2-bromo-1-[4-(chloromethyl)-3-methylphenyl]propan-1-one

C11H12BrClO — CID 130882854

IUPAC2-bromo-1-[4-(chloromethyl)-3-methylphenyl]propan-1-one
SMILESCc1cc(C(=O)C(C)Br)ccc1CCl
InChIInChI=1S/C11H12BrClO/c1-7-5-9(11(14)8(2)12)3-4-10(7)6-13/h3-5,8H,6H2,1-2H3
InChIKeyQDDDUDDTLGWWDC-UHFFFAOYSA-N
MW275.57 g/mol
LogP3.70
Rot. Bonds3

About 2-bromo-1-[4-(chloromethyl)-3-methylphenyl]propan-1-one

2-bromo-1-[4-(chloromethyl)-3-methylphenyl]propan-1-one (PubChem CID 130882854) has the molecular formula C11H12BrClO and a molecular weight of 275.57 g/mol. Its IUPAC name is 2-bromo-1-[4-(chloromethyl)-3-methylphenyl]propan-1-one.

Molecular Properties

Compound Name2-bromo-1-[4-(chloromethyl)-3-methylphenyl]propan-1-one
PubChem CID130882854
Molecular FormulaC11H12BrClO
Molecular Weight275.57 g/mol
Exact Mass273.98
IUPAC Name2-bromo-1-[4-(chloromethyl)-3-methylphenyl]propan-1-one
SMILESCc1cc(C(=O)C(C)Br)ccc1CCl
InChIInChI=1S/C11H12BrClO/c1-7-5-9(11(14)8(2)12)3-4-10(7)6-13/h3-5,8H,6H2,1-2H3
InChIKeyQDDDUDDTLGWWDC-UHFFFAOYSA-N
XLogP3.70
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.57
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-1-[4-(chloromethyl)-3-methylphenyl]propan-1-one
CID 130779168
2-bromo-1-[4-(chloromethyl)-3-methoxyphenyl]propan-1-one
CID 131346277
2-bromo-1-(4-bromo-3-methylphenyl)propan-1-one
CID 44542806
4-(2-bromopropanoyl)-2-methylbenzaldehyde
CID 130851553
1-[3-amino-4-(bromomethyl)phenyl]-2-bromopropan-1-one
CID 131091294
2-bromo-1-(4-chloro-3-ethylphenyl)propan-1-one
CID 131030285
1-bromo-1-[4-(chloromethyl)-3-methylphenyl]propan-2-one
CID 130840590
CID 162253239
CID 162253239
2-bromo-1-[4-(difluoromethoxy)-3-methylphenyl]propan-1-one
CID 135743391
1-[4-bromo-3-(chloromethyl)phenyl]-2-chloropropan-1-one
CID 130895809
2-[5-(2-bromopropanoyl)-2-methoxyphenyl]acetic acid
CID 18706103
2-bromo-1-(3-chloro-4-methoxyphenyl)propan-1-one
CID 43144155

Frequently Asked Questions

What is the IUPAC name of 2-bromo-1-[4-(chloromethyl)-3-methylphenyl]propan-1-one?
The IUPAC name of 2-bromo-1-[4-(chloromethyl)-3-methylphenyl]propan-1-one (CID 130882854) is 2-bromo-1-[4-(chloromethyl)-3-methylphenyl]propan-1-one.
What is the SMILES notation for 2-bromo-1-[4-(chloromethyl)-3-methylphenyl]propan-1-one?
The canonical SMILES for 2-bromo-1-[4-(chloromethyl)-3-methylphenyl]propan-1-one is Cc1cc(C(=O)C(C)Br)ccc1CCl.
What is the InChIKey of 2-bromo-1-[4-(chloromethyl)-3-methylphenyl]propan-1-one?
The InChIKey is QDDDUDDTLGWWDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrClO/c1-7-5-9(11(14)8(2)12)3-4-10(7)6-13/h3-5,8H,6H2,1-2H3.
What are the key properties of 2-bromo-1-[4-(chloromethyl)-3-methylphenyl]propan-1-one?
2-bromo-1-[4-(chloromethyl)-3-methylphenyl]propan-1-one has a molecular weight of 275.57 g/mol, XLogP of 3.70, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1-[4-(chloromethyl)-3-methylphenyl]propan-1-one is sourced from PubChem (CID 130882854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).