2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-henicosafluorodecyl)cyclohexan-1-one

C16H9F21O — CID 14914260

IUPAC2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-henicosafluorodecyl)cyclohexan-1-one
SMILESO=C1CCCCC1C(F)(F)C(F)(F)C(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/C16H9F21O/c17-7(18,5-3-1-2-4-6(5)38)8(19,20)9(21,22)10(23,24)11(25,26)12(27,28)13(29,30)14(31,32)15(33,34)16(35,36)37/h5H,1-4H2
InChIKeyYDMZZWPLHDCSJH-UHFFFAOYSA-N
MW616.20 g/mol
LogP8.03
Rot. Bonds9

About 2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-henicosafluorodecyl)cyclohexan-1-one

2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-henicosafluorodecyl)cyclohexan-1-one (PubChem CID 14914260) has the molecular formula C16H9F21O and a molecular weight of 616.20 g/mol. Its IUPAC name is 2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-henicosafluorodecyl)cyclohexan-1-one.

Molecular Properties

Compound Name2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-henicosafluorodecyl)cyclohexan-1-one
PubChem CID14914260
Molecular FormulaC16H9F21O
Molecular Weight616.20 g/mol
Exact Mass616.03
IUPAC Name2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-henicosafluorodecyl)cyclohexan-1-one
SMILESO=C1CCCCC1C(F)(F)C(F)(F)C(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/C16H9F21O/c17-7(18,5-3-1-2-4-6(5)38)8(19,20)9(21,22)10(23,24)11(25,26)12(27,28)13(29,30)14(31,32)15(33,34)16(35,36)37/h5H,1-4H2
InChIKeyYDMZZWPLHDCSJH-UHFFFAOYSA-N
XLogP8.03
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.20
LogP ≤ 58.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-henicosafluorodecyl)cyclohexan-1-one with MolForge

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Related Compounds

(2S)-2-(trifluoromethyl)cyclohexan-1-one
CID 7021848
2,2-difluoro-2-(2-oxocyclohexyl)acetic acid
CID 84719815
3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl 2-oxocyclohexane-1-carboxylate
CID 101406587
2-[(2R)-2-hydroxy-3-oxobutan-2-yl]cyclohexan-1-one
CID 14936116
1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate;methyl-(2-oxocyclohexyl)-propylsulfanium
CID 18681431
1-iodo-2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptyl)cyclooctane
CID 153324225
1-(cyclohexen-1-yl)pyrrolidine;2-(trifluoromethyl)cyclohexan-1-one
CID 158819532
(2S)-2-(2,2,2-trifluoroacetyl)cycloheptan-1-one
CID 98060988
1,1,1,3,3,4,4,4-octafluoro-2-(2-oxocyclohexyl)oxycarbonylbutane-2-sulfonic acid
CID 89007044
4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)oxane-2,6-dione
CID 11466742
2-(2,3,3-trimethylbutan-2-yl)cyclopentan-1-one
CID 23559828
2-phosphanylcyclohexan-1-one;trifluoromethanesulfonic acid
CID 162622821

Frequently Asked Questions

What is the IUPAC name of 2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-henicosafluorodecyl)cyclohexan-1-one?
The IUPAC name of 2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-henicosafluorodecyl)cyclohexan-1-one (CID 14914260) is 2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-henicosafluorodecyl)cyclohexan-1-one.
What is the SMILES notation for 2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-henicosafluorodecyl)cyclohexan-1-one?
The canonical SMILES for 2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-henicosafluorodecyl)cyclohexan-1-one is O=C1CCCCC1C(F)(F)C(F)(F)C(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 2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-henicosafluorodecyl)cyclohexan-1-one?
The InChIKey is YDMZZWPLHDCSJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9F21O/c17-7(18,5-3-1-2-4-6(5)38)8(19,20)9(21,22)10(23,24)11(25,26)12(27,28)13(29,30)14(31,32)15(33,34)16(35,36)37/h5H,1-4H2.
What are the key properties of 2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-henicosafluorodecyl)cyclohexan-1-one?
2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-henicosafluorodecyl)cyclohexan-1-one has a molecular weight of 616.20 g/mol, XLogP of 8.03, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-henicosafluorodecyl)cyclohexan-1-one is sourced from PubChem (CID 14914260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).