2-(difluoromethyl)-4,5-difluoro-4-(2-methylpropyl)-5-propan-2-yl-2-(trifluoromethyl)-1,3-dioxolane

C12H17F7O2 — CID 90138983

IUPAC2-(difluoromethyl)-4,5-difluoro-4-(2-methylpropyl)-5-propan-2-yl-2-(trifluoromethyl)-1,3-dioxolane
SMILESCC(C)CC1(F)OC(C(F)F)(C(F)(F)F)OC1(F)C(C)C
InChIInChI=1S/C12H17F7O2/c1-6(2)5-9(15)10(16,7(3)4)21-11(20-9,8(13)14)12(17,18)19/h6-8H,5H2,1-4H3
InChIKeyLABYKRFCVUAOIF-UHFFFAOYSA-N
MW326.25 g/mol
LogP4.59
Rot. Bonds4

About 2-(difluoromethyl)-4,5-difluoro-4-(2-methylpropyl)-5-propan-2-yl-2-(trifluoromethyl)-1,3-dioxolane

2-(difluoromethyl)-4,5-difluoro-4-(2-methylpropyl)-5-propan-2-yl-2-(trifluoromethyl)-1,3-dioxolane (PubChem CID 90138983) has the molecular formula C12H17F7O2 and a molecular weight of 326.25 g/mol. Its IUPAC name is 2-(difluoromethyl)-4,5-difluoro-4-(2-methylpropyl)-5-propan-2-yl-2-(trifluoromethyl)-1,3-dioxolane.

Molecular Properties

Compound Name2-(difluoromethyl)-4,5-difluoro-4-(2-methylpropyl)-5-propan-2-yl-2-(trifluoromethyl)-1,3-dioxolane
PubChem CID90138983
Molecular FormulaC12H17F7O2
Molecular Weight326.25 g/mol
Exact Mass326.11
IUPAC Name2-(difluoromethyl)-4,5-difluoro-4-(2-methylpropyl)-5-propan-2-yl-2-(trifluoromethyl)-1,3-dioxolane
SMILESCC(C)CC1(F)OC(C(F)F)(C(F)(F)F)OC1(F)C(C)C
InChIInChI=1S/C12H17F7O2/c1-6(2)5-9(15)10(16,7(3)4)21-11(20-9,8(13)14)12(17,18)19/h6-8H,5H2,1-4H3
InChIKeyLABYKRFCVUAOIF-UHFFFAOYSA-N
XLogP4.59
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.25
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(difluoromethyl)-4,5-difluoro-4-(2-methylpropyl)-5-propan-2-yl-2-(trifluoromethyl)-1,3-dioxolane?
The IUPAC name of 2-(difluoromethyl)-4,5-difluoro-4-(2-methylpropyl)-5-propan-2-yl-2-(trifluoromethyl)-1,3-dioxolane (CID 90138983) is 2-(difluoromethyl)-4,5-difluoro-4-(2-methylpropyl)-5-propan-2-yl-2-(trifluoromethyl)-1,3-dioxolane.
What is the SMILES notation for 2-(difluoromethyl)-4,5-difluoro-4-(2-methylpropyl)-5-propan-2-yl-2-(trifluoromethyl)-1,3-dioxolane?
The canonical SMILES for 2-(difluoromethyl)-4,5-difluoro-4-(2-methylpropyl)-5-propan-2-yl-2-(trifluoromethyl)-1,3-dioxolane is CC(C)CC1(F)OC(C(F)F)(C(F)(F)F)OC1(F)C(C)C.
What is the InChIKey of 2-(difluoromethyl)-4,5-difluoro-4-(2-methylpropyl)-5-propan-2-yl-2-(trifluoromethyl)-1,3-dioxolane?
The InChIKey is LABYKRFCVUAOIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17F7O2/c1-6(2)5-9(15)10(16,7(3)4)21-11(20-9,8(13)14)12(17,18)19/h6-8H,5H2,1-4H3.
What are the key properties of 2-(difluoromethyl)-4,5-difluoro-4-(2-methylpropyl)-5-propan-2-yl-2-(trifluoromethyl)-1,3-dioxolane?
2-(difluoromethyl)-4,5-difluoro-4-(2-methylpropyl)-5-propan-2-yl-2-(trifluoromethyl)-1,3-dioxolane has a molecular weight of 326.25 g/mol, XLogP of 4.59, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(difluoromethyl)-4,5-difluoro-4-(2-methylpropyl)-5-propan-2-yl-2-(trifluoromethyl)-1,3-dioxolane is sourced from PubChem (CID 90138983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).