3-bromo-5-propan-2-ylbenzoyl chloride;1,3-dibromo-5-propan-2-ylbenzene

C19H20Br3ClO — CID 160659655

IUPAC3-bromo-5-propan-2-ylbenzoyl chloride;1,3-dibromo-5-propan-2-ylbenzene
SMILESCC(C)c1cc(Br)cc(Br)c1.CC(C)c1cc(Br)cc(C(=O)Cl)c1
InChIInChI=1S/C10H10BrClO.C9H10Br2/c1-6(2)7-3-8(10(12)13)5-9(11)4-7;1-6(2)7-3-8(10)5-9(11)4-7/h3-6H,1-2H3;3-6H,1-2H3
InChIKeyRLMUIPHDLDGALR-UHFFFAOYSA-N
MW539.53 g/mol
LogP8.29
Rot. Bonds3

About 3-bromo-5-propan-2-ylbenzoyl chloride;1,3-dibromo-5-propan-2-ylbenzene

3-bromo-5-propan-2-ylbenzoyl chloride;1,3-dibromo-5-propan-2-ylbenzene (PubChem CID 160659655) has the molecular formula C19H20Br3ClO and a molecular weight of 539.53 g/mol. Its IUPAC name is 3-bromo-5-propan-2-ylbenzoyl chloride;1,3-dibromo-5-propan-2-ylbenzene.

Molecular Properties

Compound Name3-bromo-5-propan-2-ylbenzoyl chloride;1,3-dibromo-5-propan-2-ylbenzene
PubChem CID160659655
Molecular FormulaC19H20Br3ClO
Molecular Weight539.53 g/mol
Exact Mass535.88
IUPAC Name3-bromo-5-propan-2-ylbenzoyl chloride;1,3-dibromo-5-propan-2-ylbenzene
SMILESCC(C)c1cc(Br)cc(Br)c1.CC(C)c1cc(Br)cc(C(=O)Cl)c1
InChIInChI=1S/C10H10BrClO.C9H10Br2/c1-6(2)7-3-8(10(12)13)5-9(11)4-7;1-6(2)7-3-8(10)5-9(11)4-7/h3-6H,1-2H3;3-6H,1-2H3
InChIKeyRLMUIPHDLDGALR-UHFFFAOYSA-N
XLogP8.29
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.53
LogP ≤ 58.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-bromo-1-(3-bromo-5-propan-2-ylphenyl)ethanone
CID 137347192
3-bromo-5-(2-chloropropanoyl)benzoyl chloride
CID 134625461
3-bromo-5-chlorobenzoyl chloride
CID 50998129
(3-bromo-5-propan-2-ylphenyl)-morpholin-4-ylmethanone
CID 164895388
1-(3-bromo-5-propan-2-ylphenyl)cyclopropane-1-carboxylic acid
CID 84812607
3,5-di(propan-2-yl)benzoic acid
CID 11958988
4-[2,4,6-tri(propan-2-yl)benzoyl]benzoyl chloride
CID 15835314
1-bromo-3-(2,2-dibromoethenyl)-5-propan-2-ylbenzene
CID 137346881
2-(3-bromo-5-chlorophenyl)propanoyl chloride
CID 57458809
1-(3-bromo-5-propan-2-ylphenyl)ethanamine;hydrochloride
CID 137347003
3-(3-bromo-5-propan-2-ylphenyl)-3-methylbutanoic acid
CID 117481908
(3-bromo-5-fluorophenyl)-(4-propan-2-ylphenyl)methanone
CID 43625107

Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-propan-2-ylbenzoyl chloride;1,3-dibromo-5-propan-2-ylbenzene?
The IUPAC name of 3-bromo-5-propan-2-ylbenzoyl chloride;1,3-dibromo-5-propan-2-ylbenzene (CID 160659655) is 3-bromo-5-propan-2-ylbenzoyl chloride;1,3-dibromo-5-propan-2-ylbenzene.
What is the SMILES notation for 3-bromo-5-propan-2-ylbenzoyl chloride;1,3-dibromo-5-propan-2-ylbenzene?
The canonical SMILES for 3-bromo-5-propan-2-ylbenzoyl chloride;1,3-dibromo-5-propan-2-ylbenzene is CC(C)c1cc(Br)cc(Br)c1.CC(C)c1cc(Br)cc(C(=O)Cl)c1.
What is the InChIKey of 3-bromo-5-propan-2-ylbenzoyl chloride;1,3-dibromo-5-propan-2-ylbenzene?
The InChIKey is RLMUIPHDLDGALR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10BrClO.C9H10Br2/c1-6(2)7-3-8(10(12)13)5-9(11)4-7;1-6(2)7-3-8(10)5-9(11)4-7/h3-6H,1-2H3;3-6H,1-2H3.
What are the key properties of 3-bromo-5-propan-2-ylbenzoyl chloride;1,3-dibromo-5-propan-2-ylbenzene?
3-bromo-5-propan-2-ylbenzoyl chloride;1,3-dibromo-5-propan-2-ylbenzene has a molecular weight of 539.53 g/mol, XLogP of 8.29, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-propan-2-ylbenzoyl chloride;1,3-dibromo-5-propan-2-ylbenzene is sourced from PubChem (CID 160659655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).