1-[5-fluoro-3-[(1R)-1-phenylethyl]imidazol-4-yl]-2,2-dimethoxyethanone

C15H17FN2O3 — CID 167321275

IUPAC1-[5-fluoro-3-[(1R)-1-phenylethyl]imidazol-4-yl]-2,2-dimethoxyethanone
SMILESCOC(OC)C(=O)c1c(F)ncn1[C@H](C)c1ccccc1
InChIInChI=1S/C15H17FN2O3/c1-10(11-7-5-4-6-8-11)18-9-17-14(16)12(18)13(19)15(20-2)21-3/h4-10,15H,1-3H3/t10-/m1/s1
InChIKeyBPRUVNFPLCMBOH-SNVBAGLBSA-N
MW292.31 g/mol
LogP2.43
Rot. Bonds6

About 1-[5-fluoro-3-[(1R)-1-phenylethyl]imidazol-4-yl]-2,2-dimethoxyethanone

1-[5-fluoro-3-[(1R)-1-phenylethyl]imidazol-4-yl]-2,2-dimethoxyethanone (PubChem CID 167321275) has the molecular formula C15H17FN2O3 and a molecular weight of 292.31 g/mol. Its IUPAC name is 1-[5-fluoro-3-[(1R)-1-phenylethyl]imidazol-4-yl]-2,2-dimethoxyethanone.

Molecular Properties

Compound Name1-[5-fluoro-3-[(1R)-1-phenylethyl]imidazol-4-yl]-2,2-dimethoxyethanone
PubChem CID167321275
Molecular FormulaC15H17FN2O3
Molecular Weight292.31 g/mol
Exact Mass292.12
IUPAC Name1-[5-fluoro-3-[(1R)-1-phenylethyl]imidazol-4-yl]-2,2-dimethoxyethanone
SMILESCOC(OC)C(=O)c1c(F)ncn1[C@H](C)c1ccccc1
InChIInChI=1S/C15H17FN2O3/c1-10(11-7-5-4-6-8-11)18-9-17-14(16)12(18)13(19)15(20-2)21-3/h4-10,15H,1-3H3/t10-/m1/s1
InChIKeyBPRUVNFPLCMBOH-SNVBAGLBSA-N
XLogP2.43
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.31
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[5-fluoro-3-[(1R)-1-phenylethyl]imidazol-4-yl]-2,2-dimethoxyethanone?
The IUPAC name of 1-[5-fluoro-3-[(1R)-1-phenylethyl]imidazol-4-yl]-2,2-dimethoxyethanone (CID 167321275) is 1-[5-fluoro-3-[(1R)-1-phenylethyl]imidazol-4-yl]-2,2-dimethoxyethanone.
What is the SMILES notation for 1-[5-fluoro-3-[(1R)-1-phenylethyl]imidazol-4-yl]-2,2-dimethoxyethanone?
The canonical SMILES for 1-[5-fluoro-3-[(1R)-1-phenylethyl]imidazol-4-yl]-2,2-dimethoxyethanone is COC(OC)C(=O)c1c(F)ncn1[C@H](C)c1ccccc1.
What is the InChIKey of 1-[5-fluoro-3-[(1R)-1-phenylethyl]imidazol-4-yl]-2,2-dimethoxyethanone?
The InChIKey is BPRUVNFPLCMBOH-SNVBAGLBSA-N. The full InChI is InChI=1S/C15H17FN2O3/c1-10(11-7-5-4-6-8-11)18-9-17-14(16)12(18)13(19)15(20-2)21-3/h4-10,15H,1-3H3/t10-/m1/s1.
What are the key properties of 1-[5-fluoro-3-[(1R)-1-phenylethyl]imidazol-4-yl]-2,2-dimethoxyethanone?
1-[5-fluoro-3-[(1R)-1-phenylethyl]imidazol-4-yl]-2,2-dimethoxyethanone has a molecular weight of 292.31 g/mol, XLogP of 2.43, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-fluoro-3-[(1R)-1-phenylethyl]imidazol-4-yl]-2,2-dimethoxyethanone is sourced from PubChem (CID 167321275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).