5-[difluoro-(5,5,6,6-tetrafluoro-4-propylcyclohexa-1,3-dien-1-yl)oxymethyl]-2-[4-(4-methylcyclohexyl)cyclohexyl]oxane

C28H40F6O2 — CID 121478635

IUPAC5-[difluoro-(5,5,6,6-tetrafluoro-4-propylcyclohexa-1,3-dien-1-yl)oxymethyl]-2-[4-(4-methylcyclohexyl)cyclohexyl]oxane
SMILESCCCC1=CC=C(OC(F)(F)C2CCC(C3CCC(C4CCC(C)CC4)CC3)OC2)C(F)(F)C1(F)F
InChIInChI=1S/C28H40F6O2/c1-3-4-22-14-16-25(27(31,32)26(22,29)30)36-28(33,34)23-13-15-24(35-17-23)21-11-9-20(10-12-21)19-7-5-18(2)6-8-19/h14,16,18-21,23-24H,3-13,15,17H2,1-2H3
InChIKeyYVBWWXKHHIPBAY-UHFFFAOYSA-N
MW522.61 g/mol
LogP8.92
Rot. Bonds7

About 5-[difluoro-(5,5,6,6-tetrafluoro-4-propylcyclohexa-1,3-dien-1-yl)oxymethyl]-2-[4-(4-methylcyclohexyl)cyclohexyl]oxane

5-[difluoro-(5,5,6,6-tetrafluoro-4-propylcyclohexa-1,3-dien-1-yl)oxymethyl]-2-[4-(4-methylcyclohexyl)cyclohexyl]oxane (PubChem CID 121478635) has the molecular formula C28H40F6O2 and a molecular weight of 522.61 g/mol. Its IUPAC name is 5-[difluoro-(5,5,6,6-tetrafluoro-4-propylcyclohexa-1,3-dien-1-yl)oxymethyl]-2-[4-(4-methylcyclohexyl)cyclohexyl]oxane.

Molecular Properties

Compound Name5-[difluoro-(5,5,6,6-tetrafluoro-4-propylcyclohexa-1,3-dien-1-yl)oxymethyl]-2-[4-(4-methylcyclohexyl)cyclohexyl]oxane
PubChem CID121478635
Molecular FormulaC28H40F6O2
Molecular Weight522.61 g/mol
Exact Mass522.29
IUPAC Name5-[difluoro-(5,5,6,6-tetrafluoro-4-propylcyclohexa-1,3-dien-1-yl)oxymethyl]-2-[4-(4-methylcyclohexyl)cyclohexyl]oxane
SMILESCCCC1=CC=C(OC(F)(F)C2CCC(C3CCC(C4CCC(C)CC4)CC3)OC2)C(F)(F)C1(F)F
InChIInChI=1S/C28H40F6O2/c1-3-4-22-14-16-25(27(31,32)26(22,29)30)36-28(33,34)23-13-15-24(35-17-23)21-11-9-20(10-12-21)19-7-5-18(2)6-8-19/h14,16,18-21,23-24H,3-13,15,17H2,1-2H3
InChIKeyYVBWWXKHHIPBAY-UHFFFAOYSA-N
XLogP8.92
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.61
LogP ≤ 58.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[difluoro-(5,5,6,6-tetrafluoro-4-propylcyclohexa-1,3-dien-1-yl)oxymethyl]-2-[4-(4-methylcyclohexyl)cyclohexyl]oxane?
The IUPAC name of 5-[difluoro-(5,5,6,6-tetrafluoro-4-propylcyclohexa-1,3-dien-1-yl)oxymethyl]-2-[4-(4-methylcyclohexyl)cyclohexyl]oxane (CID 121478635) is 5-[difluoro-(5,5,6,6-tetrafluoro-4-propylcyclohexa-1,3-dien-1-yl)oxymethyl]-2-[4-(4-methylcyclohexyl)cyclohexyl]oxane.
What is the SMILES notation for 5-[difluoro-(5,5,6,6-tetrafluoro-4-propylcyclohexa-1,3-dien-1-yl)oxymethyl]-2-[4-(4-methylcyclohexyl)cyclohexyl]oxane?
The canonical SMILES for 5-[difluoro-(5,5,6,6-tetrafluoro-4-propylcyclohexa-1,3-dien-1-yl)oxymethyl]-2-[4-(4-methylcyclohexyl)cyclohexyl]oxane is CCCC1=CC=C(OC(F)(F)C2CCC(C3CCC(C4CCC(C)CC4)CC3)OC2)C(F)(F)C1(F)F.
What is the InChIKey of 5-[difluoro-(5,5,6,6-tetrafluoro-4-propylcyclohexa-1,3-dien-1-yl)oxymethyl]-2-[4-(4-methylcyclohexyl)cyclohexyl]oxane?
The InChIKey is YVBWWXKHHIPBAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H40F6O2/c1-3-4-22-14-16-25(27(31,32)26(22,29)30)36-28(33,34)23-13-15-24(35-17-23)21-11-9-20(10-12-21)19-7-5-18(2)6-8-19/h14,16,18-21,23-24H,3-13,15,17H2,1-2H3.
What are the key properties of 5-[difluoro-(5,5,6,6-tetrafluoro-4-propylcyclohexa-1,3-dien-1-yl)oxymethyl]-2-[4-(4-methylcyclohexyl)cyclohexyl]oxane?
5-[difluoro-(5,5,6,6-tetrafluoro-4-propylcyclohexa-1,3-dien-1-yl)oxymethyl]-2-[4-(4-methylcyclohexyl)cyclohexyl]oxane has a molecular weight of 522.61 g/mol, XLogP of 8.92, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[difluoro-(5,5,6,6-tetrafluoro-4-propylcyclohexa-1,3-dien-1-yl)oxymethyl]-2-[4-(4-methylcyclohexyl)cyclohexyl]oxane is sourced from PubChem (CID 121478635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).