(3E,5E)-6-fluoro-3-methyl-1-pyrrolidin-1-ylhepta-3,5-dien-1-one

C12H18FNO — CID 168918340

IUPAC(3E,5E)-6-fluoro-3-methyl-1-pyrrolidin-1-ylhepta-3,5-dien-1-one
SMILESC/C(F)=C\C=C(/C)CC(=O)N1CCCC1
InChIInChI=1S/C12H18FNO/c1-10(5-6-11(2)13)9-12(15)14-7-3-4-8-14/h5-6H,3-4,7-9H2,1-2H3/b10-5+,11-6+
InChIKeyQVBYZVPWVKADEF-YOYBCKCWSA-N
MW211.28 g/mol
LogP2.82
Rot. Bonds3

About (3E,5E)-6-fluoro-3-methyl-1-pyrrolidin-1-ylhepta-3,5-dien-1-one

(3E,5E)-6-fluoro-3-methyl-1-pyrrolidin-1-ylhepta-3,5-dien-1-one (PubChem CID 168918340) has the molecular formula C12H18FNO and a molecular weight of 211.28 g/mol. Its IUPAC name is (3E,5E)-6-fluoro-3-methyl-1-pyrrolidin-1-ylhepta-3,5-dien-1-one.

Molecular Properties

Compound Name(3E,5E)-6-fluoro-3-methyl-1-pyrrolidin-1-ylhepta-3,5-dien-1-one
PubChem CID168918340
Molecular FormulaC12H18FNO
Molecular Weight211.28 g/mol
Exact Mass211.14
IUPAC Name(3E,5E)-6-fluoro-3-methyl-1-pyrrolidin-1-ylhepta-3,5-dien-1-one
SMILESC/C(F)=C\C=C(/C)CC(=O)N1CCCC1
InChIInChI=1S/C12H18FNO/c1-10(5-6-11(2)13)9-12(15)14-7-3-4-8-14/h5-6H,3-4,7-9H2,1-2H3/b10-5+,11-6+
InChIKeyQVBYZVPWVKADEF-YOYBCKCWSA-N
XLogP2.82
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.28
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3E,5E)-6-fluoro-3-methyl-1-pyrrolidin-1-ylhepta-3,5-dien-1-one?
The IUPAC name of (3E,5E)-6-fluoro-3-methyl-1-pyrrolidin-1-ylhepta-3,5-dien-1-one (CID 168918340) is (3E,5E)-6-fluoro-3-methyl-1-pyrrolidin-1-ylhepta-3,5-dien-1-one.
What is the SMILES notation for (3E,5E)-6-fluoro-3-methyl-1-pyrrolidin-1-ylhepta-3,5-dien-1-one?
The canonical SMILES for (3E,5E)-6-fluoro-3-methyl-1-pyrrolidin-1-ylhepta-3,5-dien-1-one is C/C(F)=C\C=C(/C)CC(=O)N1CCCC1.
What is the InChIKey of (3E,5E)-6-fluoro-3-methyl-1-pyrrolidin-1-ylhepta-3,5-dien-1-one?
The InChIKey is QVBYZVPWVKADEF-YOYBCKCWSA-N. The full InChI is InChI=1S/C12H18FNO/c1-10(5-6-11(2)13)9-12(15)14-7-3-4-8-14/h5-6H,3-4,7-9H2,1-2H3/b10-5+,11-6+.
What are the key properties of (3E,5E)-6-fluoro-3-methyl-1-pyrrolidin-1-ylhepta-3,5-dien-1-one?
(3E,5E)-6-fluoro-3-methyl-1-pyrrolidin-1-ylhepta-3,5-dien-1-one has a molecular weight of 211.28 g/mol, XLogP of 2.82, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,5E)-6-fluoro-3-methyl-1-pyrrolidin-1-ylhepta-3,5-dien-1-one is sourced from PubChem (CID 168918340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).