5,5,5-trifluoro-1-(1-methyltriazol-4-yl)pentan-2-one

C8H10F3N3O — CID 107047297

IUPAC5,5,5-trifluoro-1-(1-methyltriazol-4-yl)pentan-2-one
SMILESCn1cc(CC(=O)CCC(F)(F)F)nn1
InChIInChI=1S/C8H10F3N3O/c1-14-5-6(12-13-14)4-7(15)2-3-8(9,10)11/h5H,2-4H2,1H3
InChIKeyZYQZNJYCIKLIKW-UHFFFAOYSA-N
MW221.18 g/mol
LogP1.27
Rot. Bonds4

About 5,5,5-trifluoro-1-(1-methyltriazol-4-yl)pentan-2-one

5,5,5-trifluoro-1-(1-methyltriazol-4-yl)pentan-2-one (PubChem CID 107047297) has the molecular formula C8H10F3N3O and a molecular weight of 221.18 g/mol. Its IUPAC name is 5,5,5-trifluoro-1-(1-methyltriazol-4-yl)pentan-2-one.

Molecular Properties

Compound Name5,5,5-trifluoro-1-(1-methyltriazol-4-yl)pentan-2-one
PubChem CID107047297
Molecular FormulaC8H10F3N3O
Molecular Weight221.18 g/mol
Exact Mass221.08
IUPAC Name5,5,5-trifluoro-1-(1-methyltriazol-4-yl)pentan-2-one
SMILESCn1cc(CC(=O)CCC(F)(F)F)nn1
InChIInChI=1S/C8H10F3N3O/c1-14-5-6(12-13-14)4-7(15)2-3-8(9,10)11/h5H,2-4H2,1H3
InChIKeyZYQZNJYCIKLIKW-UHFFFAOYSA-N
XLogP1.27
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.18
LogP ≤ 51.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-[1-(2-Fluoroethyl)triazol-4-yl]butan-2-one
CID 59247906
1-[4-(3-Fluoropropyl)triazol-1-yl]butan-2-one
CID 59247921
1-[4-(3-Fluoropropyl)triazol-1-yl]propan-2-one
CID 59247933
5-[1-(2-Fluoroethyl)triazol-4-yl]pentan-2-one
CID 130383481
6-[4-(2-Fluoroethyl)triazol-1-yl]-2-methylhexan-3-one
CID 130383514
5-[3-(2-Fluoroethyl)triazol-4-yl]pentan-2-one
CID 155274991
2-[1-(4-Methyl-3-oxopentyl)triazol-4-yl]acetyl fluoride
CID 170368249
1-[3-(2-Fluoroethyl)triazol-4-yl]propan-2-one
CID 84654022
4-Butyl-1-(2,2,2-trifluoroethyl)triazole
CID 86033493
4,4,4-Trifluoro-1-(1-methyltriazol-4-yl)butan-2-one
CID 107046921
1,1,1-trifluoro-3-(1-methyl-1H-1,2,3-triazol-4-yl)propan-2-one
CID 107047005
1,1-Difluoro-3-(1-methyltriazol-4-yl)propan-2-one
CID 107047436

Frequently Asked Questions

What is the IUPAC name of 5,5,5-trifluoro-1-(1-methyltriazol-4-yl)pentan-2-one?
The IUPAC name of 5,5,5-trifluoro-1-(1-methyltriazol-4-yl)pentan-2-one (CID 107047297) is 5,5,5-trifluoro-1-(1-methyltriazol-4-yl)pentan-2-one.
What is the SMILES notation for 5,5,5-trifluoro-1-(1-methyltriazol-4-yl)pentan-2-one?
The canonical SMILES for 5,5,5-trifluoro-1-(1-methyltriazol-4-yl)pentan-2-one is Cn1cc(CC(=O)CCC(F)(F)F)nn1.
What is the InChIKey of 5,5,5-trifluoro-1-(1-methyltriazol-4-yl)pentan-2-one?
The InChIKey is ZYQZNJYCIKLIKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10F3N3O/c1-14-5-6(12-13-14)4-7(15)2-3-8(9,10)11/h5H,2-4H2,1H3.
What are the key properties of 5,5,5-trifluoro-1-(1-methyltriazol-4-yl)pentan-2-one?
5,5,5-trifluoro-1-(1-methyltriazol-4-yl)pentan-2-one has a molecular weight of 221.18 g/mol, XLogP of 1.27, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5,5-trifluoro-1-(1-methyltriazol-4-yl)pentan-2-one is sourced from PubChem (CID 107047297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).