

Compound Name2-[3-[4-(chloromethyl)-1,3-thiazol-2-yl]propyl-(2,2-difluoroethyl)amino]ethanol
PubChem CID107482049
Molecular FormulaC11H17ClF2N2OS
Molecular Weight298.79 g/mol
Exact Mass298.07
IUPAC Name2-[3-[4-(chloromethyl)-1,3-thiazol-2-yl]propyl-(2,2-difluoroethyl)amino]ethanol
SMILESOCCN(CCCc1nc(CCl)cs1)CC(F)F
InChIInChI=1S/C11H17ClF2N2OS/c12-6-9-8-18-11(15-9)2-1-3-16(4-5-17)7-10(13)14/h8,10,17H,1-7H2
InChIKeyQCCKZBCMCXQSFY-UHFFFAOYSA-N
XLogP2.37
TPSA36.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.79
LogP ≤ 52.37
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-[3-[4-(chloromethyl)-1,3-thiazol-2-yl]propyl-(2,2-difluoroethyl)amino]ethanol?
The IUPAC name of 2-[3-[4-(chloromethyl)-1,3-thiazol-2-yl]propyl-(2,2-difluoroethyl)amino]ethanol (CID 107482049) is 2-[3-[4-(chloromethyl)-1,3-thiazol-2-yl]propyl-(2,2-difluoroethyl)amino]ethanol.
What is the SMILES notation for 2-[3-[4-(chloromethyl)-1,3-thiazol-2-yl]propyl-(2,2-difluoroethyl)amino]ethanol?
The canonical SMILES for 2-[3-[4-(chloromethyl)-1,3-thiazol-2-yl]propyl-(2,2-difluoroethyl)amino]ethanol is OCCN(CCCc1nc(CCl)cs1)CC(F)F.
What is the InChIKey of 2-[3-[4-(chloromethyl)-1,3-thiazol-2-yl]propyl-(2,2-difluoroethyl)amino]ethanol?
The InChIKey is QCCKZBCMCXQSFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17ClF2N2OS/c12-6-9-8-18-11(15-9)2-1-3-16(4-5-17)7-10(13)14/h8,10,17H,1-7H2.
What are the key properties of 2-[3-[4-(chloromethyl)-1,3-thiazol-2-yl]propyl-(2,2-difluoroethyl)amino]ethanol?
2-[3-[4-(chloromethyl)-1,3-thiazol-2-yl]propyl-(2,2-difluoroethyl)amino]ethanol has a molecular weight of 298.79 g/mol, XLogP of 2.37, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-(chloromethyl)-1,3-thiazol-2-yl]propyl-(2,2-difluoroethyl)amino]ethanol is sourced from PubChem (CID 107482049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).