1-[2,2-bis(fluoromethyl)-6-(1,1,2,2,2-pentafluoroethyl)chromen-4-yl]piperidin-2-one

C18H16F7NO2 — CID 15841008

IUPAC1-[2,2-bis(fluoromethyl)-6-(1,1,2,2,2-pentafluoroethyl)chromen-4-yl]piperidin-2-one
SMILESO=C1CCCCN1C1=CC(CF)(CF)Oc2ccc(C(F)(F)C(F)(F)F)cc21
InChIInChI=1S/C18H16F7NO2/c19-9-16(10-20)8-13(26-6-2-1-3-15(26)27)12-7-11(4-5-14(12)28-16)17(21,22)18(23,24)25/h4-5,7-8H,1-3,6,9-10H2
InChIKeyNWFGTFPDNVONAU-UHFFFAOYSA-N
MW411.32 g/mol
LogP4.76
Rot. Bonds4

About 1-[2,2-bis(fluoromethyl)-6-(1,1,2,2,2-pentafluoroethyl)chromen-4-yl]piperidin-2-one

1-[2,2-bis(fluoromethyl)-6-(1,1,2,2,2-pentafluoroethyl)chromen-4-yl]piperidin-2-one (PubChem CID 15841008) has the molecular formula C18H16F7NO2 and a molecular weight of 411.32 g/mol. Its IUPAC name is 1-[2,2-bis(fluoromethyl)-6-(1,1,2,2,2-pentafluoroethyl)chromen-4-yl]piperidin-2-one.

Molecular Properties

Compound Name1-[2,2-bis(fluoromethyl)-6-(1,1,2,2,2-pentafluoroethyl)chromen-4-yl]piperidin-2-one
PubChem CID15841008
Molecular FormulaC18H16F7NO2
Molecular Weight411.32 g/mol
Exact Mass411.11
IUPAC Name1-[2,2-bis(fluoromethyl)-6-(1,1,2,2,2-pentafluoroethyl)chromen-4-yl]piperidin-2-one
SMILESO=C1CCCCN1C1=CC(CF)(CF)Oc2ccc(C(F)(F)C(F)(F)F)cc21
InChIInChI=1S/C18H16F7NO2/c19-9-16(10-20)8-13(26-6-2-1-3-15(26)27)12-7-11(4-5-14(12)28-16)17(21,22)18(23,24)25/h4-5,7-8H,1-3,6,9-10H2
InChIKeyNWFGTFPDNVONAU-UHFFFAOYSA-N
XLogP4.76
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.32
LogP ≤ 54.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2,2-bis(fluoromethyl)-6-(1,1,2,2,2-pentafluoroethyl)chromen-4-yl]piperidin-2-one?
The IUPAC name of 1-[2,2-bis(fluoromethyl)-6-(1,1,2,2,2-pentafluoroethyl)chromen-4-yl]piperidin-2-one (CID 15841008) is 1-[2,2-bis(fluoromethyl)-6-(1,1,2,2,2-pentafluoroethyl)chromen-4-yl]piperidin-2-one.
What is the SMILES notation for 1-[2,2-bis(fluoromethyl)-6-(1,1,2,2,2-pentafluoroethyl)chromen-4-yl]piperidin-2-one?
The canonical SMILES for 1-[2,2-bis(fluoromethyl)-6-(1,1,2,2,2-pentafluoroethyl)chromen-4-yl]piperidin-2-one is O=C1CCCCN1C1=CC(CF)(CF)Oc2ccc(C(F)(F)C(F)(F)F)cc21.
What is the InChIKey of 1-[2,2-bis(fluoromethyl)-6-(1,1,2,2,2-pentafluoroethyl)chromen-4-yl]piperidin-2-one?
The InChIKey is NWFGTFPDNVONAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F7NO2/c19-9-16(10-20)8-13(26-6-2-1-3-15(26)27)12-7-11(4-5-14(12)28-16)17(21,22)18(23,24)25/h4-5,7-8H,1-3,6,9-10H2.
What are the key properties of 1-[2,2-bis(fluoromethyl)-6-(1,1,2,2,2-pentafluoroethyl)chromen-4-yl]piperidin-2-one?
1-[2,2-bis(fluoromethyl)-6-(1,1,2,2,2-pentafluoroethyl)chromen-4-yl]piperidin-2-one has a molecular weight of 411.32 g/mol, XLogP of 4.76, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2,2-bis(fluoromethyl)-6-(1,1,2,2,2-pentafluoroethyl)chromen-4-yl]piperidin-2-one is sourced from PubChem (CID 15841008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).