dipropan-2-yl 2-(trifluoromethyl)cyclopropane-1,1-dicarboxylate

C12H17F3O4 — CID 102307338

IUPACdipropan-2-yl 2-(trifluoromethyl)cyclopropane-1,1-dicarboxylate
SMILESCC(C)OC(=O)C1(C(=O)OC(C)C)CC1C(F)(F)F
InChIInChI=1S/C12H17F3O4/c1-6(2)18-9(16)11(10(17)19-7(3)4)5-8(11)12(13,14)15/h6-8H,5H2,1-4H3
InChIKeyZIDWPZJVWKMYNX-UHFFFAOYSA-N
MW282.26 g/mol
LogP2.46
Rot. Bonds4

About dipropan-2-yl 2-(trifluoromethyl)cyclopropane-1,1-dicarboxylate

dipropan-2-yl 2-(trifluoromethyl)cyclopropane-1,1-dicarboxylate (PubChem CID 102307338) has the molecular formula C12H17F3O4 and a molecular weight of 282.26 g/mol. Its IUPAC name is dipropan-2-yl 2-(trifluoromethyl)cyclopropane-1,1-dicarboxylate.

Molecular Properties

Compound Namedipropan-2-yl 2-(trifluoromethyl)cyclopropane-1,1-dicarboxylate
PubChem CID102307338
Molecular FormulaC12H17F3O4
Molecular Weight282.26 g/mol
Exact Mass282.11
IUPAC Namedipropan-2-yl 2-(trifluoromethyl)cyclopropane-1,1-dicarboxylate
SMILESCC(C)OC(=O)C1(C(=O)OC(C)C)CC1C(F)(F)F
InChIInChI=1S/C12H17F3O4/c1-6(2)18-9(16)11(10(17)19-7(3)4)5-8(11)12(13,14)15/h6-8H,5H2,1-4H3
InChIKeyZIDWPZJVWKMYNX-UHFFFAOYSA-N
XLogP2.46
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.26
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dipropan-2-yl 2-(trifluoromethyl)cyclopropane-1,1-dicarboxylate?
The IUPAC name of dipropan-2-yl 2-(trifluoromethyl)cyclopropane-1,1-dicarboxylate (CID 102307338) is dipropan-2-yl 2-(trifluoromethyl)cyclopropane-1,1-dicarboxylate.
What is the SMILES notation for dipropan-2-yl 2-(trifluoromethyl)cyclopropane-1,1-dicarboxylate?
The canonical SMILES for dipropan-2-yl 2-(trifluoromethyl)cyclopropane-1,1-dicarboxylate is CC(C)OC(=O)C1(C(=O)OC(C)C)CC1C(F)(F)F.
What is the InChIKey of dipropan-2-yl 2-(trifluoromethyl)cyclopropane-1,1-dicarboxylate?
The InChIKey is ZIDWPZJVWKMYNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17F3O4/c1-6(2)18-9(16)11(10(17)19-7(3)4)5-8(11)12(13,14)15/h6-8H,5H2,1-4H3.
What are the key properties of dipropan-2-yl 2-(trifluoromethyl)cyclopropane-1,1-dicarboxylate?
dipropan-2-yl 2-(trifluoromethyl)cyclopropane-1,1-dicarboxylate has a molecular weight of 282.26 g/mol, XLogP of 2.46, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dipropan-2-yl 2-(trifluoromethyl)cyclopropane-1,1-dicarboxylate is sourced from PubChem (CID 102307338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).