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

C11H15F2N3O — CID 87715526

IUPAC2-[2-(difluoromethyl)-3-ethylimidazol-4-yl]-3-(dimethylamino)prop-1-en-1-one
SMILESCCn1c(C(=C=O)CN(C)C)cnc1C(F)F
InChIInChI=1S/C11H15F2N3O/c1-4-16-9(5-14-11(16)10(12)13)8(7-17)6-15(2)3/h5,10H,4,6H2,1-3H3
InChIKeyHYQMGTBXUIKVAF-UHFFFAOYSA-N
MW243.26 g/mol
LogP1.62
Rot. Bonds5

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

2-[2-(difluoromethyl)-3-ethylimidazol-4-yl]-3-(dimethylamino)prop-1-en-1-one (PubChem CID 87715526) has the molecular formula C11H15F2N3O and a molecular weight of 243.26 g/mol. Its IUPAC name is 2-[2-(difluoromethyl)-3-ethylimidazol-4-yl]-3-(dimethylamino)prop-1-en-1-one.

Molecular Properties

Compound Name2-[2-(difluoromethyl)-3-ethylimidazol-4-yl]-3-(dimethylamino)prop-1-en-1-one
PubChem CID87715526
Molecular FormulaC11H15F2N3O
Molecular Weight243.26 g/mol
Exact Mass243.12
IUPAC Name2-[2-(difluoromethyl)-3-ethylimidazol-4-yl]-3-(dimethylamino)prop-1-en-1-one
SMILESCCn1c(C(=C=O)CN(C)C)cnc1C(F)F
InChIInChI=1S/C11H15F2N3O/c1-4-16-9(5-14-11(16)10(12)13)8(7-17)6-15(2)3/h5,10H,4,6H2,1-3H3
InChIKeyHYQMGTBXUIKVAF-UHFFFAOYSA-N
XLogP1.62
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.26
LogP ≤ 51.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(difluoromethyl)-3-ethylimidazol-4-yl]-3-(dimethylamino)prop-1-en-1-one?
The IUPAC name of 2-[2-(difluoromethyl)-3-ethylimidazol-4-yl]-3-(dimethylamino)prop-1-en-1-one (CID 87715526) is 2-[2-(difluoromethyl)-3-ethylimidazol-4-yl]-3-(dimethylamino)prop-1-en-1-one.
What is the SMILES notation for 2-[2-(difluoromethyl)-3-ethylimidazol-4-yl]-3-(dimethylamino)prop-1-en-1-one?
The canonical SMILES for 2-[2-(difluoromethyl)-3-ethylimidazol-4-yl]-3-(dimethylamino)prop-1-en-1-one is CCn1c(C(=C=O)CN(C)C)cnc1C(F)F.
What is the InChIKey of 2-[2-(difluoromethyl)-3-ethylimidazol-4-yl]-3-(dimethylamino)prop-1-en-1-one?
The InChIKey is HYQMGTBXUIKVAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15F2N3O/c1-4-16-9(5-14-11(16)10(12)13)8(7-17)6-15(2)3/h5,10H,4,6H2,1-3H3.
What are the key properties of 2-[2-(difluoromethyl)-3-ethylimidazol-4-yl]-3-(dimethylamino)prop-1-en-1-one?
2-[2-(difluoromethyl)-3-ethylimidazol-4-yl]-3-(dimethylamino)prop-1-en-1-one has a molecular weight of 243.26 g/mol, XLogP of 1.62, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(difluoromethyl)-3-ethylimidazol-4-yl]-3-(dimethylamino)prop-1-en-1-one is sourced from PubChem (CID 87715526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).