3-(dimethylamino)-2-fluoro-3-(2-methyl-3-propan-2-ylimidazol-4-yl)prop-1-en-1-one

C12H18FN3O — CID 87484073

IUPAC3-(dimethylamino)-2-fluoro-3-(2-methyl-3-propan-2-ylimidazol-4-yl)prop-1-en-1-one
SMILESCc1ncc(C(C(F)=C=O)N(C)C)n1C(C)C
InChIInChI=1S/C12H18FN3O/c1-8(2)16-9(3)14-6-11(16)12(15(4)5)10(13)7-17/h6,8,12H,1-5H3
InChIKeyREIIMCBEGPNEMJ-UHFFFAOYSA-N
MW239.29 g/mol
LogP2.06
Rot. Bonds4

About 3-(dimethylamino)-2-fluoro-3-(2-methyl-3-propan-2-ylimidazol-4-yl)prop-1-en-1-one

3-(dimethylamino)-2-fluoro-3-(2-methyl-3-propan-2-ylimidazol-4-yl)prop-1-en-1-one (PubChem CID 87484073) has the molecular formula C12H18FN3O and a molecular weight of 239.29 g/mol. Its IUPAC name is 3-(dimethylamino)-2-fluoro-3-(2-methyl-3-propan-2-ylimidazol-4-yl)prop-1-en-1-one.

Molecular Properties

Compound Name3-(dimethylamino)-2-fluoro-3-(2-methyl-3-propan-2-ylimidazol-4-yl)prop-1-en-1-one
PubChem CID87484073
Molecular FormulaC12H18FN3O
Molecular Weight239.29 g/mol
Exact Mass239.14
IUPAC Name3-(dimethylamino)-2-fluoro-3-(2-methyl-3-propan-2-ylimidazol-4-yl)prop-1-en-1-one
SMILESCc1ncc(C(C(F)=C=O)N(C)C)n1C(C)C
InChIInChI=1S/C12H18FN3O/c1-8(2)16-9(3)14-6-11(16)12(15(4)5)10(13)7-17/h6,8,12H,1-5H3
InChIKeyREIIMCBEGPNEMJ-UHFFFAOYSA-N
XLogP2.06
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.29
LogP ≤ 52.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-Butyl-4-ethylimidazole
CID 15643148
4-Ethyl-1-isopropyl-1H-imidazole
CID 45087745
2-Fluoro-1,4-bis(prop-2-enyl)imidazole
CID 20432369
5-(Diethylaminomethyl)-2-methylimidazole-1-sulfinyl fluoride
CID 53791643
5-[1-(Diethylamino)ethyl]-2-ethylimidazole-1-sulfinyl fluoride
CID 53849146
5-[1-(Dimethylamino)propyl]-2-propylimidazole-1-sulfinyl fluoride
CID 53953056
5-[1-(Dimethylamino)ethyl]-2-ethylimidazole-1-sulfinyl fluoride
CID 54282232
4-(Diethylaminomethyl)-2-methylimidazole-1-sulfinyl fluoride
CID 54418187
4-[1-[Bis(2-methoxyethyl)amino]ethyl]-2-ethylimidazole-1-sulfinyl fluoride
CID 54505841
1-[3-Ethyl-2-(2,2,2-trifluoroethoxy)imidazol-4-yl]ethanamine
CID 57782233
(2Z)-3-(dimethylamino)-2-fluoro-1-(1-isopropyl-2-methyl-1H-imidazol-5-yl)prop-2-en-1-one
CID 58127046
5-Ethyl-1-methyl-2-(2,2,2-trifluoroethyl)imidazole
CID 59746127

Frequently Asked Questions

What is the IUPAC name of 3-(dimethylamino)-2-fluoro-3-(2-methyl-3-propan-2-ylimidazol-4-yl)prop-1-en-1-one?
The IUPAC name of 3-(dimethylamino)-2-fluoro-3-(2-methyl-3-propan-2-ylimidazol-4-yl)prop-1-en-1-one (CID 87484073) is 3-(dimethylamino)-2-fluoro-3-(2-methyl-3-propan-2-ylimidazol-4-yl)prop-1-en-1-one.
What is the SMILES notation for 3-(dimethylamino)-2-fluoro-3-(2-methyl-3-propan-2-ylimidazol-4-yl)prop-1-en-1-one?
The canonical SMILES for 3-(dimethylamino)-2-fluoro-3-(2-methyl-3-propan-2-ylimidazol-4-yl)prop-1-en-1-one is Cc1ncc(C(C(F)=C=O)N(C)C)n1C(C)C.
What is the InChIKey of 3-(dimethylamino)-2-fluoro-3-(2-methyl-3-propan-2-ylimidazol-4-yl)prop-1-en-1-one?
The InChIKey is REIIMCBEGPNEMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18FN3O/c1-8(2)16-9(3)14-6-11(16)12(15(4)5)10(13)7-17/h6,8,12H,1-5H3.
What are the key properties of 3-(dimethylamino)-2-fluoro-3-(2-methyl-3-propan-2-ylimidazol-4-yl)prop-1-en-1-one?
3-(dimethylamino)-2-fluoro-3-(2-methyl-3-propan-2-ylimidazol-4-yl)prop-1-en-1-one has a molecular weight of 239.29 g/mol, XLogP of 2.06, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(dimethylamino)-2-fluoro-3-(2-methyl-3-propan-2-ylimidazol-4-yl)prop-1-en-1-one is sourced from PubChem (CID 87484073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).