(4R,5S)-4-tert-butyl-5-fluoro-2,2-dimethyl-5-(trifluoromethyl)-1,3-dioxane

C11H18F4O2 — CID 102437061

IUPAC(4R,5S)-4-tert-butyl-5-fluoro-2,2-dimethyl-5-(trifluoromethyl)-1,3-dioxane
SMILESCC1(C)OC[C@@](F)(C(F)(F)F)[C@@H](C(C)(C)C)O1
InChIInChI=1S/C11H18F4O2/c1-8(2,3)7-10(12,11(13,14)15)6-16-9(4,5)17-7/h7H,6H2,1-5H3/t7-,10+/m1/s1
InChIKeyHPAHHNJXPPHWMZ-XCBNKYQSSA-N
MW258.25 g/mol
LogP3.45
Rot. Bonds

About (4R,5S)-4-tert-butyl-5-fluoro-2,2-dimethyl-5-(trifluoromethyl)-1,3-dioxane

(4R,5S)-4-tert-butyl-5-fluoro-2,2-dimethyl-5-(trifluoromethyl)-1,3-dioxane (PubChem CID 102437061) has the molecular formula C11H18F4O2 and a molecular weight of 258.25 g/mol. Its IUPAC name is (4R,5S)-4-tert-butyl-5-fluoro-2,2-dimethyl-5-(trifluoromethyl)-1,3-dioxane.

Molecular Properties

Compound Name(4R,5S)-4-tert-butyl-5-fluoro-2,2-dimethyl-5-(trifluoromethyl)-1,3-dioxane
PubChem CID102437061
Molecular FormulaC11H18F4O2
Molecular Weight258.25 g/mol
Exact Mass258.12
IUPAC Name(4R,5S)-4-tert-butyl-5-fluoro-2,2-dimethyl-5-(trifluoromethyl)-1,3-dioxane
SMILESCC1(C)OC[C@@](F)(C(F)(F)F)[C@@H](C(C)(C)C)O1
InChIInChI=1S/C11H18F4O2/c1-8(2,3)7-10(12,11(13,14)15)6-16-9(4,5)17-7/h7H,6H2,1-5H3/t7-,10+/m1/s1
InChIKeyHPAHHNJXPPHWMZ-XCBNKYQSSA-N
XLogP3.45
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.25
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (4R,5S)-4-tert-butyl-5-fluoro-2,2-dimethyl-5-(trifluoromethyl)-1,3-dioxane?
The IUPAC name of (4R,5S)-4-tert-butyl-5-fluoro-2,2-dimethyl-5-(trifluoromethyl)-1,3-dioxane (CID 102437061) is (4R,5S)-4-tert-butyl-5-fluoro-2,2-dimethyl-5-(trifluoromethyl)-1,3-dioxane.
What is the SMILES notation for (4R,5S)-4-tert-butyl-5-fluoro-2,2-dimethyl-5-(trifluoromethyl)-1,3-dioxane?
The canonical SMILES for (4R,5S)-4-tert-butyl-5-fluoro-2,2-dimethyl-5-(trifluoromethyl)-1,3-dioxane is CC1(C)OC[C@@](F)(C(F)(F)F)[C@@H](C(C)(C)C)O1.
What is the InChIKey of (4R,5S)-4-tert-butyl-5-fluoro-2,2-dimethyl-5-(trifluoromethyl)-1,3-dioxane?
The InChIKey is HPAHHNJXPPHWMZ-XCBNKYQSSA-N. The full InChI is InChI=1S/C11H18F4O2/c1-8(2,3)7-10(12,11(13,14)15)6-16-9(4,5)17-7/h7H,6H2,1-5H3/t7-,10+/m1/s1.
What are the key properties of (4R,5S)-4-tert-butyl-5-fluoro-2,2-dimethyl-5-(trifluoromethyl)-1,3-dioxane?
(4R,5S)-4-tert-butyl-5-fluoro-2,2-dimethyl-5-(trifluoromethyl)-1,3-dioxane has a molecular weight of 258.25 g/mol, XLogP of 3.45, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5S)-4-tert-butyl-5-fluoro-2,2-dimethyl-5-(trifluoromethyl)-1,3-dioxane is sourced from PubChem (CID 102437061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).