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

C8H12FN3O — CID 13021647

IUPAC1-fluoro-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-one
SMILESCC(C)(C)C(=O)C(F)n1cncn1
InChIInChI=1S/C8H12FN3O/c1-8(2,3)6(13)7(9)12-5-10-4-11-12/h4-5,7H,1-3H3
InChIKeyNFOJCFJMRNDJNY-UHFFFAOYSA-N
MW185.20 g/mol
LogP1.36
Rot. Bonds2

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

1-fluoro-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-one (PubChem CID 13021647) has the molecular formula C8H12FN3O and a molecular weight of 185.20 g/mol. Its IUPAC name is 1-fluoro-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-one.

Molecular Properties

Compound Name1-fluoro-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-one
PubChem CID13021647
Molecular FormulaC8H12FN3O
Molecular Weight185.20 g/mol
Exact Mass185.10
IUPAC Name1-fluoro-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-one
SMILESCC(C)(C)C(=O)C(F)n1cncn1
InChIInChI=1S/C8H12FN3O/c1-8(2,3)6(13)7(9)12-5-10-4-11-12/h4-5,7H,1-3H3
InChIKeyNFOJCFJMRNDJNY-UHFFFAOYSA-N
XLogP1.36
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.20
LogP ≤ 51.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-fluoro-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-one?
The IUPAC name of 1-fluoro-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-one (CID 13021647) is 1-fluoro-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-one.
What is the SMILES notation for 1-fluoro-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-one?
The canonical SMILES for 1-fluoro-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-one is CC(C)(C)C(=O)C(F)n1cncn1.
What is the InChIKey of 1-fluoro-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-one?
The InChIKey is NFOJCFJMRNDJNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12FN3O/c1-8(2,3)6(13)7(9)12-5-10-4-11-12/h4-5,7H,1-3H3.
What are the key properties of 1-fluoro-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-one?
1-fluoro-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-one has a molecular weight of 185.20 g/mol, XLogP of 1.36, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-fluoro-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-one is sourced from PubChem (CID 13021647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).