1-[(2R)-4,4-difluoropyrrolidin-2-yl]-4-methylpent-3-en-2-one

C10H15F2NO — CID 86704460

IUPAC1-[(2R)-4,4-difluoropyrrolidin-2-yl]-4-methylpent-3-en-2-one
SMILESCC(C)=CC(=O)C[C@@H]1CC(F)(F)CN1
InChIInChI=1S/C10H15F2NO/c1-7(2)3-9(14)4-8-5-10(11,12)6-13-8/h3,8,13H,4-6H2,1-2H3/t8-/m1/s1
InChIKeyWEAFNKSMKQLJNJ-MRVPVSSYSA-N
MW203.23 g/mol
LogP1.91
Rot. Bonds3

About 1-[(2R)-4,4-difluoropyrrolidin-2-yl]-4-methylpent-3-en-2-one

1-[(2R)-4,4-difluoropyrrolidin-2-yl]-4-methylpent-3-en-2-one (PubChem CID 86704460) has the molecular formula C10H15F2NO and a molecular weight of 203.23 g/mol. Its IUPAC name is 1-[(2R)-4,4-difluoropyrrolidin-2-yl]-4-methylpent-3-en-2-one.

Molecular Properties

Compound Name1-[(2R)-4,4-difluoropyrrolidin-2-yl]-4-methylpent-3-en-2-one
PubChem CID86704460
Molecular FormulaC10H15F2NO
Molecular Weight203.23 g/mol
Exact Mass203.11
IUPAC Name1-[(2R)-4,4-difluoropyrrolidin-2-yl]-4-methylpent-3-en-2-one
SMILESCC(C)=CC(=O)C[C@@H]1CC(F)(F)CN1
InChIInChI=1S/C10H15F2NO/c1-7(2)3-9(14)4-8-5-10(11,12)6-13-8/h3,8,13H,4-6H2,1-2H3/t8-/m1/s1
InChIKeyWEAFNKSMKQLJNJ-MRVPVSSYSA-N
XLogP1.91
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.23
LogP ≤ 51.91
H-Bond Donors ≤ 51
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 1-[(2R)-4,4-difluoropyrrolidin-2-yl]-4-methylpent-3-en-2-one?
The IUPAC name of 1-[(2R)-4,4-difluoropyrrolidin-2-yl]-4-methylpent-3-en-2-one (CID 86704460) is 1-[(2R)-4,4-difluoropyrrolidin-2-yl]-4-methylpent-3-en-2-one.
What is the SMILES notation for 1-[(2R)-4,4-difluoropyrrolidin-2-yl]-4-methylpent-3-en-2-one?
The canonical SMILES for 1-[(2R)-4,4-difluoropyrrolidin-2-yl]-4-methylpent-3-en-2-one is CC(C)=CC(=O)C[C@@H]1CC(F)(F)CN1.
What is the InChIKey of 1-[(2R)-4,4-difluoropyrrolidin-2-yl]-4-methylpent-3-en-2-one?
The InChIKey is WEAFNKSMKQLJNJ-MRVPVSSYSA-N. The full InChI is InChI=1S/C10H15F2NO/c1-7(2)3-9(14)4-8-5-10(11,12)6-13-8/h3,8,13H,4-6H2,1-2H3/t8-/m1/s1.
What are the key properties of 1-[(2R)-4,4-difluoropyrrolidin-2-yl]-4-methylpent-3-en-2-one?
1-[(2R)-4,4-difluoropyrrolidin-2-yl]-4-methylpent-3-en-2-one has a molecular weight of 203.23 g/mol, XLogP of 1.91, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R)-4,4-difluoropyrrolidin-2-yl]-4-methylpent-3-en-2-one is sourced from PubChem (CID 86704460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).