1-[(4-bromo-2-fluorophenyl)methyl]-3-propan-2-ylimidazol-2-one

C13H14BrFN2O — CID 80582162

IUPAC1-[(4-bromo-2-fluorophenyl)methyl]-3-propan-2-ylimidazol-2-one
SMILESCC(C)n1ccn(Cc2ccc(Br)cc2F)c1=O
InChIInChI=1S/C13H14BrFN2O/c1-9(2)17-6-5-16(13(17)18)8-10-3-4-11(14)7-12(10)15/h3-7,9H,8H2,1-2H3
InChIKeyCURZVUBADMWJOC-UHFFFAOYSA-N
MW313.17 g/mol
LogP3.18
Rot. Bonds3

About 1-[(4-bromo-2-fluorophenyl)methyl]-3-propan-2-ylimidazol-2-one

1-[(4-bromo-2-fluorophenyl)methyl]-3-propan-2-ylimidazol-2-one (PubChem CID 80582162) has the molecular formula C13H14BrFN2O and a molecular weight of 313.17 g/mol. Its IUPAC name is 1-[(4-bromo-2-fluorophenyl)methyl]-3-propan-2-ylimidazol-2-one.

Molecular Properties

Compound Name1-[(4-bromo-2-fluorophenyl)methyl]-3-propan-2-ylimidazol-2-one
PubChem CID80582162
Molecular FormulaC13H14BrFN2O
Molecular Weight313.17 g/mol
Exact Mass312.03
IUPAC Name1-[(4-bromo-2-fluorophenyl)methyl]-3-propan-2-ylimidazol-2-one
SMILESCC(C)n1ccn(Cc2ccc(Br)cc2F)c1=O
InChIInChI=1S/C13H14BrFN2O/c1-9(2)17-6-5-16(13(17)18)8-10-3-4-11(14)7-12(10)15/h3-7,9H,8H2,1-2H3
InChIKeyCURZVUBADMWJOC-UHFFFAOYSA-N
XLogP3.18
TPSA26.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.17
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-bromo-2-fluorophenyl)methyl]-3-propan-2-ylimidazol-2-one?
The IUPAC name of 1-[(4-bromo-2-fluorophenyl)methyl]-3-propan-2-ylimidazol-2-one (CID 80582162) is 1-[(4-bromo-2-fluorophenyl)methyl]-3-propan-2-ylimidazol-2-one.
What is the SMILES notation for 1-[(4-bromo-2-fluorophenyl)methyl]-3-propan-2-ylimidazol-2-one?
The canonical SMILES for 1-[(4-bromo-2-fluorophenyl)methyl]-3-propan-2-ylimidazol-2-one is CC(C)n1ccn(Cc2ccc(Br)cc2F)c1=O.
What is the InChIKey of 1-[(4-bromo-2-fluorophenyl)methyl]-3-propan-2-ylimidazol-2-one?
The InChIKey is CURZVUBADMWJOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrFN2O/c1-9(2)17-6-5-16(13(17)18)8-10-3-4-11(14)7-12(10)15/h3-7,9H,8H2,1-2H3.
What are the key properties of 1-[(4-bromo-2-fluorophenyl)methyl]-3-propan-2-ylimidazol-2-one?
1-[(4-bromo-2-fluorophenyl)methyl]-3-propan-2-ylimidazol-2-one has a molecular weight of 313.17 g/mol, XLogP of 3.18, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-bromo-2-fluorophenyl)methyl]-3-propan-2-ylimidazol-2-one is sourced from PubChem (CID 80582162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).