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

C17H14F7NO2 — CID 10046336

IUPAC1-[2,2-bis(fluoromethyl)-6-(1,1,2,2,2-pentafluoroethyl)chromen-4-yl]pyrrolidin-2-one
SMILESO=C1CCCN1C1=CC(CF)(CF)Oc2ccc(C(F)(F)C(F)(F)F)cc21
InChIInChI=1S/C17H14F7NO2/c18-8-15(9-19)7-12(25-5-1-2-14(25)26)11-6-10(3-4-13(11)27-15)16(20,21)17(22,23)24/h3-4,6-7H,1-2,5,8-9H2
InChIKeyADSXEVNFXCBGJC-UHFFFAOYSA-N
MW397.29 g/mol
LogP4.37
Rot. Bonds4

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

1-[2,2-bis(fluoromethyl)-6-(1,1,2,2,2-pentafluoroethyl)chromen-4-yl]pyrrolidin-2-one (PubChem CID 10046336) has the molecular formula C17H14F7NO2 and a molecular weight of 397.29 g/mol. Its IUPAC name is 1-[2,2-bis(fluoromethyl)-6-(1,1,2,2,2-pentafluoroethyl)chromen-4-yl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[2,2-bis(fluoromethyl)-6-(1,1,2,2,2-pentafluoroethyl)chromen-4-yl]pyrrolidin-2-one
PubChem CID10046336
Molecular FormulaC17H14F7NO2
Molecular Weight397.29 g/mol
Exact Mass397.09
IUPAC Name1-[2,2-bis(fluoromethyl)-6-(1,1,2,2,2-pentafluoroethyl)chromen-4-yl]pyrrolidin-2-one
SMILESO=C1CCCN1C1=CC(CF)(CF)Oc2ccc(C(F)(F)C(F)(F)F)cc21
InChIInChI=1S/C17H14F7NO2/c18-8-15(9-19)7-12(25-5-1-2-14(25)26)11-6-10(3-4-13(11)27-15)16(20,21)17(22,23)24/h3-4,6-7H,1-2,5,8-9H2
InChIKeyADSXEVNFXCBGJC-UHFFFAOYSA-N
XLogP4.37
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.29
LogP ≤ 54.37
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]pyrrolidin-2-one?
The IUPAC name of 1-[2,2-bis(fluoromethyl)-6-(1,1,2,2,2-pentafluoroethyl)chromen-4-yl]pyrrolidin-2-one (CID 10046336) is 1-[2,2-bis(fluoromethyl)-6-(1,1,2,2,2-pentafluoroethyl)chromen-4-yl]pyrrolidin-2-one.
What is the SMILES notation for 1-[2,2-bis(fluoromethyl)-6-(1,1,2,2,2-pentafluoroethyl)chromen-4-yl]pyrrolidin-2-one?
The canonical SMILES for 1-[2,2-bis(fluoromethyl)-6-(1,1,2,2,2-pentafluoroethyl)chromen-4-yl]pyrrolidin-2-one is O=C1CCCN1C1=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]pyrrolidin-2-one?
The InChIKey is ADSXEVNFXCBGJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14F7NO2/c18-8-15(9-19)7-12(25-5-1-2-14(25)26)11-6-10(3-4-13(11)27-15)16(20,21)17(22,23)24/h3-4,6-7H,1-2,5,8-9H2.
What are the key properties of 1-[2,2-bis(fluoromethyl)-6-(1,1,2,2,2-pentafluoroethyl)chromen-4-yl]pyrrolidin-2-one?
1-[2,2-bis(fluoromethyl)-6-(1,1,2,2,2-pentafluoroethyl)chromen-4-yl]pyrrolidin-2-one has a molecular weight of 397.29 g/mol, XLogP of 4.37, 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]pyrrolidin-2-one is sourced from PubChem (CID 10046336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).