1-(2,2-difluoroethyl)-5-propan-2-yltriazole-4-carboxylic acid

C8H11F2N3O2 — CID 62055031

IUPAC1-(2,2-difluoroethyl)-5-propan-2-yltriazole-4-carboxylic acid
SMILESCC(C)c1c(C(=O)O)nnn1CC(F)F
InChIInChI=1S/C8H11F2N3O2/c1-4(2)7-6(8(14)15)11-12-13(7)3-5(9)10/h4-5H,3H2,1-2H3,(H,14,15)
InChIKeyYHQJZFLLMDEZFD-UHFFFAOYSA-N
MW219.19 g/mol
LogP1.36
Rot. Bonds4

About 1-(2,2-difluoroethyl)-5-propan-2-yltriazole-4-carboxylic acid

1-(2,2-difluoroethyl)-5-propan-2-yltriazole-4-carboxylic acid (PubChem CID 62055031) has the molecular formula C8H11F2N3O2 and a molecular weight of 219.19 g/mol. Its IUPAC name is 1-(2,2-difluoroethyl)-5-propan-2-yltriazole-4-carboxylic acid.

Molecular Properties

Compound Name1-(2,2-difluoroethyl)-5-propan-2-yltriazole-4-carboxylic acid
PubChem CID62055031
Molecular FormulaC8H11F2N3O2
Molecular Weight219.19 g/mol
Exact Mass219.08
IUPAC Name1-(2,2-difluoroethyl)-5-propan-2-yltriazole-4-carboxylic acid
SMILESCC(C)c1c(C(=O)O)nnn1CC(F)F
InChIInChI=1S/C8H11F2N3O2/c1-4(2)7-6(8(14)15)11-12-13(7)3-5(9)10/h4-5H,3H2,1-2H3,(H,14,15)
InChIKeyYHQJZFLLMDEZFD-UHFFFAOYSA-N
XLogP1.36
TPSA68.01 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 ≤ 51.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(2,2-difluoroethyl)-5-propan-2-yltriazole-4-carboxylic acid?
The IUPAC name of 1-(2,2-difluoroethyl)-5-propan-2-yltriazole-4-carboxylic acid (CID 62055031) is 1-(2,2-difluoroethyl)-5-propan-2-yltriazole-4-carboxylic acid.
What is the SMILES notation for 1-(2,2-difluoroethyl)-5-propan-2-yltriazole-4-carboxylic acid?
The canonical SMILES for 1-(2,2-difluoroethyl)-5-propan-2-yltriazole-4-carboxylic acid is CC(C)c1c(C(=O)O)nnn1CC(F)F.
What is the InChIKey of 1-(2,2-difluoroethyl)-5-propan-2-yltriazole-4-carboxylic acid?
The InChIKey is YHQJZFLLMDEZFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11F2N3O2/c1-4(2)7-6(8(14)15)11-12-13(7)3-5(9)10/h4-5H,3H2,1-2H3,(H,14,15).
What are the key properties of 1-(2,2-difluoroethyl)-5-propan-2-yltriazole-4-carboxylic acid?
1-(2,2-difluoroethyl)-5-propan-2-yltriazole-4-carboxylic acid has a molecular weight of 219.19 g/mol, XLogP of 1.36, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2-difluoroethyl)-5-propan-2-yltriazole-4-carboxylic acid is sourced from PubChem (CID 62055031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).