2-bromo-1-[3-(3,5-dichlorophenyl)-2,2-dimethylcyclopropyl]propan-1-one

C14H15BrCl2O — CID 20778880

IUPAC2-bromo-1-[3-(3,5-dichlorophenyl)-2,2-dimethylcyclopropyl]propan-1-one
SMILESCC(Br)C(=O)C1C(c2cc(Cl)cc(Cl)c2)C1(C)C
InChIInChI=1S/C14H15BrCl2O/c1-7(15)13(18)12-11(14(12,2)3)8-4-9(16)6-10(17)5-8/h4-7,11-12H,1-3H3
InChIKeyZQHQHIVQNXLEFG-UHFFFAOYSA-N
MW350.08 g/mol
LogP5.09
Rot. Bonds3

About 2-bromo-1-[3-(3,5-dichlorophenyl)-2,2-dimethylcyclopropyl]propan-1-one

2-bromo-1-[3-(3,5-dichlorophenyl)-2,2-dimethylcyclopropyl]propan-1-one (PubChem CID 20778880) has the molecular formula C14H15BrCl2O and a molecular weight of 350.08 g/mol. Its IUPAC name is 2-bromo-1-[3-(3,5-dichlorophenyl)-2,2-dimethylcyclopropyl]propan-1-one.

Molecular Properties

Compound Name2-bromo-1-[3-(3,5-dichlorophenyl)-2,2-dimethylcyclopropyl]propan-1-one
PubChem CID20778880
Molecular FormulaC14H15BrCl2O
Molecular Weight350.08 g/mol
Exact Mass347.97
IUPAC Name2-bromo-1-[3-(3,5-dichlorophenyl)-2,2-dimethylcyclopropyl]propan-1-one
SMILESCC(Br)C(=O)C1C(c2cc(Cl)cc(Cl)c2)C1(C)C
InChIInChI=1S/C14H15BrCl2O/c1-7(15)13(18)12-11(14(12,2)3)8-4-9(16)6-10(17)5-8/h4-7,11-12H,1-3H3
InChIKeyZQHQHIVQNXLEFG-UHFFFAOYSA-N
XLogP5.09
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.08
LogP ≤ 55.09
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-(3,5-dichlorophenyl)-2,2-dimethylcyclopropyl]propan-1-one?
The IUPAC name of 2-bromo-1-[3-(3,5-dichlorophenyl)-2,2-dimethylcyclopropyl]propan-1-one (CID 20778880) is 2-bromo-1-[3-(3,5-dichlorophenyl)-2,2-dimethylcyclopropyl]propan-1-one.
What is the SMILES notation for 2-bromo-1-[3-(3,5-dichlorophenyl)-2,2-dimethylcyclopropyl]propan-1-one?
The canonical SMILES for 2-bromo-1-[3-(3,5-dichlorophenyl)-2,2-dimethylcyclopropyl]propan-1-one is CC(Br)C(=O)C1C(c2cc(Cl)cc(Cl)c2)C1(C)C.
What is the InChIKey of 2-bromo-1-[3-(3,5-dichlorophenyl)-2,2-dimethylcyclopropyl]propan-1-one?
The InChIKey is ZQHQHIVQNXLEFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15BrCl2O/c1-7(15)13(18)12-11(14(12,2)3)8-4-9(16)6-10(17)5-8/h4-7,11-12H,1-3H3.
What are the key properties of 2-bromo-1-[3-(3,5-dichlorophenyl)-2,2-dimethylcyclopropyl]propan-1-one?
2-bromo-1-[3-(3,5-dichlorophenyl)-2,2-dimethylcyclopropyl]propan-1-one has a molecular weight of 350.08 g/mol, XLogP of 5.09, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1-[3-(3,5-dichlorophenyl)-2,2-dimethylcyclopropyl]propan-1-one is sourced from PubChem (CID 20778880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).