2-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-oxo-3-propan-2-ylpyrrolidin-3-yl]acetaldehyde

C18H19F6NO2 — CID 57473821

IUPAC2-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-oxo-3-propan-2-ylpyrrolidin-3-yl]acetaldehyde
SMILESCC(C)C1(CC=O)CCN(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C1=O
InChIInChI=1S/C18H19F6NO2/c1-11(2)16(4-6-26)3-5-25(15(16)27)10-12-7-13(17(19,20)21)9-14(8-12)18(22,23)24/h6-9,11H,3-5,10H2,1-2H3
InChIKeyKYLUKNCHIMZOHS-UHFFFAOYSA-N
MW395.34 g/mol
LogP4.69
Rot. Bonds5

About 2-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-oxo-3-propan-2-ylpyrrolidin-3-yl]acetaldehyde

2-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-oxo-3-propan-2-ylpyrrolidin-3-yl]acetaldehyde (PubChem CID 57473821) has the molecular formula C18H19F6NO2 and a molecular weight of 395.34 g/mol. Its IUPAC name is 2-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-oxo-3-propan-2-ylpyrrolidin-3-yl]acetaldehyde.

Molecular Properties

Compound Name2-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-oxo-3-propan-2-ylpyrrolidin-3-yl]acetaldehyde
PubChem CID57473821
Molecular FormulaC18H19F6NO2
Molecular Weight395.34 g/mol
Exact Mass395.13
IUPAC Name2-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-oxo-3-propan-2-ylpyrrolidin-3-yl]acetaldehyde
SMILESCC(C)C1(CC=O)CCN(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C1=O
InChIInChI=1S/C18H19F6NO2/c1-11(2)16(4-6-26)3-5-25(15(16)27)10-12-7-13(17(19,20)21)9-14(8-12)18(22,23)24/h6-9,11H,3-5,10H2,1-2H3
InChIKeyKYLUKNCHIMZOHS-UHFFFAOYSA-N
XLogP4.69
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.34
LogP ≤ 54.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-oxo-3-propan-2-ylpyrrolidin-3-yl]acetaldehyde?
The IUPAC name of 2-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-oxo-3-propan-2-ylpyrrolidin-3-yl]acetaldehyde (CID 57473821) is 2-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-oxo-3-propan-2-ylpyrrolidin-3-yl]acetaldehyde.
What is the SMILES notation for 2-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-oxo-3-propan-2-ylpyrrolidin-3-yl]acetaldehyde?
The canonical SMILES for 2-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-oxo-3-propan-2-ylpyrrolidin-3-yl]acetaldehyde is CC(C)C1(CC=O)CCN(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C1=O.
What is the InChIKey of 2-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-oxo-3-propan-2-ylpyrrolidin-3-yl]acetaldehyde?
The InChIKey is KYLUKNCHIMZOHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19F6NO2/c1-11(2)16(4-6-26)3-5-25(15(16)27)10-12-7-13(17(19,20)21)9-14(8-12)18(22,23)24/h6-9,11H,3-5,10H2,1-2H3.
What are the key properties of 2-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-oxo-3-propan-2-ylpyrrolidin-3-yl]acetaldehyde?
2-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-oxo-3-propan-2-ylpyrrolidin-3-yl]acetaldehyde has a molecular weight of 395.34 g/mol, XLogP of 4.69, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-oxo-3-propan-2-ylpyrrolidin-3-yl]acetaldehyde is sourced from PubChem (CID 57473821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).