4-fluoro-3,3-dimethyl-1-(1H-1,2,4-triazol-5-yl)butan-2-one

C8H12FN3O — CID 70553244

IUPAC4-fluoro-3,3-dimethyl-1-(1H-1,2,4-triazol-5-yl)butan-2-one
SMILESCC(C)(CF)C(=O)Cc1ncn[nH]1
InChIInChI=1S/C8H12FN3O/c1-8(2,4-9)6(13)3-7-10-5-11-12-7/h5H,3-4H2,1-2H3,(H,10,11,12)
InChIKeyIDYYZIYEOCLYCS-UHFFFAOYSA-N
MW185.20 g/mol
LogP0.91
Rot. Bonds4

About 4-fluoro-3,3-dimethyl-1-(1H-1,2,4-triazol-5-yl)butan-2-one

4-fluoro-3,3-dimethyl-1-(1H-1,2,4-triazol-5-yl)butan-2-one (PubChem CID 70553244) has the molecular formula C8H12FN3O and a molecular weight of 185.20 g/mol. Its IUPAC name is 4-fluoro-3,3-dimethyl-1-(1H-1,2,4-triazol-5-yl)butan-2-one.

Molecular Properties

Compound Name4-fluoro-3,3-dimethyl-1-(1H-1,2,4-triazol-5-yl)butan-2-one
PubChem CID70553244
Molecular FormulaC8H12FN3O
Molecular Weight185.20 g/mol
Exact Mass185.10
IUPAC Name4-fluoro-3,3-dimethyl-1-(1H-1,2,4-triazol-5-yl)butan-2-one
SMILESCC(C)(CF)C(=O)Cc1ncn[nH]1
InChIInChI=1S/C8H12FN3O/c1-8(2,4-9)6(13)3-7-10-5-11-12-7/h5H,3-4H2,1-2H3,(H,10,11,12)
InChIKeyIDYYZIYEOCLYCS-UHFFFAOYSA-N
XLogP0.91
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.20
LogP ≤ 50.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-3,3-dimethyl-1-(1H-1,2,4-triazol-5-yl)butan-2-one?
The IUPAC name of 4-fluoro-3,3-dimethyl-1-(1H-1,2,4-triazol-5-yl)butan-2-one (CID 70553244) is 4-fluoro-3,3-dimethyl-1-(1H-1,2,4-triazol-5-yl)butan-2-one.
What is the SMILES notation for 4-fluoro-3,3-dimethyl-1-(1H-1,2,4-triazol-5-yl)butan-2-one?
The canonical SMILES for 4-fluoro-3,3-dimethyl-1-(1H-1,2,4-triazol-5-yl)butan-2-one is CC(C)(CF)C(=O)Cc1ncn[nH]1.
What is the InChIKey of 4-fluoro-3,3-dimethyl-1-(1H-1,2,4-triazol-5-yl)butan-2-one?
The InChIKey is IDYYZIYEOCLYCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12FN3O/c1-8(2,4-9)6(13)3-7-10-5-11-12-7/h5H,3-4H2,1-2H3,(H,10,11,12).
What are the key properties of 4-fluoro-3,3-dimethyl-1-(1H-1,2,4-triazol-5-yl)butan-2-one?
4-fluoro-3,3-dimethyl-1-(1H-1,2,4-triazol-5-yl)butan-2-one has a molecular weight of 185.20 g/mol, XLogP of 0.91, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-3,3-dimethyl-1-(1H-1,2,4-triazol-5-yl)butan-2-one is sourced from PubChem (CID 70553244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).