3-tert-butyl-5-(chloromethyl)-1-(2,2,2-trifluoroethyl)pyrazole;hydrochloride

C10H15Cl2F3N2 — CID 68777770

IUPAC3-tert-butyl-5-(chloromethyl)-1-(2,2,2-trifluoroethyl)pyrazole;hydrochloride
SMILESCC(C)(C)c1cc(CCl)n(CC(F)(F)F)n1.Cl
InChIInChI=1S/C10H14ClF3N2.ClH/c1-9(2,3)8-4-7(5-11)16(15-8)6-10(12,13)14;/h4H,5-6H2,1-3H3;1H
InChIKeyLSOUFMPOVSFRBF-UHFFFAOYSA-N
MW291.14 g/mol
LogP3.90
Rot. Bonds2

About 3-tert-butyl-5-(chloromethyl)-1-(2,2,2-trifluoroethyl)pyrazole;hydrochloride

3-tert-butyl-5-(chloromethyl)-1-(2,2,2-trifluoroethyl)pyrazole;hydrochloride (PubChem CID 68777770) has the molecular formula C10H15Cl2F3N2 and a molecular weight of 291.14 g/mol. Its IUPAC name is 3-tert-butyl-5-(chloromethyl)-1-(2,2,2-trifluoroethyl)pyrazole;hydrochloride.

Molecular Properties

Compound Name3-tert-butyl-5-(chloromethyl)-1-(2,2,2-trifluoroethyl)pyrazole;hydrochloride
PubChem CID68777770
Molecular FormulaC10H15Cl2F3N2
Molecular Weight291.14 g/mol
Exact Mass290.06
IUPAC Name3-tert-butyl-5-(chloromethyl)-1-(2,2,2-trifluoroethyl)pyrazole;hydrochloride
SMILESCC(C)(C)c1cc(CCl)n(CC(F)(F)F)n1.Cl
InChIInChI=1S/C10H14ClF3N2.ClH/c1-9(2,3)8-4-7(5-11)16(15-8)6-10(12,13)14;/h4H,5-6H2,1-3H3;1H
InChIKeyLSOUFMPOVSFRBF-UHFFFAOYSA-N
XLogP3.90
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.14
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 3-tert-butyl-5-(chloromethyl)-1-(2,2,2-trifluoroethyl)pyrazole;hydrochloride?
The IUPAC name of 3-tert-butyl-5-(chloromethyl)-1-(2,2,2-trifluoroethyl)pyrazole;hydrochloride (CID 68777770) is 3-tert-butyl-5-(chloromethyl)-1-(2,2,2-trifluoroethyl)pyrazole;hydrochloride.
What is the SMILES notation for 3-tert-butyl-5-(chloromethyl)-1-(2,2,2-trifluoroethyl)pyrazole;hydrochloride?
The canonical SMILES for 3-tert-butyl-5-(chloromethyl)-1-(2,2,2-trifluoroethyl)pyrazole;hydrochloride is CC(C)(C)c1cc(CCl)n(CC(F)(F)F)n1.Cl.
What is the InChIKey of 3-tert-butyl-5-(chloromethyl)-1-(2,2,2-trifluoroethyl)pyrazole;hydrochloride?
The InChIKey is LSOUFMPOVSFRBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14ClF3N2.ClH/c1-9(2,3)8-4-7(5-11)16(15-8)6-10(12,13)14;/h4H,5-6H2,1-3H3;1H.
What are the key properties of 3-tert-butyl-5-(chloromethyl)-1-(2,2,2-trifluoroethyl)pyrazole;hydrochloride?
3-tert-butyl-5-(chloromethyl)-1-(2,2,2-trifluoroethyl)pyrazole;hydrochloride has a molecular weight of 291.14 g/mol, XLogP of 3.90, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-5-(chloromethyl)-1-(2,2,2-trifluoroethyl)pyrazole;hydrochloride is sourced from PubChem (CID 68777770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).