(E)-1-(3-fluoro-3-methylpyrrolidin-1-yl)-6,6-dimethylhept-2-en-4-one

C14H24FNO — CID 134579119

IUPAC(E)-1-(3-fluoro-3-methylpyrrolidin-1-yl)-6,6-dimethylhept-2-en-4-one
SMILESCC(C)(C)CC(=O)/C=C/CN1CCC(C)(F)C1
InChIInChI=1S/C14H24FNO/c1-13(2,3)10-12(17)6-5-8-16-9-7-14(4,15)11-16/h5-6H,7-11H2,1-4H3/b6-5+
InChIKeyYCIMKUJGOOZRIB-AATRIKPKSA-N
MW241.35 g/mol
LogP2.98
Rot. Bonds4

About (E)-1-(3-fluoro-3-methylpyrrolidin-1-yl)-6,6-dimethylhept-2-en-4-one

(E)-1-(3-fluoro-3-methylpyrrolidin-1-yl)-6,6-dimethylhept-2-en-4-one (PubChem CID 134579119) has the molecular formula C14H24FNO and a molecular weight of 241.35 g/mol. Its IUPAC name is (E)-1-(3-fluoro-3-methylpyrrolidin-1-yl)-6,6-dimethylhept-2-en-4-one.

Molecular Properties

Compound Name(E)-1-(3-fluoro-3-methylpyrrolidin-1-yl)-6,6-dimethylhept-2-en-4-one
PubChem CID134579119
Molecular FormulaC14H24FNO
Molecular Weight241.35 g/mol
Exact Mass241.18
IUPAC Name(E)-1-(3-fluoro-3-methylpyrrolidin-1-yl)-6,6-dimethylhept-2-en-4-one
SMILESCC(C)(C)CC(=O)/C=C/CN1CCC(C)(F)C1
InChIInChI=1S/C14H24FNO/c1-13(2,3)10-12(17)6-5-8-16-9-7-14(4,15)11-16/h5-6H,7-11H2,1-4H3/b6-5+
InChIKeyYCIMKUJGOOZRIB-AATRIKPKSA-N
XLogP2.98
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.35
LogP ≤ 52.98
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)-1-(3-fluoro-3-methylpyrrolidin-1-yl)-6,6-dimethylhept-2-en-4-one?
The IUPAC name of (E)-1-(3-fluoro-3-methylpyrrolidin-1-yl)-6,6-dimethylhept-2-en-4-one (CID 134579119) is (E)-1-(3-fluoro-3-methylpyrrolidin-1-yl)-6,6-dimethylhept-2-en-4-one.
What is the SMILES notation for (E)-1-(3-fluoro-3-methylpyrrolidin-1-yl)-6,6-dimethylhept-2-en-4-one?
The canonical SMILES for (E)-1-(3-fluoro-3-methylpyrrolidin-1-yl)-6,6-dimethylhept-2-en-4-one is CC(C)(C)CC(=O)/C=C/CN1CCC(C)(F)C1.
What is the InChIKey of (E)-1-(3-fluoro-3-methylpyrrolidin-1-yl)-6,6-dimethylhept-2-en-4-one?
The InChIKey is YCIMKUJGOOZRIB-AATRIKPKSA-N. The full InChI is InChI=1S/C14H24FNO/c1-13(2,3)10-12(17)6-5-8-16-9-7-14(4,15)11-16/h5-6H,7-11H2,1-4H3/b6-5+.
What are the key properties of (E)-1-(3-fluoro-3-methylpyrrolidin-1-yl)-6,6-dimethylhept-2-en-4-one?
(E)-1-(3-fluoro-3-methylpyrrolidin-1-yl)-6,6-dimethylhept-2-en-4-one has a molecular weight of 241.35 g/mol, XLogP of 2.98, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(3-fluoro-3-methylpyrrolidin-1-yl)-6,6-dimethylhept-2-en-4-one is sourced from PubChem (CID 134579119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).