[1,1,1,3,3,3-hexafluoro-2-[4-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)cyclohexyl]propan-2-yl] 4-[1-adamantyl(hydroperoxy)methyl]-2-methyl-2,4-bis(trifluoromethyl)hexanoate

C33H40F18O4 — CID 21020817

IUPAC[1,1,1,3,3,3-hexafluoro-2-[4-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)cyclohexyl]propan-2-yl] 4-[1-adamantyl(hydroperoxy)methyl]-2-methyl-2,4-bis(trifluoromethyl)hexanoate
SMILESCCC(CC(C)(C(=O)OC(C1CCC(C(C)(C(F)(F)F)C(F)(F)F)CC1)(C(F)(F)F)C(F)(F)F)C(F)(F)F)(C(OO)C12CC3CC(CC(C3)C1)C2)C(F)(F)F
InChIInChI=1S/C33H40F18O4/c1-4-26(31(43,44)45,21(55-53)25-12-16-9-17(13-25)11-18(10-16)14-25)15-23(2,28(34,35)36)22(52)54-27(32(46,47)48,33(49,50)51)20-7-5-19(6-8-20)24(3,29(37,38)39)30(40,41)42/h16-21,53H,4-15H2,1-3H3
InChIKeyFRXQCRMQWQKJAR-UHFFFAOYSA-N
MW842.64 g/mol
LogP12.32
Rot. Bonds10

About [1,1,1,3,3,3-hexafluoro-2-[4-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)cyclohexyl]propan-2-yl] 4-[1-adamantyl(hydroperoxy)methyl]-2-methyl-2,4-bis(trifluoromethyl)hexanoate

[1,1,1,3,3,3-hexafluoro-2-[4-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)cyclohexyl]propan-2-yl] 4-[1-adamantyl(hydroperoxy)methyl]-2-methyl-2,4-bis(trifluoromethyl)hexanoate (PubChem CID 21020817) has the molecular formula C33H40F18O4 and a molecular weight of 842.64 g/mol. Its IUPAC name is [1,1,1,3,3,3-hexafluoro-2-[4-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)cyclohexyl]propan-2-yl] 4-[1-adamantyl(hydroperoxy)methyl]-2-methyl-2,4-bis(trifluoromethyl)hexanoate.

Molecular Properties

Compound Name[1,1,1,3,3,3-hexafluoro-2-[4-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)cyclohexyl]propan-2-yl] 4-[1-adamantyl(hydroperoxy)methyl]-2-methyl-2,4-bis(trifluoromethyl)hexanoate
PubChem CID21020817
Molecular FormulaC33H40F18O4
Molecular Weight842.64 g/mol
Exact Mass842.26
IUPAC Name[1,1,1,3,3,3-hexafluoro-2-[4-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)cyclohexyl]propan-2-yl] 4-[1-adamantyl(hydroperoxy)methyl]-2-methyl-2,4-bis(trifluoromethyl)hexanoate
SMILESCCC(CC(C)(C(=O)OC(C1CCC(C(C)(C(F)(F)F)C(F)(F)F)CC1)(C(F)(F)F)C(F)(F)F)C(F)(F)F)(C(OO)C12CC3CC(CC(C3)C1)C2)C(F)(F)F
InChIInChI=1S/C33H40F18O4/c1-4-26(31(43,44)45,21(55-53)25-12-16-9-17(13-25)11-18(10-16)14-25)15-23(2,28(34,35)36)22(52)54-27(32(46,47)48,33(49,50)51)20-7-5-19(6-8-20)24(3,29(37,38)39)30(40,41)42/h16-21,53H,4-15H2,1-3H3
InChIKeyFRXQCRMQWQKJAR-UHFFFAOYSA-N
XLogP12.32
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500842.64
LogP ≤ 512.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Analyze [1,1,1,3,3,3-hexafluoro-2-[4-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)cyclohexyl]propan-2-yl] 4-[1-adamantyl(hydroperoxy)methyl]-2-methyl-2,4-bis(trifluoromethyl)hexanoate with MolForge

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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-methylpropan-2-yl)cyclohexyl]propan-2-yl] 4-[1-adamantyl(hydroperoxy)methyl]-2-methyl-2,4-bis(trifluoromethyl)hexanoate?
The IUPAC name of [1,1,1,3,3,3-hexafluoro-2-[4-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)cyclohexyl]propan-2-yl] 4-[1-adamantyl(hydroperoxy)methyl]-2-methyl-2,4-bis(trifluoromethyl)hexanoate (CID 21020817) is [1,1,1,3,3,3-hexafluoro-2-[4-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)cyclohexyl]propan-2-yl] 4-[1-adamantyl(hydroperoxy)methyl]-2-methyl-2,4-bis(trifluoromethyl)hexanoate.
What is the SMILES notation for [1,1,1,3,3,3-hexafluoro-2-[4-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)cyclohexyl]propan-2-yl] 4-[1-adamantyl(hydroperoxy)methyl]-2-methyl-2,4-bis(trifluoromethyl)hexanoate?
The canonical SMILES for [1,1,1,3,3,3-hexafluoro-2-[4-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)cyclohexyl]propan-2-yl] 4-[1-adamantyl(hydroperoxy)methyl]-2-methyl-2,4-bis(trifluoromethyl)hexanoate is CCC(CC(C)(C(=O)OC(C1CCC(C(C)(C(F)(F)F)C(F)(F)F)CC1)(C(F)(F)F)C(F)(F)F)C(F)(F)F)(C(OO)C12CC3CC(CC(C3)C1)C2)C(F)(F)F.
What is the InChIKey of [1,1,1,3,3,3-hexafluoro-2-[4-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)cyclohexyl]propan-2-yl] 4-[1-adamantyl(hydroperoxy)methyl]-2-methyl-2,4-bis(trifluoromethyl)hexanoate?
The InChIKey is FRXQCRMQWQKJAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H40F18O4/c1-4-26(31(43,44)45,21(55-53)25-12-16-9-17(13-25)11-18(10-16)14-25)15-23(2,28(34,35)36)22(52)54-27(32(46,47)48,33(49,50)51)20-7-5-19(6-8-20)24(3,29(37,38)39)30(40,41)42/h16-21,53H,4-15H2,1-3H3.
What are the key properties of [1,1,1,3,3,3-hexafluoro-2-[4-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)cyclohexyl]propan-2-yl] 4-[1-adamantyl(hydroperoxy)methyl]-2-methyl-2,4-bis(trifluoromethyl)hexanoate?
[1,1,1,3,3,3-hexafluoro-2-[4-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)cyclohexyl]propan-2-yl] 4-[1-adamantyl(hydroperoxy)methyl]-2-methyl-2,4-bis(trifluoromethyl)hexanoate has a molecular weight of 842.64 g/mol, XLogP of 12.32, 10 rotatable bonds, 1 hydrogen bond donors, and 4 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-methylpropan-2-yl)cyclohexyl]propan-2-yl] 4-[1-adamantyl(hydroperoxy)methyl]-2-methyl-2,4-bis(trifluoromethyl)hexanoate is sourced from PubChem (CID 21020817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).