1-[4-(bromomethyl)-3-methylphenyl]-1-chloropropan-2-one

C11H12BrClO — CID 118826731

IUPAC1-[4-(bromomethyl)-3-methylphenyl]-1-chloropropan-2-one
SMILESCC(=O)C(Cl)c1ccc(CBr)c(C)c1
InChIInChI=1S/C11H12BrClO/c1-7-5-9(11(13)8(2)14)3-4-10(7)6-12/h3-5,11H,6H2,1-2H3
InChIKeyFNTQFIYLTHWPCN-UHFFFAOYSA-N
MW275.57 g/mol
LogP3.76
Rot. Bonds3

About 1-[4-(bromomethyl)-3-methylphenyl]-1-chloropropan-2-one

1-[4-(bromomethyl)-3-methylphenyl]-1-chloropropan-2-one (PubChem CID 118826731) has the molecular formula C11H12BrClO and a molecular weight of 275.57 g/mol. Its IUPAC name is 1-[4-(bromomethyl)-3-methylphenyl]-1-chloropropan-2-one.

Molecular Properties

Compound Name1-[4-(bromomethyl)-3-methylphenyl]-1-chloropropan-2-one
PubChem CID118826731
Molecular FormulaC11H12BrClO
Molecular Weight275.57 g/mol
Exact Mass273.98
IUPAC Name1-[4-(bromomethyl)-3-methylphenyl]-1-chloropropan-2-one
SMILESCC(=O)C(Cl)c1ccc(CBr)c(C)c1
InChIInChI=1S/C11H12BrClO/c1-7-5-9(11(13)8(2)14)3-4-10(7)6-12/h3-5,11H,6H2,1-2H3
InChIKeyFNTQFIYLTHWPCN-UHFFFAOYSA-N
XLogP3.76
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 ≤ 53.76
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-[4-(bromomethyl)-3-(trifluoromethylsulfanyl)phenyl]-1-chloropropan-2-one
CID 118815465
2-[5-(1-chloro-2-oxopropyl)-2-methylphenyl]acetic acid
CID 131309760
2-[4-(1-bromo-2-oxopropyl)-2-methylphenyl]acetic acid
CID 131320344
2-[4-(bromomethyl)-3-(1-chloro-2-oxopropyl)phenyl]-2-hydroxyacetic acid
CID 134656269
1-(3-amino-4-methylphenyl)-1-chloropropan-2-one
CID 118815436
1-bromo-1-[4-(chloromethyl)-3-methylphenyl]propan-2-one
CID 130840590
1-[3-amino-4-(chloromethyl)phenyl]-1-chloropropan-2-one
CID 131092418
1-chloro-1-(4-chloro-3-ethylphenyl)propan-2-one
CID 131057719
1-chloro-1-[4-(chloromethyl)-3-methylsulfanylphenyl]propan-2-one
CID 131388274
1-[4-(bromomethyl)-3-methylphenyl]propan-2-one
CID 131190669
1-chloro-1-(3-methoxy-4-methylphenyl)propan-2-one
CID 130894180
1-chloro-1-(4-ethyl-3-nitrophenyl)propan-2-one
CID 131320722

Frequently Asked Questions

What is the IUPAC name of 1-[4-(bromomethyl)-3-methylphenyl]-1-chloropropan-2-one?
The IUPAC name of 1-[4-(bromomethyl)-3-methylphenyl]-1-chloropropan-2-one (CID 118826731) is 1-[4-(bromomethyl)-3-methylphenyl]-1-chloropropan-2-one.
What is the SMILES notation for 1-[4-(bromomethyl)-3-methylphenyl]-1-chloropropan-2-one?
The canonical SMILES for 1-[4-(bromomethyl)-3-methylphenyl]-1-chloropropan-2-one is CC(=O)C(Cl)c1ccc(CBr)c(C)c1.
What is the InChIKey of 1-[4-(bromomethyl)-3-methylphenyl]-1-chloropropan-2-one?
The InChIKey is FNTQFIYLTHWPCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrClO/c1-7-5-9(11(13)8(2)14)3-4-10(7)6-12/h3-5,11H,6H2,1-2H3.
What are the key properties of 1-[4-(bromomethyl)-3-methylphenyl]-1-chloropropan-2-one?
1-[4-(bromomethyl)-3-methylphenyl]-1-chloropropan-2-one has a molecular weight of 275.57 g/mol, XLogP of 3.76, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(bromomethyl)-3-methylphenyl]-1-chloropropan-2-one is sourced from PubChem (CID 118826731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).