[1,1,1,3,3,3-hexafluoro-2-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl]propan-2-yl] 2,2-dimethylbutanoate;1,2,3,4,5-pentafluoro-6-(2-methylbutan-2-yl)benzene

C29H33F17O3 — CID 90895703

IUPAC[1,1,1,3,3,3-hexafluoro-2-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl]propan-2-yl] 2,2-dimethylbutanoate;1,2,3,4,5-pentafluoro-6-(2-methylbutan-2-yl)benzene
SMILESCCC(C)(C)C(=O)OC(C1CCC(C(O)(C(F)(F)F)C(F)(F)F)CC1)(C(F)(F)F)C(F)(F)F.CCC(C)(C)c1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C18H22F12O3.C11H11F5/c1-4-12(2,3)11(31)33-14(17(25,26)27,18(28,29)30)10-7-5-9(6-8-10)13(32,15(19,20)21)16(22,23)24;1-4-11(2,3)5-6(12)8(14)10(16)9(15)7(5)13/h9-10,32H,4-8H2,1-3H3;4H2,1-3H3
InChIKeyOSNHOXUNDNYQJR-UHFFFAOYSA-N
MW752.55 g/mol
LogP10.56
Rot. Bonds7

About [1,1,1,3,3,3-hexafluoro-2-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl]propan-2-yl] 2,2-dimethylbutanoate;1,2,3,4,5-pentafluoro-6-(2-methylbutan-2-yl)benzene

[1,1,1,3,3,3-hexafluoro-2-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl]propan-2-yl] 2,2-dimethylbutanoate;1,2,3,4,5-pentafluoro-6-(2-methylbutan-2-yl)benzene (PubChem CID 90895703) has the molecular formula C29H33F17O3 and a molecular weight of 752.55 g/mol. Its IUPAC name is [1,1,1,3,3,3-hexafluoro-2-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl]propan-2-yl] 2,2-dimethylbutanoate;1,2,3,4,5-pentafluoro-6-(2-methylbutan-2-yl)benzene.

Molecular Properties

Compound Name[1,1,1,3,3,3-hexafluoro-2-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl]propan-2-yl] 2,2-dimethylbutanoate;1,2,3,4,5-pentafluoro-6-(2-methylbutan-2-yl)benzene
PubChem CID90895703
Molecular FormulaC29H33F17O3
Molecular Weight752.55 g/mol
Exact Mass752.22
IUPAC Name[1,1,1,3,3,3-hexafluoro-2-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl]propan-2-yl] 2,2-dimethylbutanoate;1,2,3,4,5-pentafluoro-6-(2-methylbutan-2-yl)benzene
SMILESCCC(C)(C)C(=O)OC(C1CCC(C(O)(C(F)(F)F)C(F)(F)F)CC1)(C(F)(F)F)C(F)(F)F.CCC(C)(C)c1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C18H22F12O3.C11H11F5/c1-4-12(2,3)11(31)33-14(17(25,26)27,18(28,29)30)10-7-5-9(6-8-10)13(32,15(19,20)21)16(22,23)24;1-4-11(2,3)5-6(12)8(14)10(16)9(15)7(5)13/h9-10,32H,4-8H2,1-3H3;4H2,1-3H3
InChIKeyOSNHOXUNDNYQJR-UHFFFAOYSA-N
XLogP10.56
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500752.55
LogP ≤ 510.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Analyze [1,1,1,3,3,3-hexafluoro-2-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl]propan-2-yl] 2,2-dimethylbutanoate;1,2,3,4,5-pentafluoro-6-(2-methylbutan-2-yl)benzene with MolForge

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Related Compounds

1-butan-2-yl-2,3,4,5,6-pentafluorobenzene;[1,1,1,3,3,3-hexafluoro-2-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl]propan-2-yl] 2,2-dimethylbutanoate
CID 91445240
[1,1,1,3,3,3-hexafluoro-2-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl]propan-2-yl] 2-methyl-2-(trifluoromethyl)butanoate;methane
CID 161095704
[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl] 2-fluoro-2-methylbutanoate
CID 59260530
[1,1,1,3,3,3-hexafluoro-2-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl]propan-2-yl] 2-tert-butyl-4-(2,2-dimethylpropyl)-3-methylcyclobutane-1-carboxylate
CID 91330857
2-[4-(2-hydroxypropan-2-yl)cyclohexyl]propan-2-yl 2,2-dimethylbutanoate
CID 58291384
[1,1,1,3,3,3-hexafluoro-2-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl]propan-2-yl] 2-(trifluoromethyl)prop-2-enoate
CID 21041932
[3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-5-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)cyclohexyl] 2,2-dimethylbutanoate
CID 58925469
[3-ethyl-1,1,1-trifluoro-2-hydroxy-2-(trifluoromethyl)pentan-3-yl] 2,2-dimethylbutanoate
CID 58545316
[3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-4-hydroxy-5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl] 2,2-dimethylbutanoate
CID 58455658
[1,1,1,3,3,3-hexafluoro-2-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl]propan-2-yl] butane-2-sulfonate
CID 20770008
[4,4,4-trifluoro-2-methyl-3,3-bis(trifluoromethyl)butan-2-yl] 2,2-dimethylbutanoate
CID 59310486
[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-1-methylcyclohexyl] 2-methyl-2-(trifluoromethyl)butanoate
CID 58205808

Frequently Asked Questions

What is the IUPAC name of [1,1,1,3,3,3-hexafluoro-2-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl]propan-2-yl] 2,2-dimethylbutanoate;1,2,3,4,5-pentafluoro-6-(2-methylbutan-2-yl)benzene?
The IUPAC name of [1,1,1,3,3,3-hexafluoro-2-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl]propan-2-yl] 2,2-dimethylbutanoate;1,2,3,4,5-pentafluoro-6-(2-methylbutan-2-yl)benzene (CID 90895703) is [1,1,1,3,3,3-hexafluoro-2-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl]propan-2-yl] 2,2-dimethylbutanoate;1,2,3,4,5-pentafluoro-6-(2-methylbutan-2-yl)benzene.
What is the SMILES notation for [1,1,1,3,3,3-hexafluoro-2-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl]propan-2-yl] 2,2-dimethylbutanoate;1,2,3,4,5-pentafluoro-6-(2-methylbutan-2-yl)benzene?
The canonical SMILES for [1,1,1,3,3,3-hexafluoro-2-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl]propan-2-yl] 2,2-dimethylbutanoate;1,2,3,4,5-pentafluoro-6-(2-methylbutan-2-yl)benzene is CCC(C)(C)C(=O)OC(C1CCC(C(O)(C(F)(F)F)C(F)(F)F)CC1)(C(F)(F)F)C(F)(F)F.CCC(C)(C)c1c(F)c(F)c(F)c(F)c1F.
What is the InChIKey of [1,1,1,3,3,3-hexafluoro-2-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl]propan-2-yl] 2,2-dimethylbutanoate;1,2,3,4,5-pentafluoro-6-(2-methylbutan-2-yl)benzene?
The InChIKey is OSNHOXUNDNYQJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22F12O3.C11H11F5/c1-4-12(2,3)11(31)33-14(17(25,26)27,18(28,29)30)10-7-5-9(6-8-10)13(32,15(19,20)21)16(22,23)24;1-4-11(2,3)5-6(12)8(14)10(16)9(15)7(5)13/h9-10,32H,4-8H2,1-3H3;4H2,1-3H3.
What are the key properties of [1,1,1,3,3,3-hexafluoro-2-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl]propan-2-yl] 2,2-dimethylbutanoate;1,2,3,4,5-pentafluoro-6-(2-methylbutan-2-yl)benzene?
[1,1,1,3,3,3-hexafluoro-2-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl]propan-2-yl] 2,2-dimethylbutanoate;1,2,3,4,5-pentafluoro-6-(2-methylbutan-2-yl)benzene has a molecular weight of 752.55 g/mol, XLogP of 10.56, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1,1,1,3,3,3-hexafluoro-2-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl]propan-2-yl] 2,2-dimethylbutanoate;1,2,3,4,5-pentafluoro-6-(2-methylbutan-2-yl)benzene is sourced from PubChem (CID 90895703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).