2,2-bis[3,5-bis(trifluoromethyl)phenyl]-5-methyl-1,3-dioxane

C21H14F12O2 — CID 89263159

IUPAC2,2-bis[3,5-bis(trifluoromethyl)phenyl]-5-methyl-1,3-dioxane
SMILESCC1COC(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)OC1
InChIInChI=1S/C21H14F12O2/c1-10-8-34-17(35-9-10,11-2-13(18(22,23)24)6-14(3-11)19(25,26)27)12-4-15(20(28,29)30)7-16(5-12)21(31,32)33/h2-7,10H,8-9H2,1H3
InChIKeyORNYHGUBWNUSHN-UHFFFAOYSA-N
MW526.32 g/mol
LogP7.65
Rot. Bonds2

About 2,2-bis[3,5-bis(trifluoromethyl)phenyl]-5-methyl-1,3-dioxane

2,2-bis[3,5-bis(trifluoromethyl)phenyl]-5-methyl-1,3-dioxane (PubChem CID 89263159) has the molecular formula C21H14F12O2 and a molecular weight of 526.32 g/mol. Its IUPAC name is 2,2-bis[3,5-bis(trifluoromethyl)phenyl]-5-methyl-1,3-dioxane.

Molecular Properties

Compound Name2,2-bis[3,5-bis(trifluoromethyl)phenyl]-5-methyl-1,3-dioxane
PubChem CID89263159
Molecular FormulaC21H14F12O2
Molecular Weight526.32 g/mol
Exact Mass526.08
IUPAC Name2,2-bis[3,5-bis(trifluoromethyl)phenyl]-5-methyl-1,3-dioxane
SMILESCC1COC(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)OC1
InChIInChI=1S/C21H14F12O2/c1-10-8-34-17(35-9-10,11-2-13(18(22,23)24)6-14(3-11)19(25,26)27)12-4-15(20(28,29)30)7-16(5-12)21(31,32)33/h2-7,10H,8-9H2,1H3
InChIKeyORNYHGUBWNUSHN-UHFFFAOYSA-N
XLogP7.65
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.32
LogP ≤ 57.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

5-methyl-2,2-bis[3-methyl-5-(trifluoromethyl)phenyl]-1,3-dioxane
CID 147116324
2-[3,5-bis(trifluoromethyl)phenyl]-2-(2,2,2-trichloroethyl)oxirane
CID 154095982
[2-[3,5-bis(trifluoromethyl)phenyl]-2-methylcyclopropyl]methanamine
CID 62708708
5-[4-(4-iodocyclohexyl)cyclohexyl]-2,2-bis[4-(trifluoromethyl)phenyl]-1,3-dioxane
CID 89263166
1-[3,5-bis(trifluoromethyl)phenyl]cyclopentan-1-amine
CID 83412159
(2R,5R)-2-[3,5-bis(trifluoromethyl)phenyl]-5-methyloxolane
CID 102340222
[1-[3,5-bis(trifluoromethyl)phenyl]cyclopropyl]methanamine
CID 83412581
(2R,5R)-1-[3,5-bis(trifluoromethyl)phenyl]-2,5-dimethylpyrrolidine
CID 6928964
CID 87457276
CID 87457276
2,5-dimethyl-2-[[3-(trifluoromethyl)phenyl]methyl]-1,3-oxazinane;hydrochloride
CID 117226782
cis-(1S,2R)-2-methyl-2-[3-(trifluoromethyl)phenyl]cyclopropan-1-amine
CID 94419814
2-[[3,5-bis(trifluoromethyl)phenoxy]methyl]-2-methyloxirane
CID 66336585

Frequently Asked Questions

What is the IUPAC name of 2,2-bis[3,5-bis(trifluoromethyl)phenyl]-5-methyl-1,3-dioxane?
The IUPAC name of 2,2-bis[3,5-bis(trifluoromethyl)phenyl]-5-methyl-1,3-dioxane (CID 89263159) is 2,2-bis[3,5-bis(trifluoromethyl)phenyl]-5-methyl-1,3-dioxane.
What is the SMILES notation for 2,2-bis[3,5-bis(trifluoromethyl)phenyl]-5-methyl-1,3-dioxane?
The canonical SMILES for 2,2-bis[3,5-bis(trifluoromethyl)phenyl]-5-methyl-1,3-dioxane is CC1COC(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)OC1.
What is the InChIKey of 2,2-bis[3,5-bis(trifluoromethyl)phenyl]-5-methyl-1,3-dioxane?
The InChIKey is ORNYHGUBWNUSHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14F12O2/c1-10-8-34-17(35-9-10,11-2-13(18(22,23)24)6-14(3-11)19(25,26)27)12-4-15(20(28,29)30)7-16(5-12)21(31,32)33/h2-7,10H,8-9H2,1H3.
What are the key properties of 2,2-bis[3,5-bis(trifluoromethyl)phenyl]-5-methyl-1,3-dioxane?
2,2-bis[3,5-bis(trifluoromethyl)phenyl]-5-methyl-1,3-dioxane has a molecular weight of 526.32 g/mol, XLogP of 7.65, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-bis[3,5-bis(trifluoromethyl)phenyl]-5-methyl-1,3-dioxane is sourced from PubChem (CID 89263159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).