4-(chloromethyl)-2-[1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethyl]-1,3-thiazole

C12H17ClF3N3S — CID 62968594

IUPAC4-(chloromethyl)-2-[1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethyl]-1,3-thiazole
SMILESCC(c1nc(CCl)cs1)N1CCN(CC(F)(F)F)CC1
InChIInChI=1S/C12H17ClF3N3S/c1-9(11-17-10(6-13)7-20-11)19-4-2-18(3-5-19)8-12(14,15)16/h7,9H,2-6,8H2,1H3
InChIKeyNEIMZTUJDQVNRG-UHFFFAOYSA-N
MW327.80 g/mol
LogP3.12
Rot. Bonds4

About 4-(chloromethyl)-2-[1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethyl]-1,3-thiazole

4-(chloromethyl)-2-[1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethyl]-1,3-thiazole (PubChem CID 62968594) has the molecular formula C12H17ClF3N3S and a molecular weight of 327.80 g/mol. Its IUPAC name is 4-(chloromethyl)-2-[1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethyl]-1,3-thiazole.

Molecular Properties

Compound Name4-(chloromethyl)-2-[1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethyl]-1,3-thiazole
PubChem CID62968594
Molecular FormulaC12H17ClF3N3S
Molecular Weight327.80 g/mol
Exact Mass327.08
IUPAC Name4-(chloromethyl)-2-[1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethyl]-1,3-thiazole
SMILESCC(c1nc(CCl)cs1)N1CCN(CC(F)(F)F)CC1
InChIInChI=1S/C12H17ClF3N3S/c1-9(11-17-10(6-13)7-20-11)19-4-2-18(3-5-19)8-12(14,15)16/h7,9H,2-6,8H2,1H3
InChIKeyNEIMZTUJDQVNRG-UHFFFAOYSA-N
XLogP3.12
TPSA19.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.80
LogP ≤ 53.12
H-Bond Donors ≤ 50
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 4-(chloromethyl)-2-[1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethyl]-1,3-thiazole?
The IUPAC name of 4-(chloromethyl)-2-[1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethyl]-1,3-thiazole (CID 62968594) is 4-(chloromethyl)-2-[1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethyl]-1,3-thiazole.
What is the SMILES notation for 4-(chloromethyl)-2-[1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethyl]-1,3-thiazole?
The canonical SMILES for 4-(chloromethyl)-2-[1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethyl]-1,3-thiazole is CC(c1nc(CCl)cs1)N1CCN(CC(F)(F)F)CC1.
What is the InChIKey of 4-(chloromethyl)-2-[1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethyl]-1,3-thiazole?
The InChIKey is NEIMZTUJDQVNRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17ClF3N3S/c1-9(11-17-10(6-13)7-20-11)19-4-2-18(3-5-19)8-12(14,15)16/h7,9H,2-6,8H2,1H3.
What are the key properties of 4-(chloromethyl)-2-[1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethyl]-1,3-thiazole?
4-(chloromethyl)-2-[1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethyl]-1,3-thiazole has a molecular weight of 327.80 g/mol, XLogP of 3.12, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(chloromethyl)-2-[1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethyl]-1,3-thiazole is sourced from PubChem (CID 62968594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).