ethane;(E)-5-[2-fluoroethyl(methyl)amino]pent-3-en-2-one

C10H20FNO — CID 177231663

IUPACethane;(E)-5-[2-fluoroethyl(methyl)amino]pent-3-en-2-one
SMILESCC.CC(=O)/C=C/CN(C)CCF
InChIInChI=1S/C8H14FNO.C2H6/c1-8(11)4-3-6-10(2)7-5-9;1-2/h3-4H,5-7H2,1-2H3;1-2H3/b4-3+;
InChIKeyDRBQVQBHLGOBOD-BJILWQEISA-N
MW189.27 g/mol
LogP2.06
Rot. Bonds5

About ethane;(E)-5-[2-fluoroethyl(methyl)amino]pent-3-en-2-one

ethane;(E)-5-[2-fluoroethyl(methyl)amino]pent-3-en-2-one (PubChem CID 177231663) has the molecular formula C10H20FNO and a molecular weight of 189.27 g/mol. Its IUPAC name is ethane;(E)-5-[2-fluoroethyl(methyl)amino]pent-3-en-2-one.

Molecular Properties

Compound Nameethane;(E)-5-[2-fluoroethyl(methyl)amino]pent-3-en-2-one
PubChem CID177231663
Molecular FormulaC10H20FNO
Molecular Weight189.27 g/mol
Exact Mass189.15
IUPAC Nameethane;(E)-5-[2-fluoroethyl(methyl)amino]pent-3-en-2-one
SMILESCC.CC(=O)/C=C/CN(C)CCF
InChIInChI=1S/C8H14FNO.C2H6/c1-8(11)4-3-6-10(2)7-5-9;1-2/h3-4H,5-7H2,1-2H3;1-2H3/b4-3+;
InChIKeyDRBQVQBHLGOBOD-BJILWQEISA-N
XLogP2.06
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.27
LogP ≤ 52.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze ethane;(E)-5-[2-fluoroethyl(methyl)amino]pent-3-en-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(E)-5-[2-fluoroethyl(methyl)amino]pent-3-en-2-one
CID 142388492
(E)-5-[tert-butyl(methyl)amino]pent-3-en-2-one;ethane
CID 177230632
(E)-5-[cyclopropylmethyl(methyl)amino]pent-3-en-2-one
CID 177230684
(E)-5-[methyl-[3-(oxiran-2-yl)butyl]amino]pent-3-en-2-one
CID 174357967
4-[methyl(propyl)amino]but-2-enoic acid
CID 76941132
ethane;(E)-5-(N-methylanilino)pent-3-en-2-one
CID 177230438
(E)-4-[3-(dimethylamino)propyl-methylamino]but-2-enoic acid
CID 63693869
ethyl (E)-4-[3-aminopropyl(methyl)amino]but-2-enoate
CID 115319155
ethyl (E)-4-[methyl(propyl)amino]but-2-enoate
CID 80549164
(Z)-6-(dimethylamino)-1-[methyl(4-oxopent-2-ynyl)amino]hex-4-en-3-one
CID 167080152
2-fluoro-N-(fluoromethyl)-N-methylethanamine;hydrochloride
CID 18002375
(E)-4-[ethyl(methyl)amino]but-2-enoyl iodide
CID 118400736

Frequently Asked Questions

What is the IUPAC name of ethane;(E)-5-[2-fluoroethyl(methyl)amino]pent-3-en-2-one?
The IUPAC name of ethane;(E)-5-[2-fluoroethyl(methyl)amino]pent-3-en-2-one (CID 177231663) is ethane;(E)-5-[2-fluoroethyl(methyl)amino]pent-3-en-2-one.
What is the SMILES notation for ethane;(E)-5-[2-fluoroethyl(methyl)amino]pent-3-en-2-one?
The canonical SMILES for ethane;(E)-5-[2-fluoroethyl(methyl)amino]pent-3-en-2-one is CC.CC(=O)/C=C/CN(C)CCF.
What is the InChIKey of ethane;(E)-5-[2-fluoroethyl(methyl)amino]pent-3-en-2-one?
The InChIKey is DRBQVQBHLGOBOD-BJILWQEISA-N. The full InChI is InChI=1S/C8H14FNO.C2H6/c1-8(11)4-3-6-10(2)7-5-9;1-2/h3-4H,5-7H2,1-2H3;1-2H3/b4-3+;.
What are the key properties of ethane;(E)-5-[2-fluoroethyl(methyl)amino]pent-3-en-2-one?
ethane;(E)-5-[2-fluoroethyl(methyl)amino]pent-3-en-2-one has a molecular weight of 189.27 g/mol, XLogP of 2.06, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(E)-5-[2-fluoroethyl(methyl)amino]pent-3-en-2-one is sourced from PubChem (CID 177231663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).