3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl 3-pyridin-3-ylpropanoate

C18H12F17NO2 — CID 102125531

IUPAC3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl 3-pyridin-3-ylpropanoate
SMILESO=C(CCc1cccnc1)OCCC(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/C18H12F17NO2/c19-11(20,5-7-38-10(37)4-3-9-2-1-6-36-8-9)12(21,22)13(23,24)14(25,26)15(27,28)16(29,30)17(31,32)18(33,34)35/h1-2,6,8H,3-5,7H2
InChIKeyRLDZRMWWXBJJBS-UHFFFAOYSA-N
MW597.27 g/mol
LogP6.96
Rot. Bonds12

About 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl 3-pyridin-3-ylpropanoate

3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl 3-pyridin-3-ylpropanoate (PubChem CID 102125531) has the molecular formula C18H12F17NO2 and a molecular weight of 597.27 g/mol. Its IUPAC name is 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl 3-pyridin-3-ylpropanoate.

Molecular Properties

Compound Name3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl 3-pyridin-3-ylpropanoate
PubChem CID102125531
Molecular FormulaC18H12F17NO2
Molecular Weight597.27 g/mol
Exact Mass597.06
IUPAC Name3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl 3-pyridin-3-ylpropanoate
SMILESO=C(CCc1cccnc1)OCCC(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/C18H12F17NO2/c19-11(20,5-7-38-10(37)4-3-9-2-1-6-36-8-9)12(21,22)13(23,24)14(25,26)15(27,28)16(29,30)17(31,32)18(33,34)35/h1-2,6,8H,3-5,7H2
InChIKeyRLDZRMWWXBJJBS-UHFFFAOYSA-N
XLogP6.96
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.27
LogP ≤ 56.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1,1,1-trifluoro-4-pyridin-3-ylbutan-2-one
CID 129453005
(111C)methyl 3-pyridin-3-ylpropanoate
CID 11816043
3-pyridin-3-ylpropyl 3-[4-(difluoromethoxy)phenyl]propanoate
CID 78848148
ethyl 3-pyridin-3-ylpropanoate;hydrazine;3-pyridin-3-ylpropanehydrazide
CID 159498879
3-pyridin-3-ylpropyl 3-cyclopentylpropanoate
CID 78842165
1-amino-4-pyridin-3-ylbutan-2-one
CID 82414894
3-pyridin-3-ylpropanoic acid;hydrochloride
CID 66648902
(2,3,5,6-tetrafluorophenyl) 3-pyridin-3-ylpropanoate
CID 166148966
1-O-(3,3,4,4,5,5,6,6,6-nonafluorohexyl) 4-O-(2-phenylethyl) 2-(trioxidanylsulfanyl)butanedioate
CID 20783128
3-pyridin-3-ylpropyl 2-(2-methoxyethoxy)acetate
CID 78831559
3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl N-aminocarbamate
CID 177125212
2-oxo-4-pyridin-3-ylbutanoic acid
CID 12014964

Frequently Asked Questions

What is the IUPAC name of 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl 3-pyridin-3-ylpropanoate?
The IUPAC name of 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl 3-pyridin-3-ylpropanoate (CID 102125531) is 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl 3-pyridin-3-ylpropanoate.
What is the SMILES notation for 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl 3-pyridin-3-ylpropanoate?
The canonical SMILES for 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl 3-pyridin-3-ylpropanoate is O=C(CCc1cccnc1)OCCC(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 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl 3-pyridin-3-ylpropanoate?
The InChIKey is RLDZRMWWXBJJBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12F17NO2/c19-11(20,5-7-38-10(37)4-3-9-2-1-6-36-8-9)12(21,22)13(23,24)14(25,26)15(27,28)16(29,30)17(31,32)18(33,34)35/h1-2,6,8H,3-5,7H2.
What are the key properties of 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl 3-pyridin-3-ylpropanoate?
3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl 3-pyridin-3-ylpropanoate has a molecular weight of 597.27 g/mol, XLogP of 6.96, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl 3-pyridin-3-ylpropanoate is sourced from PubChem (CID 102125531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).