1-bromo-3-[5-(chloromethyl)-2-(trifluoromethyl)phenyl]propan-2-one

C11H9BrClF3O — CID 134616841

IUPAC1-bromo-3-[5-(chloromethyl)-2-(trifluoromethyl)phenyl]propan-2-one
SMILESO=C(CBr)Cc1cc(CCl)ccc1C(F)(F)F
InChIInChI=1S/C11H9BrClF3O/c12-5-9(17)4-8-3-7(6-13)1-2-10(8)11(14,15)16/h1-3H,4-6H2
InChIKeyFXFUNVUUFZAUPK-UHFFFAOYSA-N
MW329.54 g/mol
LogP3.95
Rot. Bonds4

About 1-bromo-3-[5-(chloromethyl)-2-(trifluoromethyl)phenyl]propan-2-one

1-bromo-3-[5-(chloromethyl)-2-(trifluoromethyl)phenyl]propan-2-one (PubChem CID 134616841) has the molecular formula C11H9BrClF3O and a molecular weight of 329.54 g/mol. Its IUPAC name is 1-bromo-3-[5-(chloromethyl)-2-(trifluoromethyl)phenyl]propan-2-one.

Molecular Properties

Compound Name1-bromo-3-[5-(chloromethyl)-2-(trifluoromethyl)phenyl]propan-2-one
PubChem CID134616841
Molecular FormulaC11H9BrClF3O
Molecular Weight329.54 g/mol
Exact Mass327.95
IUPAC Name1-bromo-3-[5-(chloromethyl)-2-(trifluoromethyl)phenyl]propan-2-one
SMILESO=C(CBr)Cc1cc(CCl)ccc1C(F)(F)F
InChIInChI=1S/C11H9BrClF3O/c12-5-9(17)4-8-3-7(6-13)1-2-10(8)11(14,15)16/h1-3H,4-6H2
InChIKeyFXFUNVUUFZAUPK-UHFFFAOYSA-N
XLogP3.95
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.54
LogP ≤ 53.95
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 1-bromo-3-[5-(chloromethyl)-2-(trifluoromethyl)phenyl]propan-2-one?
The IUPAC name of 1-bromo-3-[5-(chloromethyl)-2-(trifluoromethyl)phenyl]propan-2-one (CID 134616841) is 1-bromo-3-[5-(chloromethyl)-2-(trifluoromethyl)phenyl]propan-2-one.
What is the SMILES notation for 1-bromo-3-[5-(chloromethyl)-2-(trifluoromethyl)phenyl]propan-2-one?
The canonical SMILES for 1-bromo-3-[5-(chloromethyl)-2-(trifluoromethyl)phenyl]propan-2-one is O=C(CBr)Cc1cc(CCl)ccc1C(F)(F)F.
What is the InChIKey of 1-bromo-3-[5-(chloromethyl)-2-(trifluoromethyl)phenyl]propan-2-one?
The InChIKey is FXFUNVUUFZAUPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9BrClF3O/c12-5-9(17)4-8-3-7(6-13)1-2-10(8)11(14,15)16/h1-3H,4-6H2.
What are the key properties of 1-bromo-3-[5-(chloromethyl)-2-(trifluoromethyl)phenyl]propan-2-one?
1-bromo-3-[5-(chloromethyl)-2-(trifluoromethyl)phenyl]propan-2-one has a molecular weight of 329.54 g/mol, XLogP of 3.95, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-3-[5-(chloromethyl)-2-(trifluoromethyl)phenyl]propan-2-one is sourced from PubChem (CID 134616841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).