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

C11H18FNO — CID 162375421

IUPAC(E)-6-(3-fluoropyrrolidin-1-yl)-2-methylhex-4-en-3-one
SMILESCC(C)C(=O)/C=C/CN1CCC(F)C1
InChIInChI=1S/C11H18FNO/c1-9(2)11(14)4-3-6-13-7-5-10(12)8-13/h3-4,9-10H,5-8H2,1-2H3/b4-3+
InChIKeyKRRCDRKORYJMDO-ONEGZZNKSA-N
MW199.27 g/mol
LogP1.81
Rot. Bonds4

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

(E)-6-(3-fluoropyrrolidin-1-yl)-2-methylhex-4-en-3-one (PubChem CID 162375421) has the molecular formula C11H18FNO and a molecular weight of 199.27 g/mol. Its IUPAC name is (E)-6-(3-fluoropyrrolidin-1-yl)-2-methylhex-4-en-3-one.

Molecular Properties

Compound Name(E)-6-(3-fluoropyrrolidin-1-yl)-2-methylhex-4-en-3-one
PubChem CID162375421
Molecular FormulaC11H18FNO
Molecular Weight199.27 g/mol
Exact Mass199.14
IUPAC Name(E)-6-(3-fluoropyrrolidin-1-yl)-2-methylhex-4-en-3-one
SMILESCC(C)C(=O)/C=C/CN1CCC(F)C1
InChIInChI=1S/C11H18FNO/c1-9(2)11(14)4-3-6-13-7-5-10(12)8-13/h3-4,9-10H,5-8H2,1-2H3/b4-3+
InChIKeyKRRCDRKORYJMDO-ONEGZZNKSA-N
XLogP1.81
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.27
LogP ≤ 51.81
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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Related Compounds

(E)-6-(3-fluoroazetidin-1-yl)-2-methylhex-4-en-3-one
CID 90209213
(E)-6-(3-fluoro-3-methylazetidin-1-yl)-2-methylhex-4-en-3-one
CID 126624316
(E)-1-(3-fluoro-3-methylpyrrolidin-1-yl)-6,6-dimethylhept-2-en-4-one
CID 134579119
(Z)-6-(dimethylamino)-4-fluoro-2-methylhex-4-en-3-one
CID 135165376
(E)-2-methyl-6-(3,3,4-trifluoro-4-methylpyrrolidin-1-yl)hex-4-en-3-one
CID 135165476
(E)-6-[2-fluoroethyl(methyl)amino]hex-4-en-3-one
CID 135175894
(E)-6-[2-fluoroethyl(methyl)amino]-2-methylhex-4-en-3-one
CID 135175990
(E)-6-(3,3-difluoropyrrolidin-1-yl)-2-methylhex-4-en-3-one
CID 135176709
(E)-2-methyl-6-(3,3,4,4-tetrafluoropyrrolidin-1-yl)hex-4-en-3-one
CID 135183216
(E)-1-[(3R)-3-fluoropyrrolidin-1-yl]hept-2-en-4-one
CID 148833167
(E)-5-[(3S)-3-fluoropyrrolidin-1-yl]pent-3-en-2-one
CID 152957688
(E)-5-(3-fluoropyrrolidin-1-yl)pent-3-en-2-one
CID 153619538

Frequently Asked Questions

What is the IUPAC name of (E)-6-(3-fluoropyrrolidin-1-yl)-2-methylhex-4-en-3-one?
The IUPAC name of (E)-6-(3-fluoropyrrolidin-1-yl)-2-methylhex-4-en-3-one (CID 162375421) is (E)-6-(3-fluoropyrrolidin-1-yl)-2-methylhex-4-en-3-one.
What is the SMILES notation for (E)-6-(3-fluoropyrrolidin-1-yl)-2-methylhex-4-en-3-one?
The canonical SMILES for (E)-6-(3-fluoropyrrolidin-1-yl)-2-methylhex-4-en-3-one is CC(C)C(=O)/C=C/CN1CCC(F)C1.
What is the InChIKey of (E)-6-(3-fluoropyrrolidin-1-yl)-2-methylhex-4-en-3-one?
The InChIKey is KRRCDRKORYJMDO-ONEGZZNKSA-N. The full InChI is InChI=1S/C11H18FNO/c1-9(2)11(14)4-3-6-13-7-5-10(12)8-13/h3-4,9-10H,5-8H2,1-2H3/b4-3+.
What are the key properties of (E)-6-(3-fluoropyrrolidin-1-yl)-2-methylhex-4-en-3-one?
(E)-6-(3-fluoropyrrolidin-1-yl)-2-methylhex-4-en-3-one has a molecular weight of 199.27 g/mol, XLogP of 1.81, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-6-(3-fluoropyrrolidin-1-yl)-2-methylhex-4-en-3-one is sourced from PubChem (CID 162375421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).