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

C7H9Cl2F3N4S — CID 70443552

IUPAC1-[4-(chloromethyl)-1,3-thiazol-2-yl]-1-(2,2,2-trifluoroethyl)guanidine;hydrochloride
SMILESCl.[H]/N=C(\N)N(CC(F)(F)F)c1nc(CCl)cs1
InChIInChI=1S/C7H8ClF3N4S.ClH/c8-1-4-2-16-6(14-4)15(5(12)13)3-7(9,10)11;/h2H,1,3H2,(H3,12,13);1H
InChIKeyYRZUQIAUBGJIQJ-UHFFFAOYSA-N
MW309.14 g/mol
LogP2.57
Rot. Bonds3

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

1-[4-(chloromethyl)-1,3-thiazol-2-yl]-1-(2,2,2-trifluoroethyl)guanidine;hydrochloride (PubChem CID 70443552) has the molecular formula C7H9Cl2F3N4S and a molecular weight of 309.14 g/mol. Its IUPAC name is 1-[4-(chloromethyl)-1,3-thiazol-2-yl]-1-(2,2,2-trifluoroethyl)guanidine;hydrochloride.

Molecular Properties

Compound Name1-[4-(chloromethyl)-1,3-thiazol-2-yl]-1-(2,2,2-trifluoroethyl)guanidine;hydrochloride
PubChem CID70443552
Molecular FormulaC7H9Cl2F3N4S
Molecular Weight309.14 g/mol
Exact Mass307.99
IUPAC Name1-[4-(chloromethyl)-1,3-thiazol-2-yl]-1-(2,2,2-trifluoroethyl)guanidine;hydrochloride
SMILESCl.[H]/N=C(\N)N(CC(F)(F)F)c1nc(CCl)cs1
InChIInChI=1S/C7H8ClF3N4S.ClH/c8-1-4-2-16-6(14-4)15(5(12)13)3-7(9,10)11;/h2H,1,3H2,(H3,12,13);1H
InChIKeyYRZUQIAUBGJIQJ-UHFFFAOYSA-N
XLogP2.57
TPSA66.00 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.14
LogP ≤ 52.57
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]-1-(2,2,2-trifluoroethyl)guanidine;hydrochloride?
The IUPAC name of 1-[4-(chloromethyl)-1,3-thiazol-2-yl]-1-(2,2,2-trifluoroethyl)guanidine;hydrochloride (CID 70443552) is 1-[4-(chloromethyl)-1,3-thiazol-2-yl]-1-(2,2,2-trifluoroethyl)guanidine;hydrochloride.
What is the SMILES notation for 1-[4-(chloromethyl)-1,3-thiazol-2-yl]-1-(2,2,2-trifluoroethyl)guanidine;hydrochloride?
The canonical SMILES for 1-[4-(chloromethyl)-1,3-thiazol-2-yl]-1-(2,2,2-trifluoroethyl)guanidine;hydrochloride is Cl.[H]/N=C(\N)N(CC(F)(F)F)c1nc(CCl)cs1.
What is the InChIKey of 1-[4-(chloromethyl)-1,3-thiazol-2-yl]-1-(2,2,2-trifluoroethyl)guanidine;hydrochloride?
The InChIKey is YRZUQIAUBGJIQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8ClF3N4S.ClH/c8-1-4-2-16-6(14-4)15(5(12)13)3-7(9,10)11;/h2H,1,3H2,(H3,12,13);1H.
What are the key properties of 1-[4-(chloromethyl)-1,3-thiazol-2-yl]-1-(2,2,2-trifluoroethyl)guanidine;hydrochloride?
1-[4-(chloromethyl)-1,3-thiazol-2-yl]-1-(2,2,2-trifluoroethyl)guanidine;hydrochloride has a molecular weight of 309.14 g/mol, XLogP of 2.57, 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]-1-(2,2,2-trifluoroethyl)guanidine;hydrochloride is sourced from PubChem (CID 70443552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).