[3,5-bis(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl] 2,2-dimethylbutanoate;3-methyl-5-naphthalen-2-yl-3-propan-2-yl-5-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]oxolan-2-one

C40H50F12O7 — CID 164994208

IUPAC[3,5-bis(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl] 2,2-dimethylbutanoate;3-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.CCC(C)(C)C(=O)OC1CC(C(C)(O)C(F)(F)F)CC(C(C)(O)C(F)(F)F)C1
InChIInChI=1S/C22H22F6O3.C18H28F6O4/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;1-6-14(2,3)13(25)28-12-8-10(15(4,26)17(19,20)21)7-11(9-12)16(5,27)18(22,23)24/h4-10,13,30H,11-12H2,1-3H3;10-12,26-27H,6-9H2,1-5H3
InChIKeyHHTHRUAQOVNOJY-UHFFFAOYSA-N
MW870.81 g/mol
LogP10.27
Rot. Bonds9

About [3,5-bis(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl] 2,2-dimethylbutanoate;3-methyl-5-naphthalen-2-yl-3-propan-2-yl-5-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]oxolan-2-one

[3,5-bis(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl] 2,2-dimethylbutanoate;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 164994208) has the molecular formula C40H50F12O7 and a molecular weight of 870.81 g/mol. Its IUPAC name is [3,5-bis(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl] 2,2-dimethylbutanoate;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 Name[3,5-bis(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl] 2,2-dimethylbutanoate;3-methyl-5-naphthalen-2-yl-3-propan-2-yl-5-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]oxolan-2-one
PubChem CID164994208
Molecular FormulaC40H50F12O7
Molecular Weight870.81 g/mol
Exact Mass870.34
IUPAC Name[3,5-bis(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl] 2,2-dimethylbutanoate;3-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.CCC(C)(C)C(=O)OC1CC(C(C)(O)C(F)(F)F)CC(C(C)(O)C(F)(F)F)C1
InChIInChI=1S/C22H22F6O3.C18H28F6O4/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;1-6-14(2,3)13(25)28-12-8-10(15(4,26)17(19,20)21)7-11(9-12)16(5,27)18(22,23)24/h4-10,13,30H,11-12H2,1-3H3;10-12,26-27H,6-9H2,1-5H3
InChIKeyHHTHRUAQOVNOJY-UHFFFAOYSA-N
XLogP10.27
TPSA113.29 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500870.81
LogP ≤ 510.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [3,5-bis(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl] 2,2-dimethylbutanoate;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 [3,5-bis(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl] 2,2-dimethylbutanoate;3-methyl-5-naphthalen-2-yl-3-propan-2-yl-5-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]oxolan-2-one (CID 164994208) is [3,5-bis(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl] 2,2-dimethylbutanoate;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 [3,5-bis(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl] 2,2-dimethylbutanoate;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 [3,5-bis(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl] 2,2-dimethylbutanoate;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.CCC(C)(C)C(=O)OC1CC(C(C)(O)C(F)(F)F)CC(C(C)(O)C(F)(F)F)C1.
What is the InChIKey of [3,5-bis(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl] 2,2-dimethylbutanoate;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 HHTHRUAQOVNOJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F6O3.C18H28F6O4/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;1-6-14(2,3)13(25)28-12-8-10(15(4,26)17(19,20)21)7-11(9-12)16(5,27)18(22,23)24/h4-10,13,30H,11-12H2,1-3H3;10-12,26-27H,6-9H2,1-5H3.
What are the key properties of [3,5-bis(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl] 2,2-dimethylbutanoate;3-methyl-5-naphthalen-2-yl-3-propan-2-yl-5-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]oxolan-2-one?
[3,5-bis(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl] 2,2-dimethylbutanoate;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 870.81 g/mol, XLogP of 10.27, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3,5-bis(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl] 2,2-dimethylbutanoate;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 164994208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).