(E)-4-[4-(3,3-difluorobutyl)morpholin-3-yl]but-3-en-2-one

C12H19F2NO2 — CID 177231829

IUPAC(E)-4-[4-(3,3-difluorobutyl)morpholin-3-yl]but-3-en-2-one
SMILESCC(=O)/C=C/C1COCCN1CCC(C)(F)F
InChIInChI=1S/C12H19F2NO2/c1-10(16)3-4-11-9-17-8-7-15(11)6-5-12(2,13)14/h3-4,11H,5-9H2,1-2H3/b4-3+
InChIKeySIOHOMNJUYXNFX-ONEGZZNKSA-N
MW247.28 g/mol
LogP1.88
Rot. Bonds5

About (E)-4-[4-(3,3-difluorobutyl)morpholin-3-yl]but-3-en-2-one

(E)-4-[4-(3,3-difluorobutyl)morpholin-3-yl]but-3-en-2-one (PubChem CID 177231829) has the molecular formula C12H19F2NO2 and a molecular weight of 247.28 g/mol. Its IUPAC name is (E)-4-[4-(3,3-difluorobutyl)morpholin-3-yl]but-3-en-2-one.

Molecular Properties

Compound Name(E)-4-[4-(3,3-difluorobutyl)morpholin-3-yl]but-3-en-2-one
PubChem CID177231829
Molecular FormulaC12H19F2NO2
Molecular Weight247.28 g/mol
Exact Mass247.14
IUPAC Name(E)-4-[4-(3,3-difluorobutyl)morpholin-3-yl]but-3-en-2-one
SMILESCC(=O)/C=C/C1COCCN1CCC(C)(F)F
InChIInChI=1S/C12H19F2NO2/c1-10(16)3-4-11-9-17-8-7-15(11)6-5-12(2,13)14/h3-4,11H,5-9H2,1-2H3/b4-3+
InChIKeySIOHOMNJUYXNFX-ONEGZZNKSA-N
XLogP1.88
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.28
LogP ≤ 51.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (E)-4-[4-(3,3-difluorobutyl)morpholin-3-yl]but-3-en-2-one with MolForge

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Related Compounds

(3S)-4-(2-methylpropyl)morpholine-3-carbaldehyde
CID 175315044
ethyl 4-(3-formylmorpholin-4-yl)butanoate
CID 170430056
3-formyl-N-methylmorpholine-4-carboxamide
CID 176672537
(3S)-3-[(2R)-2-hydroxypropyl]-N-(3,3,3-trifluoropropyl)morpholine-4-carboxamide
CID 99855644
3-(trifluoromethyl)morpholine-4-carboxamide
CID 155634360
2,2-dimethyl-1-[(3S)-3-(2-oxopropyl)morpholin-4-yl]propan-1-one
CID 135302141
1-[(3R)-3-[(tert-butylamino)methyl]morpholin-4-yl]ethanone
CID 162424231
3-(3-methylmorpholin-4-yl)propanoic acid
CID 43542324
1-amino-2-methyl-6-(3-methylmorpholin-4-yl)hexan-2-ol
CID 64821780
2,2-dimethyl-4-(3-methylmorpholin-4-yl)butanimidamide
CID 65250968
tert-butyl (3R)-3-[(E)-3-methylsulfonyloxyprop-1-enyl]morpholine-4-carboxylate
CID 87947287
2-[(3-ethylmorpholin-4-yl)methyl]-3,3,3-trifluoropropanoic acid
CID 80997073

Frequently Asked Questions

What is the IUPAC name of (E)-4-[4-(3,3-difluorobutyl)morpholin-3-yl]but-3-en-2-one?
The IUPAC name of (E)-4-[4-(3,3-difluorobutyl)morpholin-3-yl]but-3-en-2-one (CID 177231829) is (E)-4-[4-(3,3-difluorobutyl)morpholin-3-yl]but-3-en-2-one.
What is the SMILES notation for (E)-4-[4-(3,3-difluorobutyl)morpholin-3-yl]but-3-en-2-one?
The canonical SMILES for (E)-4-[4-(3,3-difluorobutyl)morpholin-3-yl]but-3-en-2-one is CC(=O)/C=C/C1COCCN1CCC(C)(F)F.
What is the InChIKey of (E)-4-[4-(3,3-difluorobutyl)morpholin-3-yl]but-3-en-2-one?
The InChIKey is SIOHOMNJUYXNFX-ONEGZZNKSA-N. The full InChI is InChI=1S/C12H19F2NO2/c1-10(16)3-4-11-9-17-8-7-15(11)6-5-12(2,13)14/h3-4,11H,5-9H2,1-2H3/b4-3+.
What are the key properties of (E)-4-[4-(3,3-difluorobutyl)morpholin-3-yl]but-3-en-2-one?
(E)-4-[4-(3,3-difluorobutyl)morpholin-3-yl]but-3-en-2-one has a molecular weight of 247.28 g/mol, XLogP of 1.88, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[4-(3,3-difluorobutyl)morpholin-3-yl]but-3-en-2-one is sourced from PubChem (CID 177231829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).