3,3-difluoro-1-(2-methyltriazol-4-yl)butan-2-one

C7H9F2N3O — CID 130708382

IUPAC3,3-difluoro-1-(2-methyltriazol-4-yl)butan-2-one
SMILESCn1ncc(CC(=O)C(C)(F)F)n1
InChIInChI=1S/C7H9F2N3O/c1-7(8,9)6(13)3-5-4-10-12(2)11-5/h4H,3H2,1-2H3
InChIKeyQSXRRWJXBCLQBQ-UHFFFAOYSA-N
MW189.17 g/mol
LogP0.58
Rot. Bonds3

About 3,3-difluoro-1-(2-methyltriazol-4-yl)butan-2-one

3,3-difluoro-1-(2-methyltriazol-4-yl)butan-2-one (PubChem CID 130708382) has the molecular formula C7H9F2N3O and a molecular weight of 189.17 g/mol. Its IUPAC name is 3,3-difluoro-1-(2-methyltriazol-4-yl)butan-2-one.

Molecular Properties

Compound Name3,3-difluoro-1-(2-methyltriazol-4-yl)butan-2-one
PubChem CID130708382
Molecular FormulaC7H9F2N3O
Molecular Weight189.17 g/mol
Exact Mass189.07
IUPAC Name3,3-difluoro-1-(2-methyltriazol-4-yl)butan-2-one
SMILESCn1ncc(CC(=O)C(C)(F)F)n1
InChIInChI=1S/C7H9F2N3O/c1-7(8,9)6(13)3-5-4-10-12(2)11-5/h4H,3H2,1-2H3
InChIKeyQSXRRWJXBCLQBQ-UHFFFAOYSA-N
XLogP0.58
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.17
LogP ≤ 50.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3,3-difluoro-1-(2-methyltriazol-4-yl)butan-2-one?
The IUPAC name of 3,3-difluoro-1-(2-methyltriazol-4-yl)butan-2-one (CID 130708382) is 3,3-difluoro-1-(2-methyltriazol-4-yl)butan-2-one.
What is the SMILES notation for 3,3-difluoro-1-(2-methyltriazol-4-yl)butan-2-one?
The canonical SMILES for 3,3-difluoro-1-(2-methyltriazol-4-yl)butan-2-one is Cn1ncc(CC(=O)C(C)(F)F)n1.
What is the InChIKey of 3,3-difluoro-1-(2-methyltriazol-4-yl)butan-2-one?
The InChIKey is QSXRRWJXBCLQBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9F2N3O/c1-7(8,9)6(13)3-5-4-10-12(2)11-5/h4H,3H2,1-2H3.
What are the key properties of 3,3-difluoro-1-(2-methyltriazol-4-yl)butan-2-one?
3,3-difluoro-1-(2-methyltriazol-4-yl)butan-2-one has a molecular weight of 189.17 g/mol, XLogP of 0.58, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-difluoro-1-(2-methyltriazol-4-yl)butan-2-one is sourced from PubChem (CID 130708382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).