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

C10H16FNO — CID 90209213

IUPAC(E)-6-(3-fluoroazetidin-1-yl)-2-methylhex-4-en-3-one
SMILESCC(C)C(=O)/C=C/CN1CC(F)C1
InChIInChI=1S/C10H16FNO/c1-8(2)10(13)4-3-5-12-6-9(11)7-12/h3-4,8-9H,5-7H2,1-2H3/b4-3+
InChIKeyINEYLPYUAQCXKQ-ONEGZZNKSA-N
MW185.24 g/mol
LogP1.42
Rot. Bonds4

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

(E)-6-(3-fluoroazetidin-1-yl)-2-methylhex-4-en-3-one (PubChem CID 90209213) has the molecular formula C10H16FNO and a molecular weight of 185.24 g/mol. Its IUPAC name is (E)-6-(3-fluoroazetidin-1-yl)-2-methylhex-4-en-3-one.

Molecular Properties

Compound Name(E)-6-(3-fluoroazetidin-1-yl)-2-methylhex-4-en-3-one
PubChem CID90209213
Molecular FormulaC10H16FNO
Molecular Weight185.24 g/mol
Exact Mass185.12
IUPAC Name(E)-6-(3-fluoroazetidin-1-yl)-2-methylhex-4-en-3-one
SMILESCC(C)C(=O)/C=C/CN1CC(F)C1
InChIInChI=1S/C10H16FNO/c1-8(2)10(13)4-3-5-12-6-9(11)7-12/h3-4,8-9H,5-7H2,1-2H3/b4-3+
InChIKeyINEYLPYUAQCXKQ-ONEGZZNKSA-N
XLogP1.42
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.24
LogP ≤ 51.42
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-fluoroazetidin-1-yl)-2-methylhex-4-en-3-one?
The IUPAC name of (E)-6-(3-fluoroazetidin-1-yl)-2-methylhex-4-en-3-one (CID 90209213) is (E)-6-(3-fluoroazetidin-1-yl)-2-methylhex-4-en-3-one.
What is the SMILES notation for (E)-6-(3-fluoroazetidin-1-yl)-2-methylhex-4-en-3-one?
The canonical SMILES for (E)-6-(3-fluoroazetidin-1-yl)-2-methylhex-4-en-3-one is CC(C)C(=O)/C=C/CN1CC(F)C1.
What is the InChIKey of (E)-6-(3-fluoroazetidin-1-yl)-2-methylhex-4-en-3-one?
The InChIKey is INEYLPYUAQCXKQ-ONEGZZNKSA-N. The full InChI is InChI=1S/C10H16FNO/c1-8(2)10(13)4-3-5-12-6-9(11)7-12/h3-4,8-9H,5-7H2,1-2H3/b4-3+.
What are the key properties of (E)-6-(3-fluoroazetidin-1-yl)-2-methylhex-4-en-3-one?
(E)-6-(3-fluoroazetidin-1-yl)-2-methylhex-4-en-3-one has a molecular weight of 185.24 g/mol, XLogP of 1.42, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-6-(3-fluoroazetidin-1-yl)-2-methylhex-4-en-3-one is sourced from PubChem (CID 90209213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).