(E)-6-[2-fluoroethyl(methyl)amino]hex-4-en-3-one

C9H16FNO — CID 135175894

IUPAC(E)-6-[2-fluoroethyl(methyl)amino]hex-4-en-3-one
SMILESCCC(=O)/C=C/CN(C)CCF
InChIInChI=1S/C9H16FNO/c1-3-9(12)5-4-7-11(2)8-6-10/h4-5H,3,6-8H2,1-2H3/b5-4+
InChIKeyKKVQPOMHMLAZBA-SNAWJCMRSA-N
MW173.23 g/mol
LogP1.42
Rot. Bonds6

About (E)-6-[2-fluoroethyl(methyl)amino]hex-4-en-3-one

(E)-6-[2-fluoroethyl(methyl)amino]hex-4-en-3-one (PubChem CID 135175894) has the molecular formula C9H16FNO and a molecular weight of 173.23 g/mol. Its IUPAC name is (E)-6-[2-fluoroethyl(methyl)amino]hex-4-en-3-one.

Molecular Properties

Compound Name(E)-6-[2-fluoroethyl(methyl)amino]hex-4-en-3-one
PubChem CID135175894
Molecular FormulaC9H16FNO
Molecular Weight173.23 g/mol
Exact Mass173.12
IUPAC Name(E)-6-[2-fluoroethyl(methyl)amino]hex-4-en-3-one
SMILESCCC(=O)/C=C/CN(C)CCF
InChIInChI=1S/C9H16FNO/c1-3-9(12)5-4-7-11(2)8-6-10/h4-5H,3,6-8H2,1-2H3/b5-4+
InChIKeyKKVQPOMHMLAZBA-SNAWJCMRSA-N
XLogP1.42
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.23
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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Related Compounds

(E)-6-(3-fluoroazetidin-1-yl)-2-methylhex-4-en-3-one
CID 90209213
(E)-5-(3-fluoroazetidin-1-yl)pent-3-en-2-one
CID 90211807
(E)-6-(3-fluoro-3-methylazetidin-1-yl)-2-methylhex-4-en-3-one
CID 126624316
(E)-6-(3-fluoroazetidin-1-yl)hex-4-en-3-one
CID 126625174
(Z)-6-(dimethylamino)-4-fluoro-2-methylhex-4-en-3-one
CID 135165376
(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
(E)-5-[2-fluoroethyl(methyl)amino]pent-3-en-2-one
CID 142388492
(E)-6-(3,3-difluoroazetidin-1-yl)hex-4-en-3-one;ethane
CID 142482333
(E)-6-(3,3-difluoroazetidin-1-yl)hex-4-en-3-one
CID 142482334
(5E)-7-(dimethylamino)-5-fluorohepta-1,5-dien-4-one
CID 146478432
(E)-1-[(3R)-3-fluoropyrrolidin-1-yl]hept-2-en-4-one
CID 148833167

Frequently Asked Questions

What is the IUPAC name of (E)-6-[2-fluoroethyl(methyl)amino]hex-4-en-3-one?
The IUPAC name of (E)-6-[2-fluoroethyl(methyl)amino]hex-4-en-3-one (CID 135175894) is (E)-6-[2-fluoroethyl(methyl)amino]hex-4-en-3-one.
What is the SMILES notation for (E)-6-[2-fluoroethyl(methyl)amino]hex-4-en-3-one?
The canonical SMILES for (E)-6-[2-fluoroethyl(methyl)amino]hex-4-en-3-one is CCC(=O)/C=C/CN(C)CCF.
What is the InChIKey of (E)-6-[2-fluoroethyl(methyl)amino]hex-4-en-3-one?
The InChIKey is KKVQPOMHMLAZBA-SNAWJCMRSA-N. The full InChI is InChI=1S/C9H16FNO/c1-3-9(12)5-4-7-11(2)8-6-10/h4-5H,3,6-8H2,1-2H3/b5-4+.
What are the key properties of (E)-6-[2-fluoroethyl(methyl)amino]hex-4-en-3-one?
(E)-6-[2-fluoroethyl(methyl)amino]hex-4-en-3-one has a molecular weight of 173.23 g/mol, XLogP of 1.42, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-6-[2-fluoroethyl(methyl)amino]hex-4-en-3-one is sourced from PubChem (CID 135175894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).