methyl 1-(1,1,2,3,3,3-hexafluoropropyl)triazole-4-carboxylate

C7H5F6N3O2 — CID 550444

IUPACmethyl 1-(1,1,2,3,3,3-hexafluoropropyl)triazole-4-carboxylate
SMILESCOC(=O)c1cn(C(F)(F)C(F)C(F)(F)F)nn1
InChIInChI=1S/C7H5F6N3O2/c1-18-4(17)3-2-16(15-14-3)7(12,13)5(8)6(9,10)11/h2,5H,1H3
InChIKeyYPECWXWCYOPEMK-UHFFFAOYSA-N
MW277.12 g/mol
LogP1.51
Rot. Bonds3

About methyl 1-(1,1,2,3,3,3-hexafluoropropyl)triazole-4-carboxylate

methyl 1-(1,1,2,3,3,3-hexafluoropropyl)triazole-4-carboxylate (PubChem CID 550444) has the molecular formula C7H5F6N3O2 and a molecular weight of 277.12 g/mol. Its IUPAC name is methyl 1-(1,1,2,3,3,3-hexafluoropropyl)triazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-(1,1,2,3,3,3-hexafluoropropyl)triazole-4-carboxylate
PubChem CID550444
Molecular FormulaC7H5F6N3O2
Molecular Weight277.12 g/mol
Exact Mass277.03
IUPAC Namemethyl 1-(1,1,2,3,3,3-hexafluoropropyl)triazole-4-carboxylate
SMILESCOC(=O)c1cn(C(F)(F)C(F)C(F)(F)F)nn1
InChIInChI=1S/C7H5F6N3O2/c1-18-4(17)3-2-16(15-14-3)7(12,13)5(8)6(9,10)11/h2,5H,1H3
InChIKeyYPECWXWCYOPEMK-UHFFFAOYSA-N
XLogP1.51
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.12
LogP ≤ 51.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 1-(1,1,2,3,3,3-hexafluoropropyl)triazole-4-carboxylate?
The IUPAC name of methyl 1-(1,1,2,3,3,3-hexafluoropropyl)triazole-4-carboxylate (CID 550444) is methyl 1-(1,1,2,3,3,3-hexafluoropropyl)triazole-4-carboxylate.
What is the SMILES notation for methyl 1-(1,1,2,3,3,3-hexafluoropropyl)triazole-4-carboxylate?
The canonical SMILES for methyl 1-(1,1,2,3,3,3-hexafluoropropyl)triazole-4-carboxylate is COC(=O)c1cn(C(F)(F)C(F)C(F)(F)F)nn1.
What is the InChIKey of methyl 1-(1,1,2,3,3,3-hexafluoropropyl)triazole-4-carboxylate?
The InChIKey is YPECWXWCYOPEMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5F6N3O2/c1-18-4(17)3-2-16(15-14-3)7(12,13)5(8)6(9,10)11/h2,5H,1H3.
What are the key properties of methyl 1-(1,1,2,3,3,3-hexafluoropropyl)triazole-4-carboxylate?
methyl 1-(1,1,2,3,3,3-hexafluoropropyl)triazole-4-carboxylate has a molecular weight of 277.12 g/mol, XLogP of 1.51, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(1,1,2,3,3,3-hexafluoropropyl)triazole-4-carboxylate is sourced from PubChem (CID 550444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).