1-[1,1,1,3,3,3-hexafluoro-2-[4-(1,2,2,3,3,4-hexafluoro-4-methylcyclobutyl)oxycyclohexyl]propan-2-yl]-4-methoxycyclohexane

C21H26F12O2 — CID 140513412

IUPAC1-[1,1,1,3,3,3-hexafluoro-2-[4-(1,2,2,3,3,4-hexafluoro-4-methylcyclobutyl)oxycyclohexyl]propan-2-yl]-4-methoxycyclohexane
SMILESCOC1CCC(C(C2CCC(OC3(F)C(C)(F)C(F)(F)C3(F)F)CC2)(C(F)(F)F)C(F)(F)F)CC1
InChIInChI=1S/C21H26F12O2/c1-15(22)17(23,24)18(25,26)19(15,27)35-14-9-5-12(6-10-14)16(20(28,29)30,21(31,32)33)11-3-7-13(34-2)8-4-11/h11-14H,3-10H2,1-2H3
InChIKeyVRFJWEXHYOPELA-UHFFFAOYSA-N
MW538.41 g/mol
LogP7.56
Rot. Bonds5

About 1-[1,1,1,3,3,3-hexafluoro-2-[4-(1,2,2,3,3,4-hexafluoro-4-methylcyclobutyl)oxycyclohexyl]propan-2-yl]-4-methoxycyclohexane

1-[1,1,1,3,3,3-hexafluoro-2-[4-(1,2,2,3,3,4-hexafluoro-4-methylcyclobutyl)oxycyclohexyl]propan-2-yl]-4-methoxycyclohexane (PubChem CID 140513412) has the molecular formula C21H26F12O2 and a molecular weight of 538.41 g/mol. Its IUPAC name is 1-[1,1,1,3,3,3-hexafluoro-2-[4-(1,2,2,3,3,4-hexafluoro-4-methylcyclobutyl)oxycyclohexyl]propan-2-yl]-4-methoxycyclohexane.

Molecular Properties

Compound Name1-[1,1,1,3,3,3-hexafluoro-2-[4-(1,2,2,3,3,4-hexafluoro-4-methylcyclobutyl)oxycyclohexyl]propan-2-yl]-4-methoxycyclohexane
PubChem CID140513412
Molecular FormulaC21H26F12O2
Molecular Weight538.41 g/mol
Exact Mass538.17
IUPAC Name1-[1,1,1,3,3,3-hexafluoro-2-[4-(1,2,2,3,3,4-hexafluoro-4-methylcyclobutyl)oxycyclohexyl]propan-2-yl]-4-methoxycyclohexane
SMILESCOC1CCC(C(C2CCC(OC3(F)C(C)(F)C(F)(F)C3(F)F)CC2)(C(F)(F)F)C(F)(F)F)CC1
InChIInChI=1S/C21H26F12O2/c1-15(22)17(23,24)18(25,26)19(15,27)35-14-9-5-12(6-10-14)16(20(28,29)30,21(31,32)33)11-3-7-13(34-2)8-4-11/h11-14H,3-10H2,1-2H3
InChIKeyVRFJWEXHYOPELA-UHFFFAOYSA-N
XLogP7.56
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.41
LogP ≤ 57.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-[1,1,1,3,3,3-hexafluoro-2-[4-(1,2,2,3,3,4-hexafluoro-4-methylcyclobutyl)oxycyclohexyl]propan-2-yl]-4-methoxycyclohexane with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[1,1,1,3,3,3-hexafluoro-2-[4-(1,2,2,3,3,4-hexafluoro-4-methylcyclobutyl)oxycyclohexyl]propan-2-yl]-4-methoxycyclohexane?
The IUPAC name of 1-[1,1,1,3,3,3-hexafluoro-2-[4-(1,2,2,3,3,4-hexafluoro-4-methylcyclobutyl)oxycyclohexyl]propan-2-yl]-4-methoxycyclohexane (CID 140513412) is 1-[1,1,1,3,3,3-hexafluoro-2-[4-(1,2,2,3,3,4-hexafluoro-4-methylcyclobutyl)oxycyclohexyl]propan-2-yl]-4-methoxycyclohexane.
What is the SMILES notation for 1-[1,1,1,3,3,3-hexafluoro-2-[4-(1,2,2,3,3,4-hexafluoro-4-methylcyclobutyl)oxycyclohexyl]propan-2-yl]-4-methoxycyclohexane?
The canonical SMILES for 1-[1,1,1,3,3,3-hexafluoro-2-[4-(1,2,2,3,3,4-hexafluoro-4-methylcyclobutyl)oxycyclohexyl]propan-2-yl]-4-methoxycyclohexane is COC1CCC(C(C2CCC(OC3(F)C(C)(F)C(F)(F)C3(F)F)CC2)(C(F)(F)F)C(F)(F)F)CC1.
What is the InChIKey of 1-[1,1,1,3,3,3-hexafluoro-2-[4-(1,2,2,3,3,4-hexafluoro-4-methylcyclobutyl)oxycyclohexyl]propan-2-yl]-4-methoxycyclohexane?
The InChIKey is VRFJWEXHYOPELA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26F12O2/c1-15(22)17(23,24)18(25,26)19(15,27)35-14-9-5-12(6-10-14)16(20(28,29)30,21(31,32)33)11-3-7-13(34-2)8-4-11/h11-14H,3-10H2,1-2H3.
What are the key properties of 1-[1,1,1,3,3,3-hexafluoro-2-[4-(1,2,2,3,3,4-hexafluoro-4-methylcyclobutyl)oxycyclohexyl]propan-2-yl]-4-methoxycyclohexane?
1-[1,1,1,3,3,3-hexafluoro-2-[4-(1,2,2,3,3,4-hexafluoro-4-methylcyclobutyl)oxycyclohexyl]propan-2-yl]-4-methoxycyclohexane has a molecular weight of 538.41 g/mol, XLogP of 7.56, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1,1,1,3,3,3-hexafluoro-2-[4-(1,2,2,3,3,4-hexafluoro-4-methylcyclobutyl)oxycyclohexyl]propan-2-yl]-4-methoxycyclohexane is sourced from PubChem (CID 140513412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).