3,3,4,4,5,6,7,8-octafluoro-2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptyl)-2-(1,1,2,2,2-pentafluoroethyl)naphthalen-1-one

C19F28O — CID 175771436

IUPAC3,3,4,4,5,6,7,8-octafluoro-2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptyl)-2-(1,1,2,2,2-pentafluoroethyl)naphthalen-1-one
SMILESO=C1c2c(F)c(F)c(F)c(F)c2C(F)(F)C(F)(F)C1(C(F)(F)C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C19F28O/c20-3-1-2(4(21)6(23)5(3)22)9(24,25)10(26,27)8(7(1)48,12(30,31)18(42,43)44)11(28,29)13(32,33)14(34,35)15(36,37)16(38,39)17(40,41)19(45,46)47
InChIKeyWMVNJJSTIBKKFI-UHFFFAOYSA-N
MW776.15 g/mol
LogP9.72
Rot. Bonds7

About 3,3,4,4,5,6,7,8-octafluoro-2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptyl)-2-(1,1,2,2,2-pentafluoroethyl)naphthalen-1-one

3,3,4,4,5,6,7,8-octafluoro-2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptyl)-2-(1,1,2,2,2-pentafluoroethyl)naphthalen-1-one (PubChem CID 175771436) has the molecular formula C19F28O and a molecular weight of 776.15 g/mol. Its IUPAC name is 3,3,4,4,5,6,7,8-octafluoro-2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptyl)-2-(1,1,2,2,2-pentafluoroethyl)naphthalen-1-one.

Molecular Properties

Compound Name3,3,4,4,5,6,7,8-octafluoro-2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptyl)-2-(1,1,2,2,2-pentafluoroethyl)naphthalen-1-one
PubChem CID175771436
Molecular FormulaC19F28O
Molecular Weight776.15 g/mol
Exact Mass775.95
IUPAC Name3,3,4,4,5,6,7,8-octafluoro-2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptyl)-2-(1,1,2,2,2-pentafluoroethyl)naphthalen-1-one
SMILESO=C1c2c(F)c(F)c(F)c(F)c2C(F)(F)C(F)(F)C1(C(F)(F)C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C19F28O/c20-3-1-2(4(21)6(23)5(3)22)9(24,25)10(26,27)8(7(1)48,12(30,31)18(42,43)44)11(28,29)13(32,33)14(34,35)15(36,37)16(38,39)17(40,41)19(45,46)47
InChIKeyWMVNJJSTIBKKFI-UHFFFAOYSA-N
XLogP9.72
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500776.15
LogP ≤ 59.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Analyze 3,3,4,4,5,6,7,8-octafluoro-2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptyl)-2-(1,1,2,2,2-pentafluoroethyl)naphthalen-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3,3,4,4,5,6,7,8-octafluoro-2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptyl)-2-(1,1,2,2,2-pentafluoroethyl)naphthalen-1-one?
The IUPAC name of 3,3,4,4,5,6,7,8-octafluoro-2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptyl)-2-(1,1,2,2,2-pentafluoroethyl)naphthalen-1-one (CID 175771436) is 3,3,4,4,5,6,7,8-octafluoro-2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptyl)-2-(1,1,2,2,2-pentafluoroethyl)naphthalen-1-one.
What is the SMILES notation for 3,3,4,4,5,6,7,8-octafluoro-2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptyl)-2-(1,1,2,2,2-pentafluoroethyl)naphthalen-1-one?
The canonical SMILES for 3,3,4,4,5,6,7,8-octafluoro-2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptyl)-2-(1,1,2,2,2-pentafluoroethyl)naphthalen-1-one is O=C1c2c(F)c(F)c(F)c(F)c2C(F)(F)C(F)(F)C1(C(F)(F)C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 3,3,4,4,5,6,7,8-octafluoro-2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptyl)-2-(1,1,2,2,2-pentafluoroethyl)naphthalen-1-one?
The InChIKey is WMVNJJSTIBKKFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19F28O/c20-3-1-2(4(21)6(23)5(3)22)9(24,25)10(26,27)8(7(1)48,12(30,31)18(42,43)44)11(28,29)13(32,33)14(34,35)15(36,37)16(38,39)17(40,41)19(45,46)47.
What are the key properties of 3,3,4,4,5,6,7,8-octafluoro-2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptyl)-2-(1,1,2,2,2-pentafluoroethyl)naphthalen-1-one?
3,3,4,4,5,6,7,8-octafluoro-2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptyl)-2-(1,1,2,2,2-pentafluoroethyl)naphthalen-1-one has a molecular weight of 776.15 g/mol, XLogP of 9.72, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,4,4,5,6,7,8-octafluoro-2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptyl)-2-(1,1,2,2,2-pentafluoroethyl)naphthalen-1-one is sourced from PubChem (CID 175771436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).