1-[3-(difluoromethyl)morpholin-4-yl]prop-2-en-1-one

C8H11F2NO2 — CID 171499404

IUPAC1-[3-(difluoromethyl)morpholin-4-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCOCC1C(F)F
InChIInChI=1S/C8H11F2NO2/c1-2-7(12)11-3-4-13-5-6(11)8(9)10/h2,6,8H,1,3-5H2
InChIKeyAZXMEBFROZPPJZ-UHFFFAOYSA-N
MW191.18 g/mol
LogP0.66
Rot. Bonds2

About 1-[3-(difluoromethyl)morpholin-4-yl]prop-2-en-1-one

1-[3-(difluoromethyl)morpholin-4-yl]prop-2-en-1-one (PubChem CID 171499404) has the molecular formula C8H11F2NO2 and a molecular weight of 191.18 g/mol. Its IUPAC name is 1-[3-(difluoromethyl)morpholin-4-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[3-(difluoromethyl)morpholin-4-yl]prop-2-en-1-one
PubChem CID171499404
Molecular FormulaC8H11F2NO2
Molecular Weight191.18 g/mol
Exact Mass191.08
IUPAC Name1-[3-(difluoromethyl)morpholin-4-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCOCC1C(F)F
InChIInChI=1S/C8H11F2NO2/c1-2-7(12)11-3-4-13-5-6(11)8(9)10/h2,6,8H,1,3-5H2
InChIKeyAZXMEBFROZPPJZ-UHFFFAOYSA-N
XLogP0.66
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.18
LogP ≤ 50.66
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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Frequently Asked Questions

What is the IUPAC name of 1-[3-(difluoromethyl)morpholin-4-yl]prop-2-en-1-one?
The IUPAC name of 1-[3-(difluoromethyl)morpholin-4-yl]prop-2-en-1-one (CID 171499404) is 1-[3-(difluoromethyl)morpholin-4-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[3-(difluoromethyl)morpholin-4-yl]prop-2-en-1-one?
The canonical SMILES for 1-[3-(difluoromethyl)morpholin-4-yl]prop-2-en-1-one is C=CC(=O)N1CCOCC1C(F)F.
What is the InChIKey of 1-[3-(difluoromethyl)morpholin-4-yl]prop-2-en-1-one?
The InChIKey is AZXMEBFROZPPJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11F2NO2/c1-2-7(12)11-3-4-13-5-6(11)8(9)10/h2,6,8H,1,3-5H2.
What are the key properties of 1-[3-(difluoromethyl)morpholin-4-yl]prop-2-en-1-one?
1-[3-(difluoromethyl)morpholin-4-yl]prop-2-en-1-one has a molecular weight of 191.18 g/mol, XLogP of 0.66, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(difluoromethyl)morpholin-4-yl]prop-2-en-1-one is sourced from PubChem (CID 171499404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).