ethyl 5-(1,1-difluoropropyl)-2H-triazole-4-carboxylate

C8H11F2N3O2 — CID 165466768

IUPACethyl 5-(1,1-difluoropropyl)-2H-triazole-4-carboxylate
SMILESCCOC(=O)c1n[nH]nc1C(F)(F)CC
InChIInChI=1S/C8H11F2N3O2/c1-3-8(9,10)6-5(11-13-12-6)7(14)15-4-2/h3-4H2,1-2H3,(H,11,12,13)
InChIKeyZQKPOHMYTXLZNM-UHFFFAOYSA-N
MW219.19 g/mol
LogP1.48
Rot. Bonds4

About ethyl 5-(1,1-difluoropropyl)-2H-triazole-4-carboxylate

ethyl 5-(1,1-difluoropropyl)-2H-triazole-4-carboxylate (PubChem CID 165466768) has the molecular formula C8H11F2N3O2 and a molecular weight of 219.19 g/mol. Its IUPAC name is ethyl 5-(1,1-difluoropropyl)-2H-triazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-(1,1-difluoropropyl)-2H-triazole-4-carboxylate
PubChem CID165466768
Molecular FormulaC8H11F2N3O2
Molecular Weight219.19 g/mol
Exact Mass219.08
IUPAC Nameethyl 5-(1,1-difluoropropyl)-2H-triazole-4-carboxylate
SMILESCCOC(=O)c1n[nH]nc1C(F)(F)CC
InChIInChI=1S/C8H11F2N3O2/c1-3-8(9,10)6-5(11-13-12-6)7(14)15-4-2/h3-4H2,1-2H3,(H,11,12,13)
InChIKeyZQKPOHMYTXLZNM-UHFFFAOYSA-N
XLogP1.48
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.19
LogP ≤ 51.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-(1,1-difluoropropyl)-2H-triazole-4-carboxylate?
The IUPAC name of ethyl 5-(1,1-difluoropropyl)-2H-triazole-4-carboxylate (CID 165466768) is ethyl 5-(1,1-difluoropropyl)-2H-triazole-4-carboxylate.
What is the SMILES notation for ethyl 5-(1,1-difluoropropyl)-2H-triazole-4-carboxylate?
The canonical SMILES for ethyl 5-(1,1-difluoropropyl)-2H-triazole-4-carboxylate is CCOC(=O)c1n[nH]nc1C(F)(F)CC.
What is the InChIKey of ethyl 5-(1,1-difluoropropyl)-2H-triazole-4-carboxylate?
The InChIKey is ZQKPOHMYTXLZNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11F2N3O2/c1-3-8(9,10)6-5(11-13-12-6)7(14)15-4-2/h3-4H2,1-2H3,(H,11,12,13).
What are the key properties of ethyl 5-(1,1-difluoropropyl)-2H-triazole-4-carboxylate?
ethyl 5-(1,1-difluoropropyl)-2H-triazole-4-carboxylate has a molecular weight of 219.19 g/mol, XLogP of 1.48, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(1,1-difluoropropyl)-2H-triazole-4-carboxylate is sourced from PubChem (CID 165466768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).