1-[4-(chloromethyl)-1,3-thiazol-2-yl]-2-(2,2,2-trifluoroethyl)guanidine

C7H8ClF3N4S — CID 57083487

IUPAC1-[4-(chloromethyl)-1,3-thiazol-2-yl]-2-(2,2,2-trifluoroethyl)guanidine
SMILESN/C(=N\CC(F)(F)F)Nc1nc(CCl)cs1
InChIInChI=1S/C7H8ClF3N4S/c8-1-4-2-16-6(14-4)15-5(12)13-3-7(9,10)11/h2H,1,3H2,(H3,12,13,14,15)
InChIKeyUHQPZIOXWCRMBR-UHFFFAOYSA-N
MW272.68 g/mol
LogP2.17
Rot. Bonds3

About 1-[4-(chloromethyl)-1,3-thiazol-2-yl]-2-(2,2,2-trifluoroethyl)guanidine

1-[4-(chloromethyl)-1,3-thiazol-2-yl]-2-(2,2,2-trifluoroethyl)guanidine (PubChem CID 57083487) has the molecular formula C7H8ClF3N4S and a molecular weight of 272.68 g/mol. Its IUPAC name is 1-[4-(chloromethyl)-1,3-thiazol-2-yl]-2-(2,2,2-trifluoroethyl)guanidine.

Molecular Properties

Compound Name1-[4-(chloromethyl)-1,3-thiazol-2-yl]-2-(2,2,2-trifluoroethyl)guanidine
PubChem CID57083487
Molecular FormulaC7H8ClF3N4S
Molecular Weight272.68 g/mol
Exact Mass272.01
IUPAC Name1-[4-(chloromethyl)-1,3-thiazol-2-yl]-2-(2,2,2-trifluoroethyl)guanidine
SMILESN/C(=N\CC(F)(F)F)Nc1nc(CCl)cs1
InChIInChI=1S/C7H8ClF3N4S/c8-1-4-2-16-6(14-4)15-5(12)13-3-7(9,10)11/h2H,1,3H2,(H3,12,13,14,15)
InChIKeyUHQPZIOXWCRMBR-UHFFFAOYSA-N
XLogP2.17
TPSA63.30 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.68
LogP ≤ 52.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(chloromethyl)-1,3-thiazol-2-yl]-2-(2,2,2-trifluoroethyl)guanidine?
The IUPAC name of 1-[4-(chloromethyl)-1,3-thiazol-2-yl]-2-(2,2,2-trifluoroethyl)guanidine (CID 57083487) is 1-[4-(chloromethyl)-1,3-thiazol-2-yl]-2-(2,2,2-trifluoroethyl)guanidine.
What is the SMILES notation for 1-[4-(chloromethyl)-1,3-thiazol-2-yl]-2-(2,2,2-trifluoroethyl)guanidine?
The canonical SMILES for 1-[4-(chloromethyl)-1,3-thiazol-2-yl]-2-(2,2,2-trifluoroethyl)guanidine is N/C(=N\CC(F)(F)F)Nc1nc(CCl)cs1.
What is the InChIKey of 1-[4-(chloromethyl)-1,3-thiazol-2-yl]-2-(2,2,2-trifluoroethyl)guanidine?
The InChIKey is UHQPZIOXWCRMBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8ClF3N4S/c8-1-4-2-16-6(14-4)15-5(12)13-3-7(9,10)11/h2H,1,3H2,(H3,12,13,14,15).
What are the key properties of 1-[4-(chloromethyl)-1,3-thiazol-2-yl]-2-(2,2,2-trifluoroethyl)guanidine?
1-[4-(chloromethyl)-1,3-thiazol-2-yl]-2-(2,2,2-trifluoroethyl)guanidine has a molecular weight of 272.68 g/mol, XLogP of 2.17, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(chloromethyl)-1,3-thiazol-2-yl]-2-(2,2,2-trifluoroethyl)guanidine is sourced from PubChem (CID 57083487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).