1-(4-bromophenyl)-5,5,5-trifluoro-2-nitrosopentan-1-one

C11H9BrF3NO2 — CID 91215475

IUPAC1-(4-bromophenyl)-5,5,5-trifluoro-2-nitrosopentan-1-one
SMILESO=NC(CCC(F)(F)F)C(=O)c1ccc(Br)cc1
InChIInChI=1S/C11H9BrF3NO2/c12-8-3-1-7(2-4-8)10(17)9(16-18)5-6-11(13,14)15/h1-4,9H,5-6H2
InChIKeyZZXOUHHIIQUHNE-UHFFFAOYSA-N
MW324.10 g/mol
LogP4.11
Rot. Bonds5

About 1-(4-bromophenyl)-5,5,5-trifluoro-2-nitrosopentan-1-one

1-(4-bromophenyl)-5,5,5-trifluoro-2-nitrosopentan-1-one (PubChem CID 91215475) has the molecular formula C11H9BrF3NO2 and a molecular weight of 324.10 g/mol. Its IUPAC name is 1-(4-bromophenyl)-5,5,5-trifluoro-2-nitrosopentan-1-one.

Molecular Properties

Compound Name1-(4-bromophenyl)-5,5,5-trifluoro-2-nitrosopentan-1-one
PubChem CID91215475
Molecular FormulaC11H9BrF3NO2
Molecular Weight324.10 g/mol
Exact Mass322.98
IUPAC Name1-(4-bromophenyl)-5,5,5-trifluoro-2-nitrosopentan-1-one
SMILESO=NC(CCC(F)(F)F)C(=O)c1ccc(Br)cc1
InChIInChI=1S/C11H9BrF3NO2/c12-8-3-1-7(2-4-8)10(17)9(16-18)5-6-11(13,14)15/h1-4,9H,5-6H2
InChIKeyZZXOUHHIIQUHNE-UHFFFAOYSA-N
XLogP4.11
TPSA46.50 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.10
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 1-(4-bromophenyl)-5,5,5-trifluoro-2-nitrosopentan-1-one?
The IUPAC name of 1-(4-bromophenyl)-5,5,5-trifluoro-2-nitrosopentan-1-one (CID 91215475) is 1-(4-bromophenyl)-5,5,5-trifluoro-2-nitrosopentan-1-one.
What is the SMILES notation for 1-(4-bromophenyl)-5,5,5-trifluoro-2-nitrosopentan-1-one?
The canonical SMILES for 1-(4-bromophenyl)-5,5,5-trifluoro-2-nitrosopentan-1-one is O=NC(CCC(F)(F)F)C(=O)c1ccc(Br)cc1.
What is the InChIKey of 1-(4-bromophenyl)-5,5,5-trifluoro-2-nitrosopentan-1-one?
The InChIKey is ZZXOUHHIIQUHNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9BrF3NO2/c12-8-3-1-7(2-4-8)10(17)9(16-18)5-6-11(13,14)15/h1-4,9H,5-6H2.
What are the key properties of 1-(4-bromophenyl)-5,5,5-trifluoro-2-nitrosopentan-1-one?
1-(4-bromophenyl)-5,5,5-trifluoro-2-nitrosopentan-1-one has a molecular weight of 324.10 g/mol, XLogP of 4.11, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromophenyl)-5,5,5-trifluoro-2-nitrosopentan-1-one is sourced from PubChem (CID 91215475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).