(E)-6-(3,3-difluoropyrrolidin-1-yl)-2-methylhex-4-en-3-one

C11H17F2NO — CID 135176709

IUPAC(E)-6-(3,3-difluoropyrrolidin-1-yl)-2-methylhex-4-en-3-one
SMILESCC(C)C(=O)/C=C/CN1CCC(F)(F)C1
InChIInChI=1S/C11H17F2NO/c1-9(2)10(15)4-3-6-14-7-5-11(12,13)8-14/h3-4,9H,5-8H2,1-2H3/b4-3+
InChIKeyNRSCONRXQBONAB-ONEGZZNKSA-N
MW217.26 g/mol
LogP2.11
Rot. Bonds4

About (E)-6-(3,3-difluoropyrrolidin-1-yl)-2-methylhex-4-en-3-one

(E)-6-(3,3-difluoropyrrolidin-1-yl)-2-methylhex-4-en-3-one (PubChem CID 135176709) has the molecular formula C11H17F2NO and a molecular weight of 217.26 g/mol. Its IUPAC name is (E)-6-(3,3-difluoropyrrolidin-1-yl)-2-methylhex-4-en-3-one.

Molecular Properties

Compound Name(E)-6-(3,3-difluoropyrrolidin-1-yl)-2-methylhex-4-en-3-one
PubChem CID135176709
Molecular FormulaC11H17F2NO
Molecular Weight217.26 g/mol
Exact Mass217.13
IUPAC Name(E)-6-(3,3-difluoropyrrolidin-1-yl)-2-methylhex-4-en-3-one
SMILESCC(C)C(=O)/C=C/CN1CCC(F)(F)C1
InChIInChI=1S/C11H17F2NO/c1-9(2)10(15)4-3-6-14-7-5-11(12,13)8-14/h3-4,9H,5-8H2,1-2H3/b4-3+
InChIKeyNRSCONRXQBONAB-ONEGZZNKSA-N
XLogP2.11
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.26
LogP ≤ 52.11
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)-6-(3,3-difluoropyrrolidin-1-yl)-2-methylhex-4-en-3-one?
The IUPAC name of (E)-6-(3,3-difluoropyrrolidin-1-yl)-2-methylhex-4-en-3-one (CID 135176709) is (E)-6-(3,3-difluoropyrrolidin-1-yl)-2-methylhex-4-en-3-one.
What is the SMILES notation for (E)-6-(3,3-difluoropyrrolidin-1-yl)-2-methylhex-4-en-3-one?
The canonical SMILES for (E)-6-(3,3-difluoropyrrolidin-1-yl)-2-methylhex-4-en-3-one is CC(C)C(=O)/C=C/CN1CCC(F)(F)C1.
What is the InChIKey of (E)-6-(3,3-difluoropyrrolidin-1-yl)-2-methylhex-4-en-3-one?
The InChIKey is NRSCONRXQBONAB-ONEGZZNKSA-N. The full InChI is InChI=1S/C11H17F2NO/c1-9(2)10(15)4-3-6-14-7-5-11(12,13)8-14/h3-4,9H,5-8H2,1-2H3/b4-3+.
What are the key properties of (E)-6-(3,3-difluoropyrrolidin-1-yl)-2-methylhex-4-en-3-one?
(E)-6-(3,3-difluoropyrrolidin-1-yl)-2-methylhex-4-en-3-one has a molecular weight of 217.26 g/mol, XLogP of 2.11, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-6-(3,3-difluoropyrrolidin-1-yl)-2-methylhex-4-en-3-one is sourced from PubChem (CID 135176709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).