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

C11H12BrClO — CID 131401684

IUPAC1-bromo-3-[4-(chloromethyl)-2-methylphenyl]propan-2-one
SMILESCc1cc(CCl)ccc1CC(=O)CBr
InChIInChI=1S/C11H12BrClO/c1-8-4-9(7-13)2-3-10(8)5-11(14)6-12/h2-4H,5-7H2,1H3
InChIKeySBLCCEVNPRLIPS-UHFFFAOYSA-N
MW275.57 g/mol
LogP3.24
Rot. Bonds4

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

1-bromo-3-[4-(chloromethyl)-2-methylphenyl]propan-2-one (PubChem CID 131401684) has the molecular formula C11H12BrClO and a molecular weight of 275.57 g/mol. Its IUPAC name is 1-bromo-3-[4-(chloromethyl)-2-methylphenyl]propan-2-one.

Molecular Properties

Compound Name1-bromo-3-[4-(chloromethyl)-2-methylphenyl]propan-2-one
PubChem CID131401684
Molecular FormulaC11H12BrClO
Molecular Weight275.57 g/mol
Exact Mass273.98
IUPAC Name1-bromo-3-[4-(chloromethyl)-2-methylphenyl]propan-2-one
SMILESCc1cc(CCl)ccc1CC(=O)CBr
InChIInChI=1S/C11H12BrClO/c1-8-4-9(7-13)2-3-10(8)5-11(14)6-12/h2-4H,5-7H2,1H3
InChIKeySBLCCEVNPRLIPS-UHFFFAOYSA-N
XLogP3.24
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.57
LogP ≤ 53.24
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

1-bromo-3-(4-fluoro-2-methylphenyl)propan-2-one
CID 130882304
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CID 131323890
2-[4-(2-bromoethyl)-2-methylphenyl]acetic acid
CID 176900475
1-bromo-3-[4-(difluoromethyl)-3-methylphenyl]propan-2-one
CID 134616711
1-bromo-3-(4-chloro-2-ethylphenyl)propan-2-one
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CID 15510059

Frequently Asked Questions

What is the IUPAC name of 1-bromo-3-[4-(chloromethyl)-2-methylphenyl]propan-2-one?
The IUPAC name of 1-bromo-3-[4-(chloromethyl)-2-methylphenyl]propan-2-one (CID 131401684) is 1-bromo-3-[4-(chloromethyl)-2-methylphenyl]propan-2-one.
What is the SMILES notation for 1-bromo-3-[4-(chloromethyl)-2-methylphenyl]propan-2-one?
The canonical SMILES for 1-bromo-3-[4-(chloromethyl)-2-methylphenyl]propan-2-one is Cc1cc(CCl)ccc1CC(=O)CBr.
What is the InChIKey of 1-bromo-3-[4-(chloromethyl)-2-methylphenyl]propan-2-one?
The InChIKey is SBLCCEVNPRLIPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrClO/c1-8-4-9(7-13)2-3-10(8)5-11(14)6-12/h2-4H,5-7H2,1H3.
What are the key properties of 1-bromo-3-[4-(chloromethyl)-2-methylphenyl]propan-2-one?
1-bromo-3-[4-(chloromethyl)-2-methylphenyl]propan-2-one has a molecular weight of 275.57 g/mol, XLogP of 3.24, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-3-[4-(chloromethyl)-2-methylphenyl]propan-2-one is sourced from PubChem (CID 131401684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).