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

C11H18FNO — CID 126624316

IUPAC(E)-6-(3-fluoro-3-methylazetidin-1-yl)-2-methylhex-4-en-3-one
SMILESCC(C)C(=O)/C=C/CN1CC(C)(F)C1
InChIInChI=1S/C11H18FNO/c1-9(2)10(14)5-4-6-13-7-11(3,12)8-13/h4-5,9H,6-8H2,1-3H3/b5-4+
InChIKeyCKBDEYAXIABAKW-SNAWJCMRSA-N
MW199.27 g/mol
LogP1.81
Rot. Bonds4

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

(E)-6-(3-fluoro-3-methylazetidin-1-yl)-2-methylhex-4-en-3-one (PubChem CID 126624316) has the molecular formula C11H18FNO and a molecular weight of 199.27 g/mol. Its IUPAC name is (E)-6-(3-fluoro-3-methylazetidin-1-yl)-2-methylhex-4-en-3-one.

Molecular Properties

Compound Name(E)-6-(3-fluoro-3-methylazetidin-1-yl)-2-methylhex-4-en-3-one
PubChem CID126624316
Molecular FormulaC11H18FNO
Molecular Weight199.27 g/mol
Exact Mass199.14
IUPAC Name(E)-6-(3-fluoro-3-methylazetidin-1-yl)-2-methylhex-4-en-3-one
SMILESCC(C)C(=O)/C=C/CN1CC(C)(F)C1
InChIInChI=1S/C11H18FNO/c1-9(2)10(14)5-4-6-13-7-11(3,12)8-13/h4-5,9H,6-8H2,1-3H3/b5-4+
InChIKeyCKBDEYAXIABAKW-SNAWJCMRSA-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)-4-(3,3-difluoroazetidin-1-yl)but-2-enamide
CID 149361626
(E)-6-bromo-2-methylhex-4-en-3-one;ethane
CID 168909812
(E)-5-methyl-1-pyrrolidin-1-ylhept-2-en-4-one
CID 146188205
3,3-difluoro-1-[(E)-4-methylpent-2-enyl]azetidine
CID 153217769
(E)-6-(4-cyclopropylpiperazin-1-yl)-2-methylhex-4-en-3-one;(E)-2-methyl-6-morpholin-4-ylhex-4-en-3-one
CID 159904343
(E)-6-(azetidin-1-yl)-2-methylhex-4-en-3-one;(E)-4-(azetidin-1-yl)-N-propan-2-ylbut-2-enamide;(E)-2-methyl-6-morpholin-4-ylhex-4-en-3-one;(E)-2-methyl-6-piperidin-1-ylhex-4-en-3-one;(E)-2-methyl-6-pyrrolidin-1-ylhex-4-en-3-one;(E)-4-morpholin-4-yl-N-propan-2-ylbut-2-enamide;(E)-4-piperidin-1-yl-N-propan-2-ylbut-2-enamide;(E)-N-propan-2-yl-4-pyrrolidin-1-ylbut-2-enamide
CID 163845991
(E)-N-butan-2-yl-4-(3,3-difluoropyrrolidin-1-yl)but-2-enamide;molecular hydrogen
CID 162375538
7-methyl-6-oxooct-4-enal
CID 131863005
(E)-5-(2-azaspiro[3.6]decan-2-yl)pent-3-en-2-one
CID 155394845
ethane;3-fluoro-3-methyl-1-propylazetidine
CID 153356034
3-methyl-1-(3,3,4,4-tetrafluoropyrrolidin-1-yl)butan-2-one
CID 130663038
ethane;1-ethyl-3-fluoro-3-methylazetidine
CID 178155660

Frequently Asked Questions

What is the IUPAC name of (E)-6-(3-fluoro-3-methylazetidin-1-yl)-2-methylhex-4-en-3-one?
The IUPAC name of (E)-6-(3-fluoro-3-methylazetidin-1-yl)-2-methylhex-4-en-3-one (CID 126624316) is (E)-6-(3-fluoro-3-methylazetidin-1-yl)-2-methylhex-4-en-3-one.
What is the SMILES notation for (E)-6-(3-fluoro-3-methylazetidin-1-yl)-2-methylhex-4-en-3-one?
The canonical SMILES for (E)-6-(3-fluoro-3-methylazetidin-1-yl)-2-methylhex-4-en-3-one is CC(C)C(=O)/C=C/CN1CC(C)(F)C1.
What is the InChIKey of (E)-6-(3-fluoro-3-methylazetidin-1-yl)-2-methylhex-4-en-3-one?
The InChIKey is CKBDEYAXIABAKW-SNAWJCMRSA-N. The full InChI is InChI=1S/C11H18FNO/c1-9(2)10(14)5-4-6-13-7-11(3,12)8-13/h4-5,9H,6-8H2,1-3H3/b5-4+.
What are the key properties of (E)-6-(3-fluoro-3-methylazetidin-1-yl)-2-methylhex-4-en-3-one?
(E)-6-(3-fluoro-3-methylazetidin-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-fluoro-3-methylazetidin-1-yl)-2-methylhex-4-en-3-one is sourced from PubChem (CID 126624316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).