2-methylpropyl 2,2,2-trifluoroacetate

C6H9F3O2 — CID 519410

IUPAC2-methylpropyl 2,2,2-trifluoroacetate
SMILESCC(C)COC(=O)C(F)(F)F
InChIInChI=1S/C6H9F3O2/c1-4(2)3-11-5(10)6(7,8)9/h4H,3H2,1-2H3
InChIKeyJNDIDDMPBOLGER-UHFFFAOYSA-N
MW170.13 g/mol
LogP1.75
Rot. Bonds2

About 2-methylpropyl 2,2,2-trifluoroacetate

2-methylpropyl 2,2,2-trifluoroacetate (PubChem CID 519410) has the molecular formula C6H9F3O2 and a molecular weight of 170.13 g/mol. Its IUPAC name is 2-methylpropyl 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name2-methylpropyl 2,2,2-trifluoroacetate
PubChem CID519410
Molecular FormulaC6H9F3O2
Molecular Weight170.13 g/mol
Exact Mass170.06
IUPAC Name2-methylpropyl 2,2,2-trifluoroacetate
SMILESCC(C)COC(=O)C(F)(F)F
InChIInChI=1S/C6H9F3O2/c1-4(2)3-11-5(10)6(7,8)9/h4H,3H2,1-2H3
InChIKeyJNDIDDMPBOLGER-UHFFFAOYSA-N
XLogP1.75
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.13
LogP ≤ 51.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 2-methylpropyl 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 2-methylpropyl 2,2,2-trifluoroacetate?
The IUPAC name of 2-methylpropyl 2,2,2-trifluoroacetate (CID 519410) is 2-methylpropyl 2,2,2-trifluoroacetate.
What is the SMILES notation for 2-methylpropyl 2,2,2-trifluoroacetate?
The canonical SMILES for 2-methylpropyl 2,2,2-trifluoroacetate is CC(C)COC(=O)C(F)(F)F.
What is the InChIKey of 2-methylpropyl 2,2,2-trifluoroacetate?
The InChIKey is JNDIDDMPBOLGER-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9F3O2/c1-4(2)3-11-5(10)6(7,8)9/h4H,3H2,1-2H3.
What are the key properties of 2-methylpropyl 2,2,2-trifluoroacetate?
2-methylpropyl 2,2,2-trifluoroacetate has a molecular weight of 170.13 g/mol, XLogP of 1.75, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl 2,2,2-trifluoroacetate is sourced from PubChem (CID 519410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).