(E)-6-(dimethylamino)-4-fluoro-2-methylhex-4-en-3-one

C9H16FNO — CID 162375507

IUPAC(E)-6-(dimethylamino)-4-fluoro-2-methylhex-4-en-3-one
SMILESCC(C)C(=O)/C(F)=C\CN(C)C
InChIInChI=1S/C9H16FNO/c1-7(2)9(12)8(10)5-6-11(3)4/h5,7H,6H2,1-4H3/b8-5+
InChIKeyGORZOFJNXOZALT-VMPITWQZSA-N
MW173.23 g/mol
LogP1.63
Rot. Bonds4

About (E)-6-(dimethylamino)-4-fluoro-2-methylhex-4-en-3-one

(E)-6-(dimethylamino)-4-fluoro-2-methylhex-4-en-3-one (PubChem CID 162375507) has the molecular formula C9H16FNO and a molecular weight of 173.23 g/mol. Its IUPAC name is (E)-6-(dimethylamino)-4-fluoro-2-methylhex-4-en-3-one.

Molecular Properties

Compound Name(E)-6-(dimethylamino)-4-fluoro-2-methylhex-4-en-3-one
PubChem CID162375507
Molecular FormulaC9H16FNO
Molecular Weight173.23 g/mol
Exact Mass173.12
IUPAC Name(E)-6-(dimethylamino)-4-fluoro-2-methylhex-4-en-3-one
SMILESCC(C)C(=O)/C(F)=C\CN(C)C
InChIInChI=1S/C9H16FNO/c1-7(2)9(12)8(10)5-6-11(3)4/h5,7H,6H2,1-4H3/b8-5+
InChIKeyGORZOFJNXOZALT-VMPITWQZSA-N
XLogP1.63
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.23
LogP ≤ 51.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_one_hal(17)', 'substructure': 'N/A'}, {'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
(Z)-6-(dimethylamino)-4-fluoro-2-methylhex-4-en-3-one
CID 135165376
(Z)-4-fluoro-2-methyl-6-(methylamino)hex-4-en-3-one
CID 135165507
(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
(Z)-6-(dimethylamino)-4-fluorohex-4-en-3-one
CID 135183218
(5E)-7-(dimethylamino)-5-fluorohepta-1,5-dien-4-one
CID 146478432
(E)-6-(3-fluoropyrrolidin-1-yl)-2-methylhex-4-en-3-one
CID 162375421
ethane;(E)-2-methyl-6-[methyl(2,2,2-trifluoroethyl)amino]hex-4-en-3-one
CID 162375550
(E)-2-methyl-6-[methyl(2,2,2-trifluoroethyl)amino]hex-4-en-3-one
CID 162375551
(E)-6-[(3S)-3-fluoropyrrolidin-1-yl]-2-methylhex-4-en-3-one
CID 162773144

Frequently Asked Questions

What is the IUPAC name of (E)-6-(dimethylamino)-4-fluoro-2-methylhex-4-en-3-one?
The IUPAC name of (E)-6-(dimethylamino)-4-fluoro-2-methylhex-4-en-3-one (CID 162375507) is (E)-6-(dimethylamino)-4-fluoro-2-methylhex-4-en-3-one.
What is the SMILES notation for (E)-6-(dimethylamino)-4-fluoro-2-methylhex-4-en-3-one?
The canonical SMILES for (E)-6-(dimethylamino)-4-fluoro-2-methylhex-4-en-3-one is CC(C)C(=O)/C(F)=C\CN(C)C.
What is the InChIKey of (E)-6-(dimethylamino)-4-fluoro-2-methylhex-4-en-3-one?
The InChIKey is GORZOFJNXOZALT-VMPITWQZSA-N. The full InChI is InChI=1S/C9H16FNO/c1-7(2)9(12)8(10)5-6-11(3)4/h5,7H,6H2,1-4H3/b8-5+.
What are the key properties of (E)-6-(dimethylamino)-4-fluoro-2-methylhex-4-en-3-one?
(E)-6-(dimethylamino)-4-fluoro-2-methylhex-4-en-3-one has a molecular weight of 173.23 g/mol, XLogP of 1.63, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-6-(dimethylamino)-4-fluoro-2-methylhex-4-en-3-one is sourced from PubChem (CID 162375507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).