1-[2,2-dimethyl-3-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]cyclopropyl]-2,2-dimethylpropan-1-one

C13H18F3N3O — CID 91505774

IUPAC1-[2,2-dimethyl-3-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]cyclopropyl]-2,2-dimethylpropan-1-one
SMILESCC(C)(C)C(=O)C1C(n2cnc(C(F)(F)F)n2)C1(C)C
InChIInChI=1S/C13H18F3N3O/c1-11(2,3)9(20)7-8(12(7,4)5)19-6-17-10(18-19)13(14,15)16/h6-8H,1-5H3
InChIKeyMPSBDHUYHAYZIU-UHFFFAOYSA-N
MW289.30 g/mol
LogP3.11
Rot. Bonds2

About 1-[2,2-dimethyl-3-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]cyclopropyl]-2,2-dimethylpropan-1-one

1-[2,2-dimethyl-3-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]cyclopropyl]-2,2-dimethylpropan-1-one (PubChem CID 91505774) has the molecular formula C13H18F3N3O and a molecular weight of 289.30 g/mol. Its IUPAC name is 1-[2,2-dimethyl-3-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]cyclopropyl]-2,2-dimethylpropan-1-one.

Molecular Properties

Compound Name1-[2,2-dimethyl-3-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]cyclopropyl]-2,2-dimethylpropan-1-one
PubChem CID91505774
Molecular FormulaC13H18F3N3O
Molecular Weight289.30 g/mol
Exact Mass289.14
IUPAC Name1-[2,2-dimethyl-3-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]cyclopropyl]-2,2-dimethylpropan-1-one
SMILESCC(C)(C)C(=O)C1C(n2cnc(C(F)(F)F)n2)C1(C)C
InChIInChI=1S/C13H18F3N3O/c1-11(2,3)9(20)7-8(12(7,4)5)19-6-17-10(18-19)13(14,15)16/h6-8H,1-5H3
InChIKeyMPSBDHUYHAYZIU-UHFFFAOYSA-N
XLogP3.11
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.30
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-[2,2-dimethyl-3-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]cyclopropyl]-2,2-dimethylpropan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[2,2-dimethyl-3-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]cyclopropyl]-2,2-dimethylpropan-1-one?
The IUPAC name of 1-[2,2-dimethyl-3-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]cyclopropyl]-2,2-dimethylpropan-1-one (CID 91505774) is 1-[2,2-dimethyl-3-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]cyclopropyl]-2,2-dimethylpropan-1-one.
What is the SMILES notation for 1-[2,2-dimethyl-3-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]cyclopropyl]-2,2-dimethylpropan-1-one?
The canonical SMILES for 1-[2,2-dimethyl-3-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]cyclopropyl]-2,2-dimethylpropan-1-one is CC(C)(C)C(=O)C1C(n2cnc(C(F)(F)F)n2)C1(C)C.
What is the InChIKey of 1-[2,2-dimethyl-3-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]cyclopropyl]-2,2-dimethylpropan-1-one?
The InChIKey is MPSBDHUYHAYZIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F3N3O/c1-11(2,3)9(20)7-8(12(7,4)5)19-6-17-10(18-19)13(14,15)16/h6-8H,1-5H3.
What are the key properties of 1-[2,2-dimethyl-3-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]cyclopropyl]-2,2-dimethylpropan-1-one?
1-[2,2-dimethyl-3-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]cyclopropyl]-2,2-dimethylpropan-1-one has a molecular weight of 289.30 g/mol, XLogP of 3.11, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2,2-dimethyl-3-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]cyclopropyl]-2,2-dimethylpropan-1-one is sourced from PubChem (CID 91505774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).