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

C12H18FN3O — CID 58127046

IUPAC(Z)-3-(dimethylamino)-2-fluoro-1-(2-methyl-3-propan-2-ylimidazol-4-yl)prop-2-en-1-one
SMILESCc1ncc(C(=O)/C(F)=C/N(C)C)n1C(C)C
InChIInChI=1S/C12H18FN3O/c1-8(2)16-9(3)14-6-11(16)12(17)10(13)7-15(4)5/h6-8H,1-5H3/b10-7-
InChIKeyJPZFMJXHRIOKBX-YFHOEESVSA-N
MW239.29 g/mol
LogP2.33
Rot. Bonds4

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

(Z)-3-(dimethylamino)-2-fluoro-1-(2-methyl-3-propan-2-ylimidazol-4-yl)prop-2-en-1-one (PubChem CID 58127046) has the molecular formula C12H18FN3O and a molecular weight of 239.29 g/mol. Its IUPAC name is (Z)-3-(dimethylamino)-2-fluoro-1-(2-methyl-3-propan-2-ylimidazol-4-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(Z)-3-(dimethylamino)-2-fluoro-1-(2-methyl-3-propan-2-ylimidazol-4-yl)prop-2-en-1-one
PubChem CID58127046
Molecular FormulaC12H18FN3O
Molecular Weight239.29 g/mol
Exact Mass239.14
IUPAC Name(Z)-3-(dimethylamino)-2-fluoro-1-(2-methyl-3-propan-2-ylimidazol-4-yl)prop-2-en-1-one
SMILESCc1ncc(C(=O)/C(F)=C/N(C)C)n1C(C)C
InChIInChI=1S/C12H18FN3O/c1-8(2)16-9(3)14-6-11(16)12(17)10(13)7-15(4)5/h6-8H,1-5H3/b10-7-
InChIKeyJPZFMJXHRIOKBX-YFHOEESVSA-N
XLogP2.33
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 ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 (Z)-3-(dimethylamino)-2-fluoro-1-(2-methyl-3-propan-2-ylimidazol-4-yl)prop-2-en-1-one?
The IUPAC name of (Z)-3-(dimethylamino)-2-fluoro-1-(2-methyl-3-propan-2-ylimidazol-4-yl)prop-2-en-1-one (CID 58127046) is (Z)-3-(dimethylamino)-2-fluoro-1-(2-methyl-3-propan-2-ylimidazol-4-yl)prop-2-en-1-one.
What is the SMILES notation for (Z)-3-(dimethylamino)-2-fluoro-1-(2-methyl-3-propan-2-ylimidazol-4-yl)prop-2-en-1-one?
The canonical SMILES for (Z)-3-(dimethylamino)-2-fluoro-1-(2-methyl-3-propan-2-ylimidazol-4-yl)prop-2-en-1-one is Cc1ncc(C(=O)/C(F)=C/N(C)C)n1C(C)C.
What is the InChIKey of (Z)-3-(dimethylamino)-2-fluoro-1-(2-methyl-3-propan-2-ylimidazol-4-yl)prop-2-en-1-one?
The InChIKey is JPZFMJXHRIOKBX-YFHOEESVSA-N. The full InChI is InChI=1S/C12H18FN3O/c1-8(2)16-9(3)14-6-11(16)12(17)10(13)7-15(4)5/h6-8H,1-5H3/b10-7-.
What are the key properties of (Z)-3-(dimethylamino)-2-fluoro-1-(2-methyl-3-propan-2-ylimidazol-4-yl)prop-2-en-1-one?
(Z)-3-(dimethylamino)-2-fluoro-1-(2-methyl-3-propan-2-ylimidazol-4-yl)prop-2-en-1-one has a molecular weight of 239.29 g/mol, XLogP of 2.33, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(dimethylamino)-2-fluoro-1-(2-methyl-3-propan-2-ylimidazol-4-yl)prop-2-en-1-one is sourced from PubChem (CID 58127046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).