[1-methyl-4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl] 2,2-dimethylbutanoate;[4,4,4-trifluoro-3-hydroxy-2-methyl-3-(trifluoromethyl)butan-2-yl] 2,2-dimethylbutanoate

C28H45F9O6 — CID 159914970

IUPAC[1-methyl-4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl] 2,2-dimethylbutanoate;[4,4,4-trifluoro-3-hydroxy-2-methyl-3-(trifluoromethyl)butan-2-yl] 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OC(C)(C)C(O)(C(F)(F)F)C(F)(F)F.CCC(C)(C)C(=O)OC1(C)CCC(C(C)(O)C(F)(F)F)CC1
InChIInChI=1S/C16H27F3O3.C12H18F6O3/c1-6-13(2,3)12(20)22-14(4)9-7-11(8-10-14)15(5,21)16(17,18)19;1-6-8(2,3)7(19)21-9(4,5)10(20,11(13,14)15)12(16,17)18/h11,21H,6-10H2,1-5H3;20H,6H2,1-5H3
InChIKeyNXQULPYVSXILMR-UHFFFAOYSA-N
MW648.64 g/mol
LogP7.83
Rot. Bonds8

About [1-methyl-4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl] 2,2-dimethylbutanoate;[4,4,4-trifluoro-3-hydroxy-2-methyl-3-(trifluoromethyl)butan-2-yl] 2,2-dimethylbutanoate

[1-methyl-4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl] 2,2-dimethylbutanoate;[4,4,4-trifluoro-3-hydroxy-2-methyl-3-(trifluoromethyl)butan-2-yl] 2,2-dimethylbutanoate (PubChem CID 159914970) has the molecular formula C28H45F9O6 and a molecular weight of 648.64 g/mol. Its IUPAC name is [1-methyl-4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl] 2,2-dimethylbutanoate;[4,4,4-trifluoro-3-hydroxy-2-methyl-3-(trifluoromethyl)butan-2-yl] 2,2-dimethylbutanoate.

Molecular Properties

Compound Name[1-methyl-4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl] 2,2-dimethylbutanoate;[4,4,4-trifluoro-3-hydroxy-2-methyl-3-(trifluoromethyl)butan-2-yl] 2,2-dimethylbutanoate
PubChem CID159914970
Molecular FormulaC28H45F9O6
Molecular Weight648.64 g/mol
Exact Mass648.31
IUPAC Name[1-methyl-4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl] 2,2-dimethylbutanoate;[4,4,4-trifluoro-3-hydroxy-2-methyl-3-(trifluoromethyl)butan-2-yl] 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OC(C)(C)C(O)(C(F)(F)F)C(F)(F)F.CCC(C)(C)C(=O)OC1(C)CCC(C(C)(O)C(F)(F)F)CC1
InChIInChI=1S/C16H27F3O3.C12H18F6O3/c1-6-13(2,3)12(20)22-14(4)9-7-11(8-10-14)15(5,21)16(17,18)19;1-6-8(2,3)7(19)21-9(4,5)10(20,11(13,14)15)12(16,17)18/h11,21H,6-10H2,1-5H3;20H,6H2,1-5H3
InChIKeyNXQULPYVSXILMR-UHFFFAOYSA-N
XLogP7.83
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500648.64
LogP ≤ 57.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze [1-methyl-4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl] 2,2-dimethylbutanoate;[4,4,4-trifluoro-3-hydroxy-2-methyl-3-(trifluoromethyl)butan-2-yl] 2,2-dimethylbutanoate with MolForge

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Related Compounds

[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-1-methylcyclohexyl] 2-methyl-2-(trifluoromethyl)butanoate
CID 58205808
(4-methyl-1,1-dioxothian-4-yl) 2,2-dimethylbutanoate
CID 165070592
(8-methylspiro[4.5]decan-8-yl) 2,2-dimethylbutanoate
CID 59602243
[4,4-difluoro-3-methyl-5-[(2-methylpropan-2-yl)oxycarbonyloxy]-5-(trifluoromethyl)oxolan-3-yl] 2,2-dimethylbutanoate;[4,4,4-trifluoro-3-hydroxy-2-methyl-3-(trifluoromethyl)butan-2-yl] 2,2-dimethylbutanoate
CID 158141336
[3-ethyl-1,1,1-trifluoro-2-hydroxy-2-(trifluoromethyl)pentan-3-yl] 2,2-dimethylbutanoate
CID 58545316
[3-acetyloxy-5-(2,2,2-trifluoroacetyl)oxy-1-adamantyl] 2,2-dimethylbutanoate;(1-methoxy-2-methylpropyl) 2,2-dimethylbutanoate;[4,4,4-trifluoro-3-hydroxy-2-methyl-3-(trifluoromethyl)butan-2-yl] 2,2-dimethylbutanoate
CID 123990215
[4,4,4-trifluoro-2-methyl-3,3-bis(trifluoromethyl)butan-2-yl] 2,2-dimethylbutanoate
CID 59310486
2-[4-(2-hydroxypropan-2-yl)cyclohexyl]propan-2-yl 2,2-dimethylbutanoate
CID 58291384
(2,4-dimethyl-3-propan-2-ylpentan-3-yl) 4-(2,2-dimethylbutanoyloxy)-4-methylpiperidine-1-carboxylate
CID 162159070
methane;(1-methylcyclohex-3-en-1-yl) 2,2-dimethylbutanoate
CID 158051105
[1-ethyl-4-(2-methylbutan-2-yl)cyclohexyl] 2,2-dimethylbutanoate
CID 118227596
[4,4,4-trifluoro-3-hydroxy-2-methyl-3-(trifluoromethyl)butan-2-yl] (2S)-2-iodo-2-(2-methyl-1,3-diazetidin-2-yl)propanoate
CID 162612840

Frequently Asked Questions

What is the IUPAC name of [1-methyl-4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl] 2,2-dimethylbutanoate;[4,4,4-trifluoro-3-hydroxy-2-methyl-3-(trifluoromethyl)butan-2-yl] 2,2-dimethylbutanoate?
The IUPAC name of [1-methyl-4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl] 2,2-dimethylbutanoate;[4,4,4-trifluoro-3-hydroxy-2-methyl-3-(trifluoromethyl)butan-2-yl] 2,2-dimethylbutanoate (CID 159914970) is [1-methyl-4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl] 2,2-dimethylbutanoate;[4,4,4-trifluoro-3-hydroxy-2-methyl-3-(trifluoromethyl)butan-2-yl] 2,2-dimethylbutanoate.
What is the SMILES notation for [1-methyl-4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl] 2,2-dimethylbutanoate;[4,4,4-trifluoro-3-hydroxy-2-methyl-3-(trifluoromethyl)butan-2-yl] 2,2-dimethylbutanoate?
The canonical SMILES for [1-methyl-4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl] 2,2-dimethylbutanoate;[4,4,4-trifluoro-3-hydroxy-2-methyl-3-(trifluoromethyl)butan-2-yl] 2,2-dimethylbutanoate is CCC(C)(C)C(=O)OC(C)(C)C(O)(C(F)(F)F)C(F)(F)F.CCC(C)(C)C(=O)OC1(C)CCC(C(C)(O)C(F)(F)F)CC1.
What is the InChIKey of [1-methyl-4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl] 2,2-dimethylbutanoate;[4,4,4-trifluoro-3-hydroxy-2-methyl-3-(trifluoromethyl)butan-2-yl] 2,2-dimethylbutanoate?
The InChIKey is NXQULPYVSXILMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27F3O3.C12H18F6O3/c1-6-13(2,3)12(20)22-14(4)9-7-11(8-10-14)15(5,21)16(17,18)19;1-6-8(2,3)7(19)21-9(4,5)10(20,11(13,14)15)12(16,17)18/h11,21H,6-10H2,1-5H3;20H,6H2,1-5H3.
What are the key properties of [1-methyl-4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl] 2,2-dimethylbutanoate;[4,4,4-trifluoro-3-hydroxy-2-methyl-3-(trifluoromethyl)butan-2-yl] 2,2-dimethylbutanoate?
[1-methyl-4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl] 2,2-dimethylbutanoate;[4,4,4-trifluoro-3-hydroxy-2-methyl-3-(trifluoromethyl)butan-2-yl] 2,2-dimethylbutanoate has a molecular weight of 648.64 g/mol, XLogP of 7.83, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-methyl-4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl] 2,2-dimethylbutanoate;[4,4,4-trifluoro-3-hydroxy-2-methyl-3-(trifluoromethyl)butan-2-yl] 2,2-dimethylbutanoate is sourced from PubChem (CID 159914970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).