3-amino-4,4,4-trifluoro-3-methyl-1-(2-methyl-1,2,4-triazol-3-yl)butan-2-one

C8H11F3N4O — CID 116593089

IUPAC3-amino-4,4,4-trifluoro-3-methyl-1-(2-methyl-1,2,4-triazol-3-yl)butan-2-one
SMILESCn1ncnc1CC(=O)C(C)(N)C(F)(F)F
InChIInChI=1S/C8H11F3N4O/c1-7(12,8(9,10)11)5(16)3-6-13-4-14-15(6)2/h4H,3,12H2,1-2H3
InChIKeyHOTONRRCAUSOFA-UHFFFAOYSA-N
MW236.20 g/mol
LogP0.21
Rot. Bonds3

About 3-amino-4,4,4-trifluoro-3-methyl-1-(2-methyl-1,2,4-triazol-3-yl)butan-2-one

3-amino-4,4,4-trifluoro-3-methyl-1-(2-methyl-1,2,4-triazol-3-yl)butan-2-one (PubChem CID 116593089) has the molecular formula C8H11F3N4O and a molecular weight of 236.20 g/mol. Its IUPAC name is 3-amino-4,4,4-trifluoro-3-methyl-1-(2-methyl-1,2,4-triazol-3-yl)butan-2-one.

Molecular Properties

Compound Name3-amino-4,4,4-trifluoro-3-methyl-1-(2-methyl-1,2,4-triazol-3-yl)butan-2-one
PubChem CID116593089
Molecular FormulaC8H11F3N4O
Molecular Weight236.20 g/mol
Exact Mass236.09
IUPAC Name3-amino-4,4,4-trifluoro-3-methyl-1-(2-methyl-1,2,4-triazol-3-yl)butan-2-one
SMILESCn1ncnc1CC(=O)C(C)(N)C(F)(F)F
InChIInChI=1S/C8H11F3N4O/c1-7(12,8(9,10)11)5(16)3-6-13-4-14-15(6)2/h4H,3,12H2,1-2H3
InChIKeyHOTONRRCAUSOFA-UHFFFAOYSA-N
XLogP0.21
TPSA73.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.20
LogP ≤ 50.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-amino-4,4,4-trifluoro-3-methyl-1-(2-methyl-1,2,4-triazol-3-yl)butan-2-one?
The IUPAC name of 3-amino-4,4,4-trifluoro-3-methyl-1-(2-methyl-1,2,4-triazol-3-yl)butan-2-one (CID 116593089) is 3-amino-4,4,4-trifluoro-3-methyl-1-(2-methyl-1,2,4-triazol-3-yl)butan-2-one.
What is the SMILES notation for 3-amino-4,4,4-trifluoro-3-methyl-1-(2-methyl-1,2,4-triazol-3-yl)butan-2-one?
The canonical SMILES for 3-amino-4,4,4-trifluoro-3-methyl-1-(2-methyl-1,2,4-triazol-3-yl)butan-2-one is Cn1ncnc1CC(=O)C(C)(N)C(F)(F)F.
What is the InChIKey of 3-amino-4,4,4-trifluoro-3-methyl-1-(2-methyl-1,2,4-triazol-3-yl)butan-2-one?
The InChIKey is HOTONRRCAUSOFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11F3N4O/c1-7(12,8(9,10)11)5(16)3-6-13-4-14-15(6)2/h4H,3,12H2,1-2H3.
What are the key properties of 3-amino-4,4,4-trifluoro-3-methyl-1-(2-methyl-1,2,4-triazol-3-yl)butan-2-one?
3-amino-4,4,4-trifluoro-3-methyl-1-(2-methyl-1,2,4-triazol-3-yl)butan-2-one has a molecular weight of 236.20 g/mol, XLogP of 0.21, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4,4,4-trifluoro-3-methyl-1-(2-methyl-1,2,4-triazol-3-yl)butan-2-one is sourced from PubChem (CID 116593089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).