(E)-5-[1-[(E)-3,3-difluorohex-4-enyl]pyrrolidin-2-yl]pent-3-en-2-one

C15H23F2NO — CID 177231956

IUPAC(E)-5-[1-[(E)-3,3-difluorohex-4-enyl]pyrrolidin-2-yl]pent-3-en-2-one
SMILESC/C=C/C(F)(F)CCN1CCCC1C/C=C/C(C)=O
InChIInChI=1S/C15H23F2NO/c1-3-9-15(16,17)10-12-18-11-5-8-14(18)7-4-6-13(2)19/h3-4,6,9,14H,5,7-8,10-12H2,1-2H3/b6-4+,9-3+
InChIKeyDGUXKRNYQHAWIK-UXAHVKOASA-N
MW271.35 g/mol
LogP3.59
Rot. Bonds7

About (E)-5-[1-[(E)-3,3-difluorohex-4-enyl]pyrrolidin-2-yl]pent-3-en-2-one

(E)-5-[1-[(E)-3,3-difluorohex-4-enyl]pyrrolidin-2-yl]pent-3-en-2-one (PubChem CID 177231956) has the molecular formula C15H23F2NO and a molecular weight of 271.35 g/mol. Its IUPAC name is (E)-5-[1-[(E)-3,3-difluorohex-4-enyl]pyrrolidin-2-yl]pent-3-en-2-one.

Molecular Properties

Compound Name(E)-5-[1-[(E)-3,3-difluorohex-4-enyl]pyrrolidin-2-yl]pent-3-en-2-one
PubChem CID177231956
Molecular FormulaC15H23F2NO
Molecular Weight271.35 g/mol
Exact Mass271.17
IUPAC Name(E)-5-[1-[(E)-3,3-difluorohex-4-enyl]pyrrolidin-2-yl]pent-3-en-2-one
SMILESC/C=C/C(F)(F)CCN1CCCC1C/C=C/C(C)=O
InChIInChI=1S/C15H23F2NO/c1-3-9-15(16,17)10-12-18-11-5-8-14(18)7-4-6-13(2)19/h3-4,6,9,14H,5,7-8,10-12H2,1-2H3/b6-4+,9-3+
InChIKeyDGUXKRNYQHAWIK-UXAHVKOASA-N
XLogP3.59
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.35
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-5-[1-[(E)-3,3-difluorohex-4-enyl]pyrrolidin-2-yl]pent-3-en-2-one?
The IUPAC name of (E)-5-[1-[(E)-3,3-difluorohex-4-enyl]pyrrolidin-2-yl]pent-3-en-2-one (CID 177231956) is (E)-5-[1-[(E)-3,3-difluorohex-4-enyl]pyrrolidin-2-yl]pent-3-en-2-one.
What is the SMILES notation for (E)-5-[1-[(E)-3,3-difluorohex-4-enyl]pyrrolidin-2-yl]pent-3-en-2-one?
The canonical SMILES for (E)-5-[1-[(E)-3,3-difluorohex-4-enyl]pyrrolidin-2-yl]pent-3-en-2-one is C/C=C/C(F)(F)CCN1CCCC1C/C=C/C(C)=O.
What is the InChIKey of (E)-5-[1-[(E)-3,3-difluorohex-4-enyl]pyrrolidin-2-yl]pent-3-en-2-one?
The InChIKey is DGUXKRNYQHAWIK-UXAHVKOASA-N. The full InChI is InChI=1S/C15H23F2NO/c1-3-9-15(16,17)10-12-18-11-5-8-14(18)7-4-6-13(2)19/h3-4,6,9,14H,5,7-8,10-12H2,1-2H3/b6-4+,9-3+.
What are the key properties of (E)-5-[1-[(E)-3,3-difluorohex-4-enyl]pyrrolidin-2-yl]pent-3-en-2-one?
(E)-5-[1-[(E)-3,3-difluorohex-4-enyl]pyrrolidin-2-yl]pent-3-en-2-one has a molecular weight of 271.35 g/mol, XLogP of 3.59, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-5-[1-[(E)-3,3-difluorohex-4-enyl]pyrrolidin-2-yl]pent-3-en-2-one is sourced from PubChem (CID 177231956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).