4,4,4-trifluoro-1-(1-methyltriazol-4-yl)butan-2-one

C7H8F3N3O — CID 107046921

IUPAC4,4,4-trifluoro-1-(1-methyltriazol-4-yl)butan-2-one
SMILESCn1cc(CC(=O)CC(F)(F)F)nn1
InChIInChI=1S/C7H8F3N3O/c1-13-4-5(11-12-13)2-6(14)3-7(8,9)10/h4H,2-3H2,1H3
InChIKeyIFZOEOWEZJTDKU-UHFFFAOYSA-N
MW207.15 g/mol
LogP0.88
Rot. Bonds3

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

4,4,4-trifluoro-1-(1-methyltriazol-4-yl)butan-2-one (PubChem CID 107046921) has the molecular formula C7H8F3N3O and a molecular weight of 207.15 g/mol. Its IUPAC name is 4,4,4-trifluoro-1-(1-methyltriazol-4-yl)butan-2-one.

Molecular Properties

Compound Name4,4,4-trifluoro-1-(1-methyltriazol-4-yl)butan-2-one
PubChem CID107046921
Molecular FormulaC7H8F3N3O
Molecular Weight207.15 g/mol
Exact Mass207.06
IUPAC Name4,4,4-trifluoro-1-(1-methyltriazol-4-yl)butan-2-one
SMILESCn1cc(CC(=O)CC(F)(F)F)nn1
InChIInChI=1S/C7H8F3N3O/c1-13-4-5(11-12-13)2-6(14)3-7(8,9)10/h4H,2-3H2,1H3
InChIKeyIFZOEOWEZJTDKU-UHFFFAOYSA-N
XLogP0.88
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.15
LogP ≤ 50.88
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
4-(4-Fluorobutyl)-1-methyltriazole
CID 68256607
3-[1-(2-Fluoroethyl)triazol-4-yl]propanal
CID 118200400
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
4-Butyl-1-(trifluoromethyl)triazole
CID 138629088
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

Frequently Asked Questions

What is the IUPAC name of 4,4,4-trifluoro-1-(1-methyltriazol-4-yl)butan-2-one?
The IUPAC name of 4,4,4-trifluoro-1-(1-methyltriazol-4-yl)butan-2-one (CID 107046921) is 4,4,4-trifluoro-1-(1-methyltriazol-4-yl)butan-2-one.
What is the SMILES notation for 4,4,4-trifluoro-1-(1-methyltriazol-4-yl)butan-2-one?
The canonical SMILES for 4,4,4-trifluoro-1-(1-methyltriazol-4-yl)butan-2-one is Cn1cc(CC(=O)CC(F)(F)F)nn1.
What is the InChIKey of 4,4,4-trifluoro-1-(1-methyltriazol-4-yl)butan-2-one?
The InChIKey is IFZOEOWEZJTDKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8F3N3O/c1-13-4-5(11-12-13)2-6(14)3-7(8,9)10/h4H,2-3H2,1H3.
What are the key properties of 4,4,4-trifluoro-1-(1-methyltriazol-4-yl)butan-2-one?
4,4,4-trifluoro-1-(1-methyltriazol-4-yl)butan-2-one has a molecular weight of 207.15 g/mol, XLogP of 0.88, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,4-trifluoro-1-(1-methyltriazol-4-yl)butan-2-one is sourced from PubChem (CID 107046921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).