2-methyl-5-[5,5,6,6-tetrafluoro-4-(4-methylcyclohexyl)cyclohexa-1,3-dien-1-yl]oxane

C19H26F4O — CID 144809556

IUPAC2-methyl-5-[5,5,6,6-tetrafluoro-4-(4-methylcyclohexyl)cyclohexa-1,3-dien-1-yl]oxane
SMILESCC1CCC(C2=CC=C(C3CCC(C)OC3)C(F)(F)C2(F)F)CC1
InChIInChI=1S/C19H26F4O/c1-12-3-6-14(7-4-12)16-9-10-17(19(22,23)18(16,20)21)15-8-5-13(2)24-11-15/h9-10,12-15H,3-8,11H2,1-2H3
InChIKeySFOMCTVHEVGWQC-UHFFFAOYSA-N
MW346.41 g/mol
LogP5.76
Rot. Bonds2

About 2-methyl-5-[5,5,6,6-tetrafluoro-4-(4-methylcyclohexyl)cyclohexa-1,3-dien-1-yl]oxane

2-methyl-5-[5,5,6,6-tetrafluoro-4-(4-methylcyclohexyl)cyclohexa-1,3-dien-1-yl]oxane (PubChem CID 144809556) has the molecular formula C19H26F4O and a molecular weight of 346.41 g/mol. Its IUPAC name is 2-methyl-5-[5,5,6,6-tetrafluoro-4-(4-methylcyclohexyl)cyclohexa-1,3-dien-1-yl]oxane.

Molecular Properties

Compound Name2-methyl-5-[5,5,6,6-tetrafluoro-4-(4-methylcyclohexyl)cyclohexa-1,3-dien-1-yl]oxane
PubChem CID144809556
Molecular FormulaC19H26F4O
Molecular Weight346.41 g/mol
Exact Mass346.19
IUPAC Name2-methyl-5-[5,5,6,6-tetrafluoro-4-(4-methylcyclohexyl)cyclohexa-1,3-dien-1-yl]oxane
SMILESCC1CCC(C2=CC=C(C3CCC(C)OC3)C(F)(F)C2(F)F)CC1
InChIInChI=1S/C19H26F4O/c1-12-3-6-14(7-4-12)16-9-10-17(19(22,23)18(16,20)21)15-8-5-13(2)24-11-15/h9-10,12-15H,3-8,11H2,1-2H3
InChIKeySFOMCTVHEVGWQC-UHFFFAOYSA-N
XLogP5.76
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.41
LogP ≤ 55.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 2-methyl-5-[5,5,6,6-tetrafluoro-4-(4-methylcyclohexyl)cyclohexa-1,3-dien-1-yl]oxane?
The IUPAC name of 2-methyl-5-[5,5,6,6-tetrafluoro-4-(4-methylcyclohexyl)cyclohexa-1,3-dien-1-yl]oxane (CID 144809556) is 2-methyl-5-[5,5,6,6-tetrafluoro-4-(4-methylcyclohexyl)cyclohexa-1,3-dien-1-yl]oxane.
What is the SMILES notation for 2-methyl-5-[5,5,6,6-tetrafluoro-4-(4-methylcyclohexyl)cyclohexa-1,3-dien-1-yl]oxane?
The canonical SMILES for 2-methyl-5-[5,5,6,6-tetrafluoro-4-(4-methylcyclohexyl)cyclohexa-1,3-dien-1-yl]oxane is CC1CCC(C2=CC=C(C3CCC(C)OC3)C(F)(F)C2(F)F)CC1.
What is the InChIKey of 2-methyl-5-[5,5,6,6-tetrafluoro-4-(4-methylcyclohexyl)cyclohexa-1,3-dien-1-yl]oxane?
The InChIKey is SFOMCTVHEVGWQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26F4O/c1-12-3-6-14(7-4-12)16-9-10-17(19(22,23)18(16,20)21)15-8-5-13(2)24-11-15/h9-10,12-15H,3-8,11H2,1-2H3.
What are the key properties of 2-methyl-5-[5,5,6,6-tetrafluoro-4-(4-methylcyclohexyl)cyclohexa-1,3-dien-1-yl]oxane?
2-methyl-5-[5,5,6,6-tetrafluoro-4-(4-methylcyclohexyl)cyclohexa-1,3-dien-1-yl]oxane has a molecular weight of 346.41 g/mol, XLogP of 5.76, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-[5,5,6,6-tetrafluoro-4-(4-methylcyclohexyl)cyclohexa-1,3-dien-1-yl]oxane is sourced from PubChem (CID 144809556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).