2-fluoro-N,N-dimethyl-3-(2-methyl-3-propan-2-ylimidazol-4-yl)prop-2-enamide

C12H18FN3O — CID 66640194

IUPAC2-fluoro-N,N-dimethyl-3-(2-methyl-3-propan-2-ylimidazol-4-yl)prop-2-enamide
SMILESCc1ncc(C=C(F)C(=O)N(C)C)n1C(C)C
InChIInChI=1S/C12H18FN3O/c1-8(2)16-9(3)14-7-10(16)6-11(13)12(17)15(4)5/h6-8H,1-5H3
InChIKeyRXBZTYMDTRRQTP-UHFFFAOYSA-N
MW239.29 g/mol
LogP2.17
Rot. Bonds3

About 2-fluoro-N,N-dimethyl-3-(2-methyl-3-propan-2-ylimidazol-4-yl)prop-2-enamide

2-fluoro-N,N-dimethyl-3-(2-methyl-3-propan-2-ylimidazol-4-yl)prop-2-enamide (PubChem CID 66640194) has the molecular formula C12H18FN3O and a molecular weight of 239.29 g/mol. Its IUPAC name is 2-fluoro-N,N-dimethyl-3-(2-methyl-3-propan-2-ylimidazol-4-yl)prop-2-enamide.

Molecular Properties

Compound Name2-fluoro-N,N-dimethyl-3-(2-methyl-3-propan-2-ylimidazol-4-yl)prop-2-enamide
PubChem CID66640194
Molecular FormulaC12H18FN3O
Molecular Weight239.29 g/mol
Exact Mass239.14
IUPAC Name2-fluoro-N,N-dimethyl-3-(2-methyl-3-propan-2-ylimidazol-4-yl)prop-2-enamide
SMILESCc1ncc(C=C(F)C(=O)N(C)C)n1C(C)C
InChIInChI=1S/C12H18FN3O/c1-8(2)16-9(3)14-7-10(16)6-11(13)12(17)15(4)5/h6-8H,1-5H3
InChIKeyRXBZTYMDTRRQTP-UHFFFAOYSA-N
XLogP2.17
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.29
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 2-fluoro-N,N-dimethyl-3-(2-methyl-3-propan-2-ylimidazol-4-yl)prop-2-enamide?
The IUPAC name of 2-fluoro-N,N-dimethyl-3-(2-methyl-3-propan-2-ylimidazol-4-yl)prop-2-enamide (CID 66640194) is 2-fluoro-N,N-dimethyl-3-(2-methyl-3-propan-2-ylimidazol-4-yl)prop-2-enamide.
What is the SMILES notation for 2-fluoro-N,N-dimethyl-3-(2-methyl-3-propan-2-ylimidazol-4-yl)prop-2-enamide?
The canonical SMILES for 2-fluoro-N,N-dimethyl-3-(2-methyl-3-propan-2-ylimidazol-4-yl)prop-2-enamide is Cc1ncc(C=C(F)C(=O)N(C)C)n1C(C)C.
What is the InChIKey of 2-fluoro-N,N-dimethyl-3-(2-methyl-3-propan-2-ylimidazol-4-yl)prop-2-enamide?
The InChIKey is RXBZTYMDTRRQTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18FN3O/c1-8(2)16-9(3)14-7-10(16)6-11(13)12(17)15(4)5/h6-8H,1-5H3.
What are the key properties of 2-fluoro-N,N-dimethyl-3-(2-methyl-3-propan-2-ylimidazol-4-yl)prop-2-enamide?
2-fluoro-N,N-dimethyl-3-(2-methyl-3-propan-2-ylimidazol-4-yl)prop-2-enamide has a molecular weight of 239.29 g/mol, XLogP of 2.17, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-N,N-dimethyl-3-(2-methyl-3-propan-2-ylimidazol-4-yl)prop-2-enamide is sourced from PubChem (CID 66640194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).