2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluoro-1-[4-[4-[2-(4-methylcyclohexyl)ethyl]cyclohexyl]phenyl]octan-1-one

C29H31F15O — CID 18650515

IUPAC2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluoro-1-[4-[4-[2-(4-methylcyclohexyl)ethyl]cyclohexyl]phenyl]octan-1-one
SMILESCC1CCC(CCC2CCC(c3ccc(C(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc3)CC2)CC1
InChIInChI=1S/C29H31F15O/c1-16-2-4-17(5-3-16)6-7-18-8-10-19(11-9-18)20-12-14-21(15-13-20)22(45)23(30,31)24(32,33)25(34,35)26(36,37)27(38,39)28(40,41)29(42,43)44/h12-19H,2-11H2,1H3
InChIKeyDYSUORKOHFOXNF-UHFFFAOYSA-N
MW680.54 g/mol
LogP11.12
Rot. Bonds11

About 2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluoro-1-[4-[4-[2-(4-methylcyclohexyl)ethyl]cyclohexyl]phenyl]octan-1-one

2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluoro-1-[4-[4-[2-(4-methylcyclohexyl)ethyl]cyclohexyl]phenyl]octan-1-one (PubChem CID 18650515) has the molecular formula C29H31F15O and a molecular weight of 680.54 g/mol. Its IUPAC name is 2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluoro-1-[4-[4-[2-(4-methylcyclohexyl)ethyl]cyclohexyl]phenyl]octan-1-one.

Molecular Properties

Compound Name2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluoro-1-[4-[4-[2-(4-methylcyclohexyl)ethyl]cyclohexyl]phenyl]octan-1-one
PubChem CID18650515
Molecular FormulaC29H31F15O
Molecular Weight680.54 g/mol
Exact Mass680.21
IUPAC Name2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluoro-1-[4-[4-[2-(4-methylcyclohexyl)ethyl]cyclohexyl]phenyl]octan-1-one
SMILESCC1CCC(CCC2CCC(c3ccc(C(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc3)CC2)CC1
InChIInChI=1S/C29H31F15O/c1-16-2-4-17(5-3-16)6-7-18-8-10-19(11-9-18)20-12-14-21(15-13-20)22(45)23(30,31)24(32,33)25(34,35)26(36,37)27(38,39)28(40,41)29(42,43)44/h12-19H,2-11H2,1H3
InChIKeyDYSUORKOHFOXNF-UHFFFAOYSA-N
XLogP11.12
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500680.54
LogP ≤ 511.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluoro-1-[4-[4-[2-(4-methylcyclohexyl)ethyl]cyclohexyl]phenyl]octan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluoro-1-[4-[4-[2-(4-methylcyclohexyl)ethyl]cyclohexyl]phenyl]octan-1-one?
The IUPAC name of 2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluoro-1-[4-[4-[2-(4-methylcyclohexyl)ethyl]cyclohexyl]phenyl]octan-1-one (CID 18650515) is 2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluoro-1-[4-[4-[2-(4-methylcyclohexyl)ethyl]cyclohexyl]phenyl]octan-1-one.
What is the SMILES notation for 2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluoro-1-[4-[4-[2-(4-methylcyclohexyl)ethyl]cyclohexyl]phenyl]octan-1-one?
The canonical SMILES for 2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluoro-1-[4-[4-[2-(4-methylcyclohexyl)ethyl]cyclohexyl]phenyl]octan-1-one is CC1CCC(CCC2CCC(c3ccc(C(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc3)CC2)CC1.
What is the InChIKey of 2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluoro-1-[4-[4-[2-(4-methylcyclohexyl)ethyl]cyclohexyl]phenyl]octan-1-one?
The InChIKey is DYSUORKOHFOXNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31F15O/c1-16-2-4-17(5-3-16)6-7-18-8-10-19(11-9-18)20-12-14-21(15-13-20)22(45)23(30,31)24(32,33)25(34,35)26(36,37)27(38,39)28(40,41)29(42,43)44/h12-19H,2-11H2,1H3.
What are the key properties of 2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluoro-1-[4-[4-[2-(4-methylcyclohexyl)ethyl]cyclohexyl]phenyl]octan-1-one?
2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluoro-1-[4-[4-[2-(4-methylcyclohexyl)ethyl]cyclohexyl]phenyl]octan-1-one has a molecular weight of 680.54 g/mol, XLogP of 11.12, 11 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluoro-1-[4-[4-[2-(4-methylcyclohexyl)ethyl]cyclohexyl]phenyl]octan-1-one is sourced from PubChem (CID 18650515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).