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

C21H20F6O2 — CID 147116324

IUPAC5-methyl-2,2-bis[3-methyl-5-(trifluoromethyl)phenyl]-1,3-dioxane
SMILESCc1cc(C(F)(F)F)cc(C2(c3cc(C)cc(C(F)(F)F)c3)OCC(C)CO2)c1
InChIInChI=1S/C21H20F6O2/c1-12-4-15(8-17(6-12)20(22,23)24)19(28-10-14(3)11-29-19)16-5-13(2)7-18(9-16)21(25,26)27/h4-9,14H,10-11H2,1-3H3
InChIKeyBNMHJLALMLLCFZ-UHFFFAOYSA-N
MW418.38 g/mol
LogP6.23
Rot. Bonds2

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

5-methyl-2,2-bis[3-methyl-5-(trifluoromethyl)phenyl]-1,3-dioxane (PubChem CID 147116324) has the molecular formula C21H20F6O2 and a molecular weight of 418.38 g/mol. Its IUPAC name is 5-methyl-2,2-bis[3-methyl-5-(trifluoromethyl)phenyl]-1,3-dioxane.

Molecular Properties

Compound Name5-methyl-2,2-bis[3-methyl-5-(trifluoromethyl)phenyl]-1,3-dioxane
PubChem CID147116324
Molecular FormulaC21H20F6O2
Molecular Weight418.38 g/mol
Exact Mass418.14
IUPAC Name5-methyl-2,2-bis[3-methyl-5-(trifluoromethyl)phenyl]-1,3-dioxane
SMILESCc1cc(C(F)(F)F)cc(C2(c3cc(C)cc(C(F)(F)F)c3)OCC(C)CO2)c1
InChIInChI=1S/C21H20F6O2/c1-12-4-15(8-17(6-12)20(22,23)24)19(28-10-14(3)11-29-19)16-5-13(2)7-18(9-16)21(25,26)27/h4-9,14H,10-11H2,1-3H3
InChIKeyBNMHJLALMLLCFZ-UHFFFAOYSA-N
XLogP6.23
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.38
LogP ≤ 56.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

CID 5059104
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CID 53425980
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CID 71583093
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CID 102347581
CID 102347581
CID 132042669
CID 132042669
CID 46229558
CID 46229558
CID 11780130
CID 11780130
CID 134406946
CID 134406946
CID 134406969
CID 134406969
CID 15176851
CID 15176851
CID 10408912
CID 10408912
CID 18419710
CID 18419710

Frequently Asked Questions

What is the IUPAC name of 5-methyl-2,2-bis[3-methyl-5-(trifluoromethyl)phenyl]-1,3-dioxane?
The IUPAC name of 5-methyl-2,2-bis[3-methyl-5-(trifluoromethyl)phenyl]-1,3-dioxane (CID 147116324) is 5-methyl-2,2-bis[3-methyl-5-(trifluoromethyl)phenyl]-1,3-dioxane.
What is the SMILES notation for 5-methyl-2,2-bis[3-methyl-5-(trifluoromethyl)phenyl]-1,3-dioxane?
The canonical SMILES for 5-methyl-2,2-bis[3-methyl-5-(trifluoromethyl)phenyl]-1,3-dioxane is Cc1cc(C(F)(F)F)cc(C2(c3cc(C)cc(C(F)(F)F)c3)OCC(C)CO2)c1.
What is the InChIKey of 5-methyl-2,2-bis[3-methyl-5-(trifluoromethyl)phenyl]-1,3-dioxane?
The InChIKey is BNMHJLALMLLCFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F6O2/c1-12-4-15(8-17(6-12)20(22,23)24)19(28-10-14(3)11-29-19)16-5-13(2)7-18(9-16)21(25,26)27/h4-9,14H,10-11H2,1-3H3.
What are the key properties of 5-methyl-2,2-bis[3-methyl-5-(trifluoromethyl)phenyl]-1,3-dioxane?
5-methyl-2,2-bis[3-methyl-5-(trifluoromethyl)phenyl]-1,3-dioxane has a molecular weight of 418.38 g/mol, XLogP of 6.23, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-2,2-bis[3-methyl-5-(trifluoromethyl)phenyl]-1,3-dioxane is sourced from PubChem (CID 147116324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).