(E)-5-[1-(3,3,3-trifluoropropyl)pyrrolidin-2-yl]pent-3-en-2-one

C12H18F3NO — CID 177230574

IUPAC(E)-5-[1-(3,3,3-trifluoropropyl)pyrrolidin-2-yl]pent-3-en-2-one
SMILESCC(=O)/C=C/CC1CCCN1CCC(F)(F)F
InChIInChI=1S/C12H18F3NO/c1-10(17)4-2-5-11-6-3-8-16(11)9-7-12(13,14)15/h2,4,11H,3,5-9H2,1H3/b4-2+
InChIKeyARODIRGMAZJVPX-DUXPYHPUSA-N
MW249.28 g/mol
LogP2.94
Rot. Bonds5

About (E)-5-[1-(3,3,3-trifluoropropyl)pyrrolidin-2-yl]pent-3-en-2-one

(E)-5-[1-(3,3,3-trifluoropropyl)pyrrolidin-2-yl]pent-3-en-2-one (PubChem CID 177230574) has the molecular formula C12H18F3NO and a molecular weight of 249.28 g/mol. Its IUPAC name is (E)-5-[1-(3,3,3-trifluoropropyl)pyrrolidin-2-yl]pent-3-en-2-one.

Molecular Properties

Compound Name(E)-5-[1-(3,3,3-trifluoropropyl)pyrrolidin-2-yl]pent-3-en-2-one
PubChem CID177230574
Molecular FormulaC12H18F3NO
Molecular Weight249.28 g/mol
Exact Mass249.13
IUPAC Name(E)-5-[1-(3,3,3-trifluoropropyl)pyrrolidin-2-yl]pent-3-en-2-one
SMILESCC(=O)/C=C/CC1CCCN1CCC(F)(F)F
InChIInChI=1S/C12H18F3NO/c1-10(17)4-2-5-11-6-3-8-16(11)9-7-12(13,14)15/h2,4,11H,3,5-9H2,1H3/b4-2+
InChIKeyARODIRGMAZJVPX-DUXPYHPUSA-N
XLogP2.94
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.28
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-5-[1-(3,3,3-trifluoropropyl)pyrrolidin-2-yl]pent-3-en-2-one?
The IUPAC name of (E)-5-[1-(3,3,3-trifluoropropyl)pyrrolidin-2-yl]pent-3-en-2-one (CID 177230574) is (E)-5-[1-(3,3,3-trifluoropropyl)pyrrolidin-2-yl]pent-3-en-2-one.
What is the SMILES notation for (E)-5-[1-(3,3,3-trifluoropropyl)pyrrolidin-2-yl]pent-3-en-2-one?
The canonical SMILES for (E)-5-[1-(3,3,3-trifluoropropyl)pyrrolidin-2-yl]pent-3-en-2-one is CC(=O)/C=C/CC1CCCN1CCC(F)(F)F.
What is the InChIKey of (E)-5-[1-(3,3,3-trifluoropropyl)pyrrolidin-2-yl]pent-3-en-2-one?
The InChIKey is ARODIRGMAZJVPX-DUXPYHPUSA-N. The full InChI is InChI=1S/C12H18F3NO/c1-10(17)4-2-5-11-6-3-8-16(11)9-7-12(13,14)15/h2,4,11H,3,5-9H2,1H3/b4-2+.
What are the key properties of (E)-5-[1-(3,3,3-trifluoropropyl)pyrrolidin-2-yl]pent-3-en-2-one?
(E)-5-[1-(3,3,3-trifluoropropyl)pyrrolidin-2-yl]pent-3-en-2-one has a molecular weight of 249.28 g/mol, XLogP of 2.94, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-5-[1-(3,3,3-trifluoropropyl)pyrrolidin-2-yl]pent-3-en-2-one is sourced from PubChem (CID 177230574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).