4-(chloromethyl)-2-[1-(2,2-difluoroethoxy)propyl]-1,3-thiazole

C9H12ClF2NOS — CID 82005625

IUPAC4-(chloromethyl)-2-[1-(2,2-difluoroethoxy)propyl]-1,3-thiazole
SMILESCCC(OCC(F)F)c1nc(CCl)cs1
InChIInChI=1S/C9H12ClF2NOS/c1-2-7(14-4-8(11)12)9-13-6(3-10)5-15-9/h5,7-8H,2-4H2,1H3
InChIKeyQPRBKNPVZUGKFA-UHFFFAOYSA-N
MW255.72 g/mol
LogP3.61
Rot. Bonds6

About 4-(chloromethyl)-2-[1-(2,2-difluoroethoxy)propyl]-1,3-thiazole

4-(chloromethyl)-2-[1-(2,2-difluoroethoxy)propyl]-1,3-thiazole (PubChem CID 82005625) has the molecular formula C9H12ClF2NOS and a molecular weight of 255.72 g/mol. Its IUPAC name is 4-(chloromethyl)-2-[1-(2,2-difluoroethoxy)propyl]-1,3-thiazole.

Molecular Properties

Compound Name4-(chloromethyl)-2-[1-(2,2-difluoroethoxy)propyl]-1,3-thiazole
PubChem CID82005625
Molecular FormulaC9H12ClF2NOS
Molecular Weight255.72 g/mol
Exact Mass255.03
IUPAC Name4-(chloromethyl)-2-[1-(2,2-difluoroethoxy)propyl]-1,3-thiazole
SMILESCCC(OCC(F)F)c1nc(CCl)cs1
InChIInChI=1S/C9H12ClF2NOS/c1-2-7(14-4-8(11)12)9-13-6(3-10)5-15-9/h5,7-8H,2-4H2,1H3
InChIKeyQPRBKNPVZUGKFA-UHFFFAOYSA-N
XLogP3.61
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.72
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 4-(chloromethyl)-2-[1-(2,2-difluoroethoxy)propyl]-1,3-thiazole?
The IUPAC name of 4-(chloromethyl)-2-[1-(2,2-difluoroethoxy)propyl]-1,3-thiazole (CID 82005625) is 4-(chloromethyl)-2-[1-(2,2-difluoroethoxy)propyl]-1,3-thiazole.
What is the SMILES notation for 4-(chloromethyl)-2-[1-(2,2-difluoroethoxy)propyl]-1,3-thiazole?
The canonical SMILES for 4-(chloromethyl)-2-[1-(2,2-difluoroethoxy)propyl]-1,3-thiazole is CCC(OCC(F)F)c1nc(CCl)cs1.
What is the InChIKey of 4-(chloromethyl)-2-[1-(2,2-difluoroethoxy)propyl]-1,3-thiazole?
The InChIKey is QPRBKNPVZUGKFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12ClF2NOS/c1-2-7(14-4-8(11)12)9-13-6(3-10)5-15-9/h5,7-8H,2-4H2,1H3.
What are the key properties of 4-(chloromethyl)-2-[1-(2,2-difluoroethoxy)propyl]-1,3-thiazole?
4-(chloromethyl)-2-[1-(2,2-difluoroethoxy)propyl]-1,3-thiazole has a molecular weight of 255.72 g/mol, XLogP of 3.61, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(chloromethyl)-2-[1-(2,2-difluoroethoxy)propyl]-1,3-thiazole is sourced from PubChem (CID 82005625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).