1,1,2,2,3,3,4,4,5,6-decafluoro-5-[[1,1,1,2,3,4,5,5,5-nonafluoro-4-(trifluoromethyl)pentan-2-yl]oxymethyl]cyclohexane

C13H4F22O — CID 88878006

IUPAC1,1,2,2,3,3,4,4,5,6-decafluoro-5-[[1,1,1,2,3,4,5,5,5-nonafluoro-4-(trifluoromethyl)pentan-2-yl]oxymethyl]cyclohexane
SMILESFC1C(F)(F)C(F)(F)C(F)(F)C(F)(F)C1(F)COC(F)(C(F)C(F)(C(F)(F)F)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C13H4F22O/c14-2-4(16,8(21,22)10(25,26)9(23,24)6(2,18)19)1-36-7(20,13(33,34)35)3(15)5(17,11(27,28)29)12(30,31)32/h2-3H,1H2
InChIKeyLFZNEOUTYJQLIP-UHFFFAOYSA-N
MW594.13 g/mol
LogP7.00
Rot. Bonds5

About 1,1,2,2,3,3,4,4,5,6-decafluoro-5-[[1,1,1,2,3,4,5,5,5-nonafluoro-4-(trifluoromethyl)pentan-2-yl]oxymethyl]cyclohexane

1,1,2,2,3,3,4,4,5,6-decafluoro-5-[[1,1,1,2,3,4,5,5,5-nonafluoro-4-(trifluoromethyl)pentan-2-yl]oxymethyl]cyclohexane (PubChem CID 88878006) has the molecular formula C13H4F22O and a molecular weight of 594.13 g/mol. Its IUPAC name is 1,1,2,2,3,3,4,4,5,6-decafluoro-5-[[1,1,1,2,3,4,5,5,5-nonafluoro-4-(trifluoromethyl)pentan-2-yl]oxymethyl]cyclohexane.

Molecular Properties

Compound Name1,1,2,2,3,3,4,4,5,6-decafluoro-5-[[1,1,1,2,3,4,5,5,5-nonafluoro-4-(trifluoromethyl)pentan-2-yl]oxymethyl]cyclohexane
PubChem CID88878006
Molecular FormulaC13H4F22O
Molecular Weight594.13 g/mol
Exact Mass593.99
IUPAC Name1,1,2,2,3,3,4,4,5,6-decafluoro-5-[[1,1,1,2,3,4,5,5,5-nonafluoro-4-(trifluoromethyl)pentan-2-yl]oxymethyl]cyclohexane
SMILESFC1C(F)(F)C(F)(F)C(F)(F)C(F)(F)C1(F)COC(F)(C(F)C(F)(C(F)(F)F)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C13H4F22O/c14-2-4(16,8(21,22)10(25,26)9(23,24)6(2,18)19)1-36-7(20,13(33,34)35)3(15)5(17,11(27,28)29)12(30,31)32/h2-3H,1H2
InChIKeyLFZNEOUTYJQLIP-UHFFFAOYSA-N
XLogP7.00
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.13
LogP ≤ 57.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 1,1,2,2,3,3,4,4,5,6-decafluoro-5-[[1,1,1,2,3,4,5,5,5-nonafluoro-4-(trifluoromethyl)pentan-2-yl]oxymethyl]cyclohexane with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1,1,2,2,3,3,4,4,5,6-decafluoro-5-[[1,1,1,2,3,4,5,5,5-nonafluoro-4-(trifluoromethyl)pentan-2-yl]oxymethyl]cyclohexane?
The IUPAC name of 1,1,2,2,3,3,4,4,5,6-decafluoro-5-[[1,1,1,2,3,4,5,5,5-nonafluoro-4-(trifluoromethyl)pentan-2-yl]oxymethyl]cyclohexane (CID 88878006) is 1,1,2,2,3,3,4,4,5,6-decafluoro-5-[[1,1,1,2,3,4,5,5,5-nonafluoro-4-(trifluoromethyl)pentan-2-yl]oxymethyl]cyclohexane.
What is the SMILES notation for 1,1,2,2,3,3,4,4,5,6-decafluoro-5-[[1,1,1,2,3,4,5,5,5-nonafluoro-4-(trifluoromethyl)pentan-2-yl]oxymethyl]cyclohexane?
The canonical SMILES for 1,1,2,2,3,3,4,4,5,6-decafluoro-5-[[1,1,1,2,3,4,5,5,5-nonafluoro-4-(trifluoromethyl)pentan-2-yl]oxymethyl]cyclohexane is FC1C(F)(F)C(F)(F)C(F)(F)C(F)(F)C1(F)COC(F)(C(F)C(F)(C(F)(F)F)C(F)(F)F)C(F)(F)F.
What is the InChIKey of 1,1,2,2,3,3,4,4,5,6-decafluoro-5-[[1,1,1,2,3,4,5,5,5-nonafluoro-4-(trifluoromethyl)pentan-2-yl]oxymethyl]cyclohexane?
The InChIKey is LFZNEOUTYJQLIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H4F22O/c14-2-4(16,8(21,22)10(25,26)9(23,24)6(2,18)19)1-36-7(20,13(33,34)35)3(15)5(17,11(27,28)29)12(30,31)32/h2-3H,1H2.
What are the key properties of 1,1,2,2,3,3,4,4,5,6-decafluoro-5-[[1,1,1,2,3,4,5,5,5-nonafluoro-4-(trifluoromethyl)pentan-2-yl]oxymethyl]cyclohexane?
1,1,2,2,3,3,4,4,5,6-decafluoro-5-[[1,1,1,2,3,4,5,5,5-nonafluoro-4-(trifluoromethyl)pentan-2-yl]oxymethyl]cyclohexane has a molecular weight of 594.13 g/mol, XLogP of 7.00, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,2,2,3,3,4,4,5,6-decafluoro-5-[[1,1,1,2,3,4,5,5,5-nonafluoro-4-(trifluoromethyl)pentan-2-yl]oxymethyl]cyclohexane is sourced from PubChem (CID 88878006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).