4-(chloromethyl)-1-(3,3,3-trifluoropropyl)triazole

C6H7ClF3N3 — CID 64565541

IUPAC4-(chloromethyl)-1-(3,3,3-trifluoropropyl)triazole
SMILESFC(F)(F)CCn1cc(CCl)nn1
InChIInChI=1S/C6H7ClF3N3/c7-3-5-4-13(12-11-5)2-1-6(8,9)10/h4H,1-3H2
InChIKeyXQUJRBYLIIMJCT-UHFFFAOYSA-N
MW213.59 g/mol
LogP1.97
Rot. Bonds3

About 4-(chloromethyl)-1-(3,3,3-trifluoropropyl)triazole

4-(chloromethyl)-1-(3,3,3-trifluoropropyl)triazole (PubChem CID 64565541) has the molecular formula C6H7ClF3N3 and a molecular weight of 213.59 g/mol. Its IUPAC name is 4-(chloromethyl)-1-(3,3,3-trifluoropropyl)triazole.

Molecular Properties

Compound Name4-(chloromethyl)-1-(3,3,3-trifluoropropyl)triazole
PubChem CID64565541
Molecular FormulaC6H7ClF3N3
Molecular Weight213.59 g/mol
Exact Mass213.03
IUPAC Name4-(chloromethyl)-1-(3,3,3-trifluoropropyl)triazole
SMILESFC(F)(F)CCn1cc(CCl)nn1
InChIInChI=1S/C6H7ClF3N3/c7-3-5-4-13(12-11-5)2-1-6(8,9)10/h4H,1-3H2
InChIKeyXQUJRBYLIIMJCT-UHFFFAOYSA-N
XLogP1.97
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.59
LogP ≤ 51.97
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)-1-(3,3,3-trifluoropropyl)triazole?
The IUPAC name of 4-(chloromethyl)-1-(3,3,3-trifluoropropyl)triazole (CID 64565541) is 4-(chloromethyl)-1-(3,3,3-trifluoropropyl)triazole.
What is the SMILES notation for 4-(chloromethyl)-1-(3,3,3-trifluoropropyl)triazole?
The canonical SMILES for 4-(chloromethyl)-1-(3,3,3-trifluoropropyl)triazole is FC(F)(F)CCn1cc(CCl)nn1.
What is the InChIKey of 4-(chloromethyl)-1-(3,3,3-trifluoropropyl)triazole?
The InChIKey is XQUJRBYLIIMJCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7ClF3N3/c7-3-5-4-13(12-11-5)2-1-6(8,9)10/h4H,1-3H2.
What are the key properties of 4-(chloromethyl)-1-(3,3,3-trifluoropropyl)triazole?
4-(chloromethyl)-1-(3,3,3-trifluoropropyl)triazole has a molecular weight of 213.59 g/mol, XLogP of 1.97, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(chloromethyl)-1-(3,3,3-trifluoropropyl)triazole is sourced from PubChem (CID 64565541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).