1-[1,1,1,3,3,3-hexafluoro-2-(methoxymethoxy)propan-2-yl]-3-[1,1,1-trifluoro-3-hydroperoxy-4-methyl-2,4-bis(trifluoromethyl)hexan-2-yl]cyclohexane

C20H25F15O4 — CID 21063566

IUPAC1-[1,1,1,3,3,3-hexafluoro-2-(methoxymethoxy)propan-2-yl]-3-[1,1,1-trifluoro-3-hydroperoxy-4-methyl-2,4-bis(trifluoromethyl)hexan-2-yl]cyclohexane
SMILESCCC(C)(C(OO)C(C1CCCC(C(OCOC)(C(F)(F)F)C(F)(F)F)C1)(C(F)(F)F)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C20H25F15O4/c1-4-13(2,16(21,22)23)12(39-36)14(17(24,25)26,18(27,28)29)10-6-5-7-11(8-10)15(19(30,31)32,20(33,34)35)38-9-37-3/h10-12,36H,4-9H2,1-3H3
InChIKeyNRXQKYIBPSYOSB-UHFFFAOYSA-N
MW614.39 g/mol
LogP8.22
Rot. Bonds9

About 1-[1,1,1,3,3,3-hexafluoro-2-(methoxymethoxy)propan-2-yl]-3-[1,1,1-trifluoro-3-hydroperoxy-4-methyl-2,4-bis(trifluoromethyl)hexan-2-yl]cyclohexane

1-[1,1,1,3,3,3-hexafluoro-2-(methoxymethoxy)propan-2-yl]-3-[1,1,1-trifluoro-3-hydroperoxy-4-methyl-2,4-bis(trifluoromethyl)hexan-2-yl]cyclohexane (PubChem CID 21063566) has the molecular formula C20H25F15O4 and a molecular weight of 614.39 g/mol. Its IUPAC name is 1-[1,1,1,3,3,3-hexafluoro-2-(methoxymethoxy)propan-2-yl]-3-[1,1,1-trifluoro-3-hydroperoxy-4-methyl-2,4-bis(trifluoromethyl)hexan-2-yl]cyclohexane.

Molecular Properties

Compound Name1-[1,1,1,3,3,3-hexafluoro-2-(methoxymethoxy)propan-2-yl]-3-[1,1,1-trifluoro-3-hydroperoxy-4-methyl-2,4-bis(trifluoromethyl)hexan-2-yl]cyclohexane
PubChem CID21063566
Molecular FormulaC20H25F15O4
Molecular Weight614.39 g/mol
Exact Mass614.15
IUPAC Name1-[1,1,1,3,3,3-hexafluoro-2-(methoxymethoxy)propan-2-yl]-3-[1,1,1-trifluoro-3-hydroperoxy-4-methyl-2,4-bis(trifluoromethyl)hexan-2-yl]cyclohexane
SMILESCCC(C)(C(OO)C(C1CCCC(C(OCOC)(C(F)(F)F)C(F)(F)F)C1)(C(F)(F)F)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C20H25F15O4/c1-4-13(2,16(21,22)23)12(39-36)14(17(24,25)26,18(27,28)29)10-6-5-7-11(8-10)15(19(30,31)32,20(33,34)35)38-9-37-3/h10-12,36H,4-9H2,1-3H3
InChIKeyNRXQKYIBPSYOSB-UHFFFAOYSA-N
XLogP8.22
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.39
LogP ≤ 58.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-[1,1,1,3,3,3-hexafluoro-2-(methoxymethoxy)propan-2-yl]-3-[1,1,1-trifluoro-3-hydroperoxy-4-methyl-2,4-bis(trifluoromethyl)hexan-2-yl]cyclohexane with MolForge

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Related Compounds

(1,1,1-trifluoro-3-hydroperoxy-2,4,4-trimethylhexan-2-yl)cyclohexane
CID 129087822
1-butan-2-yl-4-[1,1,1,3,3,3-hexafluoro-2-(methoxymethoxy)propan-2-yl]cyclohexane
CID 58840386
2-[3-[2-(2-butan-2-yloxyethoxy)-1,1,1,3,3,3-hexafluoropropan-2-yl]cyclohexyl]-1,1,1,3,3,3-hexafluoropropan-2-ol
CID 58820936
[3-[1,1,1,3,3,3-hexafluoro-2-(methoxymethoxy)propan-2-yl]-5-[2-(methoxymethoxy)propan-2-yl]cyclohexyl] 2-(trifluoromethyl)prop-2-enoate
CID 58388556
2-[[3,5-bis[1,1,1,3,3,3-hexafluoro-2-(methoxymethoxy)propan-2-yl]cyclohexyl]methyl]prop-2-enoic acid
CID 90967300
[1,1,1,3,3,3-hexafluoro-2-[3-[1,1,1,3,3,3-hexafluoro-2-[(5-methyl-2-propan-2-ylcyclohexyl)oxymethoxy]propan-2-yl]cyclohexyl]propan-2-yl] 2-methylbutanoate
CID 58820944
(1,1,1-trifluoro-2-methylbutan-2-yl)cyclopropane
CID 174327179
1-(2-methylbutan-2-yl)-3-(1,1,1,3,3,4,4,4-octafluoro-2-methylbutan-2-yl)cyclohexane
CID 59105753
1,1,1-trifluoro-2-[3-(2-fluoro-1-hydroperoxy-2-methylbutyl)-5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl]propan-2-ol
CID 129087834
2-methyl-2-(trifluoromethyl)butane-1,1-diol
CID 162587850
2-cyclobutyl-1,1,1-trifluoropropan-2-ol
CID 130685158
methyl 2-cyclopropyl-3-(2-methylbutan-2-yloxy)-2-(propan-2-ylamino)propanoate
CID 63919161

Frequently Asked Questions

What is the IUPAC name of 1-[1,1,1,3,3,3-hexafluoro-2-(methoxymethoxy)propan-2-yl]-3-[1,1,1-trifluoro-3-hydroperoxy-4-methyl-2,4-bis(trifluoromethyl)hexan-2-yl]cyclohexane?
The IUPAC name of 1-[1,1,1,3,3,3-hexafluoro-2-(methoxymethoxy)propan-2-yl]-3-[1,1,1-trifluoro-3-hydroperoxy-4-methyl-2,4-bis(trifluoromethyl)hexan-2-yl]cyclohexane (CID 21063566) is 1-[1,1,1,3,3,3-hexafluoro-2-(methoxymethoxy)propan-2-yl]-3-[1,1,1-trifluoro-3-hydroperoxy-4-methyl-2,4-bis(trifluoromethyl)hexan-2-yl]cyclohexane.
What is the SMILES notation for 1-[1,1,1,3,3,3-hexafluoro-2-(methoxymethoxy)propan-2-yl]-3-[1,1,1-trifluoro-3-hydroperoxy-4-methyl-2,4-bis(trifluoromethyl)hexan-2-yl]cyclohexane?
The canonical SMILES for 1-[1,1,1,3,3,3-hexafluoro-2-(methoxymethoxy)propan-2-yl]-3-[1,1,1-trifluoro-3-hydroperoxy-4-methyl-2,4-bis(trifluoromethyl)hexan-2-yl]cyclohexane is CCC(C)(C(OO)C(C1CCCC(C(OCOC)(C(F)(F)F)C(F)(F)F)C1)(C(F)(F)F)C(F)(F)F)C(F)(F)F.
What is the InChIKey of 1-[1,1,1,3,3,3-hexafluoro-2-(methoxymethoxy)propan-2-yl]-3-[1,1,1-trifluoro-3-hydroperoxy-4-methyl-2,4-bis(trifluoromethyl)hexan-2-yl]cyclohexane?
The InChIKey is NRXQKYIBPSYOSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25F15O4/c1-4-13(2,16(21,22)23)12(39-36)14(17(24,25)26,18(27,28)29)10-6-5-7-11(8-10)15(19(30,31)32,20(33,34)35)38-9-37-3/h10-12,36H,4-9H2,1-3H3.
What are the key properties of 1-[1,1,1,3,3,3-hexafluoro-2-(methoxymethoxy)propan-2-yl]-3-[1,1,1-trifluoro-3-hydroperoxy-4-methyl-2,4-bis(trifluoromethyl)hexan-2-yl]cyclohexane?
1-[1,1,1,3,3,3-hexafluoro-2-(methoxymethoxy)propan-2-yl]-3-[1,1,1-trifluoro-3-hydroperoxy-4-methyl-2,4-bis(trifluoromethyl)hexan-2-yl]cyclohexane has a molecular weight of 614.39 g/mol, XLogP of 8.22, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1,1,1,3,3,3-hexafluoro-2-(methoxymethoxy)propan-2-yl]-3-[1,1,1-trifluoro-3-hydroperoxy-4-methyl-2,4-bis(trifluoromethyl)hexan-2-yl]cyclohexane is sourced from PubChem (CID 21063566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).