tert-butyl acetate;2,2-difluoropropane;2-methylpropane

C13H28F2O2 — CID 158638255

IUPACtert-butyl acetate;2,2-difluoropropane;2-methylpropane
SMILESCC(=O)OC(C)(C)C.CC(C)(F)F.CC(C)C
InChIInChI=1S/C6H12O2.C4H10.C3H6F2/c1-5(7)8-6(2,3)4;1-4(2)3;1-3(2,4)5/h1-4H3;4H,1-3H3;1-2H3
InChIKeyIAAUFFFLGGODHE-UHFFFAOYSA-N
MW254.36 g/mol
LogP4.67
Rot. Bonds

About tert-butyl acetate;2,2-difluoropropane;2-methylpropane

tert-butyl acetate;2,2-difluoropropane;2-methylpropane (PubChem CID 158638255) has the molecular formula C13H28F2O2 and a molecular weight of 254.36 g/mol. Its IUPAC name is tert-butyl acetate;2,2-difluoropropane;2-methylpropane.

Molecular Properties

Compound Nametert-butyl acetate;2,2-difluoropropane;2-methylpropane
PubChem CID158638255
Molecular FormulaC13H28F2O2
Molecular Weight254.36 g/mol
Exact Mass254.21
IUPAC Nametert-butyl acetate;2,2-difluoropropane;2-methylpropane
SMILESCC(=O)OC(C)(C)C.CC(C)(F)F.CC(C)C
InChIInChI=1S/C6H12O2.C4H10.C3H6F2/c1-5(7)8-6(2,3)4;1-4(2)3;1-3(2,4)5/h1-4H3;4H,1-3H3;1-2H3
InChIKeyIAAUFFFLGGODHE-UHFFFAOYSA-N
XLogP4.67
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.36
LogP ≤ 54.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of tert-butyl acetate;2,2-difluoropropane;2-methylpropane?
The IUPAC name of tert-butyl acetate;2,2-difluoropropane;2-methylpropane (CID 158638255) is tert-butyl acetate;2,2-difluoropropane;2-methylpropane.
What is the SMILES notation for tert-butyl acetate;2,2-difluoropropane;2-methylpropane?
The canonical SMILES for tert-butyl acetate;2,2-difluoropropane;2-methylpropane is CC(=O)OC(C)(C)C.CC(C)(F)F.CC(C)C.
What is the InChIKey of tert-butyl acetate;2,2-difluoropropane;2-methylpropane?
The InChIKey is IAAUFFFLGGODHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12O2.C4H10.C3H6F2/c1-5(7)8-6(2,3)4;1-4(2)3;1-3(2,4)5/h1-4H3;4H,1-3H3;1-2H3.
What are the key properties of tert-butyl acetate;2,2-difluoropropane;2-methylpropane?
tert-butyl acetate;2,2-difluoropropane;2-methylpropane has a molecular weight of 254.36 g/mol, XLogP of 4.67, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl acetate;2,2-difluoropropane;2-methylpropane is sourced from PubChem (CID 158638255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).