1-[(3S,4R)-2,2-bis(fluoromethyl)-3-hydroxy-6-(1,1,2,2,2-pentafluoroethyl)-3,4-dihydrochromen-4-yl]piperidin-2-one

C18H18F7NO3 — CID 15841009

IUPAC1-[(3S,4R)-2,2-bis(fluoromethyl)-3-hydroxy-6-(1,1,2,2,2-pentafluoroethyl)-3,4-dihydrochromen-4-yl]piperidin-2-one
SMILESO=C1CCCCN1[C@@H]1c2cc(C(F)(F)C(F)(F)F)ccc2OC(CF)(CF)[C@H]1O
InChIInChI=1S/C18H18F7NO3/c19-8-16(9-20)15(28)14(26-6-2-1-3-13(26)27)11-7-10(4-5-12(11)29-16)17(21,22)18(23,24)25/h4-5,7,14-15,28H,1-3,6,8-9H2/t14-,15+/m1/s1
InChIKeyGKCPVCZDMDXQPD-CABCVRRESA-N
MW429.33 g/mol
LogP3.83
Rot. Bonds4

About 1-[(3S,4R)-2,2-bis(fluoromethyl)-3-hydroxy-6-(1,1,2,2,2-pentafluoroethyl)-3,4-dihydrochromen-4-yl]piperidin-2-one

1-[(3S,4R)-2,2-bis(fluoromethyl)-3-hydroxy-6-(1,1,2,2,2-pentafluoroethyl)-3,4-dihydrochromen-4-yl]piperidin-2-one (PubChem CID 15841009) has the molecular formula C18H18F7NO3 and a molecular weight of 429.33 g/mol. Its IUPAC name is 1-[(3S,4R)-2,2-bis(fluoromethyl)-3-hydroxy-6-(1,1,2,2,2-pentafluoroethyl)-3,4-dihydrochromen-4-yl]piperidin-2-one.

Molecular Properties

Compound Name1-[(3S,4R)-2,2-bis(fluoromethyl)-3-hydroxy-6-(1,1,2,2,2-pentafluoroethyl)-3,4-dihydrochromen-4-yl]piperidin-2-one
PubChem CID15841009
Molecular FormulaC18H18F7NO3
Molecular Weight429.33 g/mol
Exact Mass429.12
IUPAC Name1-[(3S,4R)-2,2-bis(fluoromethyl)-3-hydroxy-6-(1,1,2,2,2-pentafluoroethyl)-3,4-dihydrochromen-4-yl]piperidin-2-one
SMILESO=C1CCCCN1[C@@H]1c2cc(C(F)(F)C(F)(F)F)ccc2OC(CF)(CF)[C@H]1O
InChIInChI=1S/C18H18F7NO3/c19-8-16(9-20)15(28)14(26-6-2-1-3-13(26)27)11-7-10(4-5-12(11)29-16)17(21,22)18(23,24)25/h4-5,7,14-15,28H,1-3,6,8-9H2/t14-,15+/m1/s1
InChIKeyGKCPVCZDMDXQPD-CABCVRRESA-N
XLogP3.83
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.33
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-[(3S,4R)-2,2-bis(fluoromethyl)-3-hydroxy-6-(1,1,2,2,2-pentafluoroethyl)-3,4-dihydrochromen-4-yl]piperidin-2-one?
The IUPAC name of 1-[(3S,4R)-2,2-bis(fluoromethyl)-3-hydroxy-6-(1,1,2,2,2-pentafluoroethyl)-3,4-dihydrochromen-4-yl]piperidin-2-one (CID 15841009) is 1-[(3S,4R)-2,2-bis(fluoromethyl)-3-hydroxy-6-(1,1,2,2,2-pentafluoroethyl)-3,4-dihydrochromen-4-yl]piperidin-2-one.
What is the SMILES notation for 1-[(3S,4R)-2,2-bis(fluoromethyl)-3-hydroxy-6-(1,1,2,2,2-pentafluoroethyl)-3,4-dihydrochromen-4-yl]piperidin-2-one?
The canonical SMILES for 1-[(3S,4R)-2,2-bis(fluoromethyl)-3-hydroxy-6-(1,1,2,2,2-pentafluoroethyl)-3,4-dihydrochromen-4-yl]piperidin-2-one is O=C1CCCCN1[C@@H]1c2cc(C(F)(F)C(F)(F)F)ccc2OC(CF)(CF)[C@H]1O.
What is the InChIKey of 1-[(3S,4R)-2,2-bis(fluoromethyl)-3-hydroxy-6-(1,1,2,2,2-pentafluoroethyl)-3,4-dihydrochromen-4-yl]piperidin-2-one?
The InChIKey is GKCPVCZDMDXQPD-CABCVRRESA-N. The full InChI is InChI=1S/C18H18F7NO3/c19-8-16(9-20)15(28)14(26-6-2-1-3-13(26)27)11-7-10(4-5-12(11)29-16)17(21,22)18(23,24)25/h4-5,7,14-15,28H,1-3,6,8-9H2/t14-,15+/m1/s1.
What are the key properties of 1-[(3S,4R)-2,2-bis(fluoromethyl)-3-hydroxy-6-(1,1,2,2,2-pentafluoroethyl)-3,4-dihydrochromen-4-yl]piperidin-2-one?
1-[(3S,4R)-2,2-bis(fluoromethyl)-3-hydroxy-6-(1,1,2,2,2-pentafluoroethyl)-3,4-dihydrochromen-4-yl]piperidin-2-one has a molecular weight of 429.33 g/mol, XLogP of 3.83, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S,4R)-2,2-bis(fluoromethyl)-3-hydroxy-6-(1,1,2,2,2-pentafluoroethyl)-3,4-dihydrochromen-4-yl]piperidin-2-one is sourced from PubChem (CID 15841009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).