1-(2-ethylpiperidin-1-yl)-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononan-1-one

C16H14F17NO — CID 4120910

IUPAC1-(2-ethylpiperidin-1-yl)-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononan-1-one
SMILESCCC1CCCCN1C(=O)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/C16H14F17NO/c1-2-7-5-3-4-6-34(7)8(35)9(17,18)10(19,20)11(21,22)12(23,24)13(25,26)14(27,28)15(29,30)16(31,32)33/h7H,2-6H2,1H3
InChIKeyKVANLMBVAFFTDX-UHFFFAOYSA-N
MW559.26 g/mol
LogP6.79
Rot. Bonds8

About 1-(2-ethylpiperidin-1-yl)-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononan-1-one

1-(2-ethylpiperidin-1-yl)-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononan-1-one (PubChem CID 4120910) has the molecular formula C16H14F17NO and a molecular weight of 559.26 g/mol. Its IUPAC name is 1-(2-ethylpiperidin-1-yl)-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononan-1-one.

Molecular Properties

Compound Name1-(2-ethylpiperidin-1-yl)-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononan-1-one
PubChem CID4120910
Molecular FormulaC16H14F17NO
Molecular Weight559.26 g/mol
Exact Mass559.08
IUPAC Name1-(2-ethylpiperidin-1-yl)-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononan-1-one
SMILESCCC1CCCCN1C(=O)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/C16H14F17NO/c1-2-7-5-3-4-6-34(7)8(35)9(17,18)10(19,20)11(21,22)12(23,24)13(25,26)14(27,28)15(29,30)16(31,32)33/h7H,2-6H2,1H3
InChIKeyKVANLMBVAFFTDX-UHFFFAOYSA-N
XLogP6.79
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.26
LogP ≤ 56.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

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CID 114329119
3-amino-1-(2-ethylazepan-1-yl)-2,2-dimethylpropan-1-one
CID 104689401
tert-butyl (2R)-2-ethylpiperidine-1-carboxylate
CID 45095102
1-(2-ethylazepan-1-yl)ethanone
CID 115642380
1-[(2R)-2-ethylpiperidin-1-yl]propan-1-one
CID 40538705
2-[(2-ethylpiperidine-1-carbonyl)amino]-3,3,3-trifluoro-2-methylpropanoic acid
CID 79801729
cyclohexyl-[(2R)-2-ethylpiperidin-1-yl]methanone
CID 798108
1-(2-butylpiperidin-1-yl)-2,2,2-trifluoroethanone
CID 162620815
2-chloro-1-[(2R)-2-ethylpiperidin-1-yl]ethanone
CID 7628883
[1-(2-ethylpiperidine-1-carbonyl)cyclopropyl]-(2-ethylpiperidin-1-yl)methanone
CID 108980012
1-(2-ethylpiperidin-1-yl)-2-methylsulfanylethanone
CID 42891834
4-[3-(2-ethylpiperidin-1-yl)-2,2-dimethyl-3-oxopropanoyl]piperazine-1-carbaldehyde
CID 108961070

Frequently Asked Questions

What is the IUPAC name of 1-(2-ethylpiperidin-1-yl)-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononan-1-one?
The IUPAC name of 1-(2-ethylpiperidin-1-yl)-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononan-1-one (CID 4120910) is 1-(2-ethylpiperidin-1-yl)-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononan-1-one.
What is the SMILES notation for 1-(2-ethylpiperidin-1-yl)-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononan-1-one?
The canonical SMILES for 1-(2-ethylpiperidin-1-yl)-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononan-1-one is CCC1CCCCN1C(=O)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 1-(2-ethylpiperidin-1-yl)-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononan-1-one?
The InChIKey is KVANLMBVAFFTDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14F17NO/c1-2-7-5-3-4-6-34(7)8(35)9(17,18)10(19,20)11(21,22)12(23,24)13(25,26)14(27,28)15(29,30)16(31,32)33/h7H,2-6H2,1H3.
What are the key properties of 1-(2-ethylpiperidin-1-yl)-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononan-1-one?
1-(2-ethylpiperidin-1-yl)-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononan-1-one has a molecular weight of 559.26 g/mol, XLogP of 6.79, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-ethylpiperidin-1-yl)-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononan-1-one is sourced from PubChem (CID 4120910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).