1-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]-3-propan-2-yl-3-prop-2-enylpyrrolidin-2-one

C19H24F3NO — CID 89212509

IUPAC1-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]-3-propan-2-yl-3-prop-2-enylpyrrolidin-2-one
SMILESC=CCC1(C(C)C)CCN(Cc2cc(C)cc(C(F)(F)F)c2)C1=O
InChIInChI=1S/C19H24F3NO/c1-5-6-18(13(2)3)7-8-23(17(18)24)12-15-9-14(4)10-16(11-15)19(20,21)22/h5,9-11,13H,1,6-8,12H2,2-4H3
InChIKeyXHQNXILWLANABS-UHFFFAOYSA-N
MW339.40 g/mol
LogP4.96
Rot. Bonds5

About 1-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]-3-propan-2-yl-3-prop-2-enylpyrrolidin-2-one

1-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]-3-propan-2-yl-3-prop-2-enylpyrrolidin-2-one (PubChem CID 89212509) has the molecular formula C19H24F3NO and a molecular weight of 339.40 g/mol. Its IUPAC name is 1-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]-3-propan-2-yl-3-prop-2-enylpyrrolidin-2-one.

Molecular Properties

Compound Name1-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]-3-propan-2-yl-3-prop-2-enylpyrrolidin-2-one
PubChem CID89212509
Molecular FormulaC19H24F3NO
Molecular Weight339.40 g/mol
Exact Mass339.18
IUPAC Name1-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]-3-propan-2-yl-3-prop-2-enylpyrrolidin-2-one
SMILESC=CCC1(C(C)C)CCN(Cc2cc(C)cc(C(F)(F)F)c2)C1=O
InChIInChI=1S/C19H24F3NO/c1-5-6-18(13(2)3)7-8-23(17(18)24)12-15-9-14(4)10-16(11-15)19(20,21)22/h5,9-11,13H,1,6-8,12H2,2-4H3
InChIKeyXHQNXILWLANABS-UHFFFAOYSA-N
XLogP4.96
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.40
LogP ≤ 54.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]-3-propan-2-yl-3-prop-2-enylpyrrolidin-2-one?
The IUPAC name of 1-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]-3-propan-2-yl-3-prop-2-enylpyrrolidin-2-one (CID 89212509) is 1-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]-3-propan-2-yl-3-prop-2-enylpyrrolidin-2-one.
What is the SMILES notation for 1-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]-3-propan-2-yl-3-prop-2-enylpyrrolidin-2-one?
The canonical SMILES for 1-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]-3-propan-2-yl-3-prop-2-enylpyrrolidin-2-one is C=CCC1(C(C)C)CCN(Cc2cc(C)cc(C(F)(F)F)c2)C1=O.
What is the InChIKey of 1-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]-3-propan-2-yl-3-prop-2-enylpyrrolidin-2-one?
The InChIKey is XHQNXILWLANABS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24F3NO/c1-5-6-18(13(2)3)7-8-23(17(18)24)12-15-9-14(4)10-16(11-15)19(20,21)22/h5,9-11,13H,1,6-8,12H2,2-4H3.
What are the key properties of 1-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]-3-propan-2-yl-3-prop-2-enylpyrrolidin-2-one?
1-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]-3-propan-2-yl-3-prop-2-enylpyrrolidin-2-one has a molecular weight of 339.40 g/mol, XLogP of 4.96, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]-3-propan-2-yl-3-prop-2-enylpyrrolidin-2-one is sourced from PubChem (CID 89212509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).