(5S)-5-methyl-5-(2,2,2-trifluoroethyl)-2,2-bis(trifluoromethyl)-1,3-dioxolan-4-one

C8H5F9O3 — CID 15487565

IUPAC(5S)-5-methyl-5-(2,2,2-trifluoroethyl)-2,2-bis(trifluoromethyl)-1,3-dioxolan-4-one
SMILESC[C@@]1(CC(F)(F)F)OC(C(F)(F)F)(C(F)(F)F)OC1=O
InChIInChI=1S/C8H5F9O3/c1-4(2-5(9,10)11)3(18)19-6(20-4,7(12,13)14)8(15,16)17/h2H2,1H3/t4-/m0/s1
InChIKeyHQRWZDOQAYCCRA-BYPYZUCNSA-N
MW320.11 g/mol
LogP3.09
Rot. Bonds1

About (5S)-5-methyl-5-(2,2,2-trifluoroethyl)-2,2-bis(trifluoromethyl)-1,3-dioxolan-4-one

(5S)-5-methyl-5-(2,2,2-trifluoroethyl)-2,2-bis(trifluoromethyl)-1,3-dioxolan-4-one (PubChem CID 15487565) has the molecular formula C8H5F9O3 and a molecular weight of 320.11 g/mol. Its IUPAC name is (5S)-5-methyl-5-(2,2,2-trifluoroethyl)-2,2-bis(trifluoromethyl)-1,3-dioxolan-4-one.

Molecular Properties

Compound Name(5S)-5-methyl-5-(2,2,2-trifluoroethyl)-2,2-bis(trifluoromethyl)-1,3-dioxolan-4-one
PubChem CID15487565
Molecular FormulaC8H5F9O3
Molecular Weight320.11 g/mol
Exact Mass320.01
IUPAC Name(5S)-5-methyl-5-(2,2,2-trifluoroethyl)-2,2-bis(trifluoromethyl)-1,3-dioxolan-4-one
SMILESC[C@@]1(CC(F)(F)F)OC(C(F)(F)F)(C(F)(F)F)OC1=O
InChIInChI=1S/C8H5F9O3/c1-4(2-5(9,10)11)3(18)19-6(20-4,7(12,13)14)8(15,16)17/h2H2,1H3/t4-/m0/s1
InChIKeyHQRWZDOQAYCCRA-BYPYZUCNSA-N
XLogP3.09
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.11
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (5S)-5-methyl-5-(2,2,2-trifluoroethyl)-2,2-bis(trifluoromethyl)-1,3-dioxolan-4-one?
The IUPAC name of (5S)-5-methyl-5-(2,2,2-trifluoroethyl)-2,2-bis(trifluoromethyl)-1,3-dioxolan-4-one (CID 15487565) is (5S)-5-methyl-5-(2,2,2-trifluoroethyl)-2,2-bis(trifluoromethyl)-1,3-dioxolan-4-one.
What is the SMILES notation for (5S)-5-methyl-5-(2,2,2-trifluoroethyl)-2,2-bis(trifluoromethyl)-1,3-dioxolan-4-one?
The canonical SMILES for (5S)-5-methyl-5-(2,2,2-trifluoroethyl)-2,2-bis(trifluoromethyl)-1,3-dioxolan-4-one is C[C@@]1(CC(F)(F)F)OC(C(F)(F)F)(C(F)(F)F)OC1=O.
What is the InChIKey of (5S)-5-methyl-5-(2,2,2-trifluoroethyl)-2,2-bis(trifluoromethyl)-1,3-dioxolan-4-one?
The InChIKey is HQRWZDOQAYCCRA-BYPYZUCNSA-N. The full InChI is InChI=1S/C8H5F9O3/c1-4(2-5(9,10)11)3(18)19-6(20-4,7(12,13)14)8(15,16)17/h2H2,1H3/t4-/m0/s1.
What are the key properties of (5S)-5-methyl-5-(2,2,2-trifluoroethyl)-2,2-bis(trifluoromethyl)-1,3-dioxolan-4-one?
(5S)-5-methyl-5-(2,2,2-trifluoroethyl)-2,2-bis(trifluoromethyl)-1,3-dioxolan-4-one has a molecular weight of 320.11 g/mol, XLogP of 3.09, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-methyl-5-(2,2,2-trifluoroethyl)-2,2-bis(trifluoromethyl)-1,3-dioxolan-4-one is sourced from PubChem (CID 15487565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).