(1-cyclopropyl-2-methylpropan-2-yl) 2,2,2-trifluoroacetate

C9H13F3O2 — CID 149076499

IUPAC(1-cyclopropyl-2-methylpropan-2-yl) 2,2,2-trifluoroacetate
SMILESCC(C)(CC1CC1)OC(=O)C(F)(F)F
InChIInChI=1S/C9H13F3O2/c1-8(2,5-6-3-4-6)14-7(13)9(10,11)12/h6H,3-5H2,1-2H3
InChIKeyQPERPAQSHGBUGS-UHFFFAOYSA-N
MW210.19 g/mol
LogP2.67
Rot. Bonds3

About (1-cyclopropyl-2-methylpropan-2-yl) 2,2,2-trifluoroacetate

(1-cyclopropyl-2-methylpropan-2-yl) 2,2,2-trifluoroacetate (PubChem CID 149076499) has the molecular formula C9H13F3O2 and a molecular weight of 210.19 g/mol. Its IUPAC name is (1-cyclopropyl-2-methylpropan-2-yl) 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name(1-cyclopropyl-2-methylpropan-2-yl) 2,2,2-trifluoroacetate
PubChem CID149076499
Molecular FormulaC9H13F3O2
Molecular Weight210.19 g/mol
Exact Mass210.09
IUPAC Name(1-cyclopropyl-2-methylpropan-2-yl) 2,2,2-trifluoroacetate
SMILESCC(C)(CC1CC1)OC(=O)C(F)(F)F
InChIInChI=1S/C9H13F3O2/c1-8(2,5-6-3-4-6)14-7(13)9(10,11)12/h6H,3-5H2,1-2H3
InChIKeyQPERPAQSHGBUGS-UHFFFAOYSA-N
XLogP2.67
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.19
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (1-cyclopropyl-2-methylpropan-2-yl) 2,2,2-trifluoroacetate 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-cyclopropyl-2-methylpropan-2-yl) 2,2,2-trifluoroacetate?
The IUPAC name of (1-cyclopropyl-2-methylpropan-2-yl) 2,2,2-trifluoroacetate (CID 149076499) is (1-cyclopropyl-2-methylpropan-2-yl) 2,2,2-trifluoroacetate.
What is the SMILES notation for (1-cyclopropyl-2-methylpropan-2-yl) 2,2,2-trifluoroacetate?
The canonical SMILES for (1-cyclopropyl-2-methylpropan-2-yl) 2,2,2-trifluoroacetate is CC(C)(CC1CC1)OC(=O)C(F)(F)F.
What is the InChIKey of (1-cyclopropyl-2-methylpropan-2-yl) 2,2,2-trifluoroacetate?
The InChIKey is QPERPAQSHGBUGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13F3O2/c1-8(2,5-6-3-4-6)14-7(13)9(10,11)12/h6H,3-5H2,1-2H3.
What are the key properties of (1-cyclopropyl-2-methylpropan-2-yl) 2,2,2-trifluoroacetate?
(1-cyclopropyl-2-methylpropan-2-yl) 2,2,2-trifluoroacetate has a molecular weight of 210.19 g/mol, XLogP of 2.67, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1-cyclopropyl-2-methylpropan-2-yl) 2,2,2-trifluoroacetate is sourced from PubChem (CID 149076499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).