2-bromo-1-[3-chloro-5-(trifluoromethyl)phenyl]-4-methylpentan-3-one

C13H13BrClF3O — CID 116700840

IUPAC2-bromo-1-[3-chloro-5-(trifluoromethyl)phenyl]-4-methylpentan-3-one
SMILESCC(C)C(=O)C(Br)Cc1cc(Cl)cc(C(F)(F)F)c1
InChIInChI=1S/C13H13BrClF3O/c1-7(2)12(19)11(14)5-8-3-9(13(16,17)18)6-10(15)4-8/h3-4,6-7,11H,5H2,1-2H3
InChIKeyRNWASOGLYCGWRK-UHFFFAOYSA-N
MW357.60 g/mol
LogP4.89
Rot. Bonds4

About 2-bromo-1-[3-chloro-5-(trifluoromethyl)phenyl]-4-methylpentan-3-one

2-bromo-1-[3-chloro-5-(trifluoromethyl)phenyl]-4-methylpentan-3-one (PubChem CID 116700840) has the molecular formula C13H13BrClF3O and a molecular weight of 357.60 g/mol. Its IUPAC name is 2-bromo-1-[3-chloro-5-(trifluoromethyl)phenyl]-4-methylpentan-3-one.

Molecular Properties

Compound Name2-bromo-1-[3-chloro-5-(trifluoromethyl)phenyl]-4-methylpentan-3-one
PubChem CID116700840
Molecular FormulaC13H13BrClF3O
Molecular Weight357.60 g/mol
Exact Mass355.98
IUPAC Name2-bromo-1-[3-chloro-5-(trifluoromethyl)phenyl]-4-methylpentan-3-one
SMILESCC(C)C(=O)C(Br)Cc1cc(Cl)cc(C(F)(F)F)c1
InChIInChI=1S/C13H13BrClF3O/c1-7(2)12(19)11(14)5-8-3-9(13(16,17)18)6-10(15)4-8/h3-4,6-7,11H,5H2,1-2H3
InChIKeyRNWASOGLYCGWRK-UHFFFAOYSA-N
XLogP4.89
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.60
LogP ≤ 54.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-1-[3-chloro-5-(trifluoromethyl)phenyl]-4-methylpentan-3-one?
The IUPAC name of 2-bromo-1-[3-chloro-5-(trifluoromethyl)phenyl]-4-methylpentan-3-one (CID 116700840) is 2-bromo-1-[3-chloro-5-(trifluoromethyl)phenyl]-4-methylpentan-3-one.
What is the SMILES notation for 2-bromo-1-[3-chloro-5-(trifluoromethyl)phenyl]-4-methylpentan-3-one?
The canonical SMILES for 2-bromo-1-[3-chloro-5-(trifluoromethyl)phenyl]-4-methylpentan-3-one is CC(C)C(=O)C(Br)Cc1cc(Cl)cc(C(F)(F)F)c1.
What is the InChIKey of 2-bromo-1-[3-chloro-5-(trifluoromethyl)phenyl]-4-methylpentan-3-one?
The InChIKey is RNWASOGLYCGWRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrClF3O/c1-7(2)12(19)11(14)5-8-3-9(13(16,17)18)6-10(15)4-8/h3-4,6-7,11H,5H2,1-2H3.
What are the key properties of 2-bromo-1-[3-chloro-5-(trifluoromethyl)phenyl]-4-methylpentan-3-one?
2-bromo-1-[3-chloro-5-(trifluoromethyl)phenyl]-4-methylpentan-3-one has a molecular weight of 357.60 g/mol, XLogP of 4.89, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1-[3-chloro-5-(trifluoromethyl)phenyl]-4-methylpentan-3-one is sourced from PubChem (CID 116700840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).