3-methyl-5-naphthalen-2-yl-3-propan-2-yl-5-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]oxolan-2-one

C22H22F6O3 — CID 164994209

IUPAC3-methyl-5-naphthalen-2-yl-3-propan-2-yl-5-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]oxolan-2-one
SMILESCC(C)C1(C)CC(CC(O)(C(F)(F)F)C(F)(F)F)(c2ccc3ccccc3c2)OC1=O
InChIInChI=1S/C22H22F6O3/c1-13(2)18(3)11-19(31-17(18)29,12-20(30,21(23,24)25)22(26,27)28)16-9-8-14-6-4-5-7-15(14)10-16/h4-10,13,30H,11-12H2,1-3H3
InChIKeyYSXFWPXSLVSBPW-UHFFFAOYSA-N
MW448.40 g/mol
LogP5.89
Rot. Bonds4

About 3-methyl-5-naphthalen-2-yl-3-propan-2-yl-5-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]oxolan-2-one

3-methyl-5-naphthalen-2-yl-3-propan-2-yl-5-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]oxolan-2-one (PubChem CID 164994209) has the molecular formula C22H22F6O3 and a molecular weight of 448.40 g/mol. Its IUPAC name is 3-methyl-5-naphthalen-2-yl-3-propan-2-yl-5-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]oxolan-2-one.

Molecular Properties

Compound Name3-methyl-5-naphthalen-2-yl-3-propan-2-yl-5-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]oxolan-2-one
PubChem CID164994209
Molecular FormulaC22H22F6O3
Molecular Weight448.40 g/mol
Exact Mass448.15
IUPAC Name3-methyl-5-naphthalen-2-yl-3-propan-2-yl-5-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]oxolan-2-one
SMILESCC(C)C1(C)CC(CC(O)(C(F)(F)F)C(F)(F)F)(c2ccc3ccccc3c2)OC1=O
InChIInChI=1S/C22H22F6O3/c1-13(2)18(3)11-19(31-17(18)29,12-20(30,21(23,24)25)22(26,27)28)16-9-8-14-6-4-5-7-15(14)10-16/h4-10,13,30H,11-12H2,1-3H3
InChIKeyYSXFWPXSLVSBPW-UHFFFAOYSA-N
XLogP5.89
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.40
LogP ≤ 55.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-5-naphthalen-2-yl-3-propan-2-yl-5-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]oxolan-2-one?
The IUPAC name of 3-methyl-5-naphthalen-2-yl-3-propan-2-yl-5-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]oxolan-2-one (CID 164994209) is 3-methyl-5-naphthalen-2-yl-3-propan-2-yl-5-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]oxolan-2-one.
What is the SMILES notation for 3-methyl-5-naphthalen-2-yl-3-propan-2-yl-5-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]oxolan-2-one?
The canonical SMILES for 3-methyl-5-naphthalen-2-yl-3-propan-2-yl-5-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]oxolan-2-one is CC(C)C1(C)CC(CC(O)(C(F)(F)F)C(F)(F)F)(c2ccc3ccccc3c2)OC1=O.
What is the InChIKey of 3-methyl-5-naphthalen-2-yl-3-propan-2-yl-5-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]oxolan-2-one?
The InChIKey is YSXFWPXSLVSBPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F6O3/c1-13(2)18(3)11-19(31-17(18)29,12-20(30,21(23,24)25)22(26,27)28)16-9-8-14-6-4-5-7-15(14)10-16/h4-10,13,30H,11-12H2,1-3H3.
What are the key properties of 3-methyl-5-naphthalen-2-yl-3-propan-2-yl-5-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]oxolan-2-one?
3-methyl-5-naphthalen-2-yl-3-propan-2-yl-5-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]oxolan-2-one has a molecular weight of 448.40 g/mol, XLogP of 5.89, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5-naphthalen-2-yl-3-propan-2-yl-5-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]oxolan-2-one is sourced from PubChem (CID 164994209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).