tert-butyl 2-[4-(fluoromethyl)triazol-1-yl]acetate

C9H14FN3O2 — CID 119053791

IUPACtert-butyl 2-[4-(fluoromethyl)triazol-1-yl]acetate
SMILESCC(C)(C)OC(=O)Cn1cc(CF)nn1
InChIInChI=1S/C9H14FN3O2/c1-9(2,3)15-8(14)6-13-5-7(4-10)11-12-13/h5H,4,6H2,1-3H3
InChIKeyQGGRDKBIIXVNPP-UHFFFAOYSA-N
MW215.23 g/mol
LogP1.09
Rot. Bonds3

About tert-butyl 2-[4-(fluoromethyl)triazol-1-yl]acetate

tert-butyl 2-[4-(fluoromethyl)triazol-1-yl]acetate (PubChem CID 119053791) has the molecular formula C9H14FN3O2 and a molecular weight of 215.23 g/mol. Its IUPAC name is tert-butyl 2-[4-(fluoromethyl)triazol-1-yl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[4-(fluoromethyl)triazol-1-yl]acetate
PubChem CID119053791
Molecular FormulaC9H14FN3O2
Molecular Weight215.23 g/mol
Exact Mass215.11
IUPAC Nametert-butyl 2-[4-(fluoromethyl)triazol-1-yl]acetate
SMILESCC(C)(C)OC(=O)Cn1cc(CF)nn1
InChIInChI=1S/C9H14FN3O2/c1-9(2,3)15-8(14)6-13-5-7(4-10)11-12-13/h5H,4,6H2,1-3H3
InChIKeyQGGRDKBIIXVNPP-UHFFFAOYSA-N
XLogP1.09
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.23
LogP ≤ 51.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[4-(fluoromethyl)triazol-1-yl]acetate?
The IUPAC name of tert-butyl 2-[4-(fluoromethyl)triazol-1-yl]acetate (CID 119053791) is tert-butyl 2-[4-(fluoromethyl)triazol-1-yl]acetate.
What is the SMILES notation for tert-butyl 2-[4-(fluoromethyl)triazol-1-yl]acetate?
The canonical SMILES for tert-butyl 2-[4-(fluoromethyl)triazol-1-yl]acetate is CC(C)(C)OC(=O)Cn1cc(CF)nn1.
What is the InChIKey of tert-butyl 2-[4-(fluoromethyl)triazol-1-yl]acetate?
The InChIKey is QGGRDKBIIXVNPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14FN3O2/c1-9(2,3)15-8(14)6-13-5-7(4-10)11-12-13/h5H,4,6H2,1-3H3.
What are the key properties of tert-butyl 2-[4-(fluoromethyl)triazol-1-yl]acetate?
tert-butyl 2-[4-(fluoromethyl)triazol-1-yl]acetate has a molecular weight of 215.23 g/mol, XLogP of 1.09, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[4-(fluoromethyl)triazol-1-yl]acetate is sourced from PubChem (CID 119053791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).