dipropan-2-yl 2-(3,3,3-trifluoropropyl)propanedioate

C12H19F3O4 — CID 113360241

IUPACdipropan-2-yl 2-(3,3,3-trifluoropropyl)propanedioate
SMILESCC(C)OC(=O)C(CCC(F)(F)F)C(=O)OC(C)C
InChIInChI=1S/C12H19F3O4/c1-7(2)18-10(16)9(5-6-12(13,14)15)11(17)19-8(3)4/h7-9H,5-6H2,1-4H3
InChIKeyHGRWGLQZIIIKIX-UHFFFAOYSA-N
MW284.27 g/mol
LogP2.85
Rot. Bonds6

About dipropan-2-yl 2-(3,3,3-trifluoropropyl)propanedioate

dipropan-2-yl 2-(3,3,3-trifluoropropyl)propanedioate (PubChem CID 113360241) has the molecular formula C12H19F3O4 and a molecular weight of 284.27 g/mol. Its IUPAC name is dipropan-2-yl 2-(3,3,3-trifluoropropyl)propanedioate.

Molecular Properties

Compound Namedipropan-2-yl 2-(3,3,3-trifluoropropyl)propanedioate
PubChem CID113360241
Molecular FormulaC12H19F3O4
Molecular Weight284.27 g/mol
Exact Mass284.12
IUPAC Namedipropan-2-yl 2-(3,3,3-trifluoropropyl)propanedioate
SMILESCC(C)OC(=O)C(CCC(F)(F)F)C(=O)OC(C)C
InChIInChI=1S/C12H19F3O4/c1-7(2)18-10(16)9(5-6-12(13,14)15)11(17)19-8(3)4/h7-9H,5-6H2,1-4H3
InChIKeyHGRWGLQZIIIKIX-UHFFFAOYSA-N
XLogP2.85
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.27
LogP ≤ 52.85
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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Related Compounds

propan-2-yl 2-(5,5,5-trifluoropentylsulfanyl)propanoate
CID 87342242
dipropan-2-yl 2-octylpropanedioate
CID 18370785
propan-2-yl 2-(5,5,5-trifluoropentylsulfanyl)hexanoate
CID 87342530
propan-2-yl 2-(5,5,5-trifluoropentylsulfanyl)pentanoate
CID 87341125
propan-2-yl 3,3,3-trifluoro-2-methylpropanoate
CID 13183702
dipropan-2-yl 2-[2-(2-methoxyethoxy)ethyl]propanedioate
CID 103972664
propan-2-yl 2-(3,3,3-trifluoropropoxy)acetate
CID 82953795
dipropan-2-yl 2-(3-ethylsulfonylpropyl)propanedioate
CID 103972736
1-O-propan-2-yl 4-O-(2,2,2-trifluoroethyl) 2-hydroxybutanedioate
CID 139675896
dipropan-2-yl 2-aminopropanedioate
CID 141226348
methyl (2R)-2-amino-6,6,6-trifluorohexanoate
CID 122585346
dimethyl 2-(3,3,4,4,4-pentafluorobutyl)propanedioate
CID 139808891

Frequently Asked Questions

What is the IUPAC name of dipropan-2-yl 2-(3,3,3-trifluoropropyl)propanedioate?
The IUPAC name of dipropan-2-yl 2-(3,3,3-trifluoropropyl)propanedioate (CID 113360241) is dipropan-2-yl 2-(3,3,3-trifluoropropyl)propanedioate.
What is the SMILES notation for dipropan-2-yl 2-(3,3,3-trifluoropropyl)propanedioate?
The canonical SMILES for dipropan-2-yl 2-(3,3,3-trifluoropropyl)propanedioate is CC(C)OC(=O)C(CCC(F)(F)F)C(=O)OC(C)C.
What is the InChIKey of dipropan-2-yl 2-(3,3,3-trifluoropropyl)propanedioate?
The InChIKey is HGRWGLQZIIIKIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19F3O4/c1-7(2)18-10(16)9(5-6-12(13,14)15)11(17)19-8(3)4/h7-9H,5-6H2,1-4H3.
What are the key properties of dipropan-2-yl 2-(3,3,3-trifluoropropyl)propanedioate?
dipropan-2-yl 2-(3,3,3-trifluoropropyl)propanedioate has a molecular weight of 284.27 g/mol, XLogP of 2.85, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dipropan-2-yl 2-(3,3,3-trifluoropropyl)propanedioate is sourced from PubChem (CID 113360241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).