1-[3-[(1R)-1-(4-fluorophenyl)ethyl]imidazol-4-yl]prop-2-en-1-one

C14H13FN2O — CID 118230742

IUPAC1-[3-[(1R)-1-(4-fluorophenyl)ethyl]imidazol-4-yl]prop-2-en-1-one
SMILESC=CC(=O)c1cncn1[C@H](C)c1ccc(F)cc1
InChIInChI=1S/C14H13FN2O/c1-3-14(18)13-8-16-9-17(13)10(2)11-4-6-12(15)7-5-11/h3-10H,1H2,2H3/t10-/m1/s1
InChIKeyBFXUQGIXLVPAHO-SNVBAGLBSA-N
MW244.27 g/mol
LogP3.00
Rot. Bonds4

About 1-[3-[(1R)-1-(4-fluorophenyl)ethyl]imidazol-4-yl]prop-2-en-1-one

1-[3-[(1R)-1-(4-fluorophenyl)ethyl]imidazol-4-yl]prop-2-en-1-one (PubChem CID 118230742) has the molecular formula C14H13FN2O and a molecular weight of 244.27 g/mol. Its IUPAC name is 1-[3-[(1R)-1-(4-fluorophenyl)ethyl]imidazol-4-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[3-[(1R)-1-(4-fluorophenyl)ethyl]imidazol-4-yl]prop-2-en-1-one
PubChem CID118230742
Molecular FormulaC14H13FN2O
Molecular Weight244.27 g/mol
Exact Mass244.10
IUPAC Name1-[3-[(1R)-1-(4-fluorophenyl)ethyl]imidazol-4-yl]prop-2-en-1-one
SMILESC=CC(=O)c1cncn1[C@H](C)c1ccc(F)cc1
InChIInChI=1S/C14H13FN2O/c1-3-14(18)13-8-16-9-17(13)10(2)11-4-6-12(15)7-5-11/h3-10H,1H2,2H3/t10-/m1/s1
InChIKeyBFXUQGIXLVPAHO-SNVBAGLBSA-N
XLogP3.00
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.27
LogP ≤ 53.00
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 1-[3-[(1R)-1-(4-fluorophenyl)ethyl]imidazol-4-yl]prop-2-en-1-one?
The IUPAC name of 1-[3-[(1R)-1-(4-fluorophenyl)ethyl]imidazol-4-yl]prop-2-en-1-one (CID 118230742) is 1-[3-[(1R)-1-(4-fluorophenyl)ethyl]imidazol-4-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[3-[(1R)-1-(4-fluorophenyl)ethyl]imidazol-4-yl]prop-2-en-1-one?
The canonical SMILES for 1-[3-[(1R)-1-(4-fluorophenyl)ethyl]imidazol-4-yl]prop-2-en-1-one is C=CC(=O)c1cncn1[C@H](C)c1ccc(F)cc1.
What is the InChIKey of 1-[3-[(1R)-1-(4-fluorophenyl)ethyl]imidazol-4-yl]prop-2-en-1-one?
The InChIKey is BFXUQGIXLVPAHO-SNVBAGLBSA-N. The full InChI is InChI=1S/C14H13FN2O/c1-3-14(18)13-8-16-9-17(13)10(2)11-4-6-12(15)7-5-11/h3-10H,1H2,2H3/t10-/m1/s1.
What are the key properties of 1-[3-[(1R)-1-(4-fluorophenyl)ethyl]imidazol-4-yl]prop-2-en-1-one?
1-[3-[(1R)-1-(4-fluorophenyl)ethyl]imidazol-4-yl]prop-2-en-1-one has a molecular weight of 244.27 g/mol, XLogP of 3.00, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(1R)-1-(4-fluorophenyl)ethyl]imidazol-4-yl]prop-2-en-1-one is sourced from PubChem (CID 118230742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).