3-bromo-1-[2-(bromomethyl)-3-(difluoromethyl)phenyl]propan-1-one

C11H10Br2F2O — CID 131417026

IUPAC3-bromo-1-[2-(bromomethyl)-3-(difluoromethyl)phenyl]propan-1-one
SMILESO=C(CCBr)c1cccc(C(F)F)c1CBr
InChIInChI=1S/C11H10Br2F2O/c12-5-4-10(16)7-2-1-3-8(11(14)15)9(7)6-13/h1-3,11H,4-6H2
InChIKeyPLTBDXYIGVRTEU-UHFFFAOYSA-N
MW356.00 g/mol
LogP4.49
Rot. Bonds5

About 3-bromo-1-[2-(bromomethyl)-3-(difluoromethyl)phenyl]propan-1-one

3-bromo-1-[2-(bromomethyl)-3-(difluoromethyl)phenyl]propan-1-one (PubChem CID 131417026) has the molecular formula C11H10Br2F2O and a molecular weight of 356.00 g/mol. Its IUPAC name is 3-bromo-1-[2-(bromomethyl)-3-(difluoromethyl)phenyl]propan-1-one.

Molecular Properties

Compound Name3-bromo-1-[2-(bromomethyl)-3-(difluoromethyl)phenyl]propan-1-one
PubChem CID131417026
Molecular FormulaC11H10Br2F2O
Molecular Weight356.00 g/mol
Exact Mass353.91
IUPAC Name3-bromo-1-[2-(bromomethyl)-3-(difluoromethyl)phenyl]propan-1-one
SMILESO=C(CCBr)c1cccc(C(F)F)c1CBr
InChIInChI=1S/C11H10Br2F2O/c12-5-4-10(16)7-2-1-3-8(11(14)15)9(7)6-13/h1-3,11H,4-6H2
InChIKeyPLTBDXYIGVRTEU-UHFFFAOYSA-N
XLogP4.49
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.00
LogP ≤ 54.49
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

3-bromo-1-[2-(bromomethyl)-3-methylphenyl]propan-1-one
CID 131280613
3-bromo-1-[2-(difluoromethyl)-6-fluorophenyl]propan-1-one
CID 134625173
2-bromo-1-[2-(difluoromethyl)phenyl]ethanone
CID 177183939
3-bromo-1-(2-ethyl-3-hydroxyphenyl)propan-1-one
CID 134624556
1-[2,6-bis(difluoromethyl)phenyl]-3-bromopropan-2-one
CID 166641247
3-bromo-1-[4-bromo-2-(difluoromethyl)phenyl]propan-1-one
CID 134623103
3-bromo-1-[2-(difluoromethyl)-6-methoxyphenyl]propan-1-one
CID 134625176
3-bromo-1-[2-bromo-3-(hydroxymethyl)phenyl]propan-1-one
CID 134624459
2-[3-(3-bromopropanoyl)-2-methylphenyl]acetic acid
CID 134621793
1-[3-amino-2-(bromomethyl)phenyl]-3-chloropropan-1-one
CID 118832425
3-bromo-1-[3-(bromomethyl)-4-(difluoromethyl)phenyl]propan-1-one
CID 131405733
1-(2-amino-3-bromophenyl)-3-bromopropan-1-one
CID 118824415

Frequently Asked Questions

What is the IUPAC name of 3-bromo-1-[2-(bromomethyl)-3-(difluoromethyl)phenyl]propan-1-one?
The IUPAC name of 3-bromo-1-[2-(bromomethyl)-3-(difluoromethyl)phenyl]propan-1-one (CID 131417026) is 3-bromo-1-[2-(bromomethyl)-3-(difluoromethyl)phenyl]propan-1-one.
What is the SMILES notation for 3-bromo-1-[2-(bromomethyl)-3-(difluoromethyl)phenyl]propan-1-one?
The canonical SMILES for 3-bromo-1-[2-(bromomethyl)-3-(difluoromethyl)phenyl]propan-1-one is O=C(CCBr)c1cccc(C(F)F)c1CBr.
What is the InChIKey of 3-bromo-1-[2-(bromomethyl)-3-(difluoromethyl)phenyl]propan-1-one?
The InChIKey is PLTBDXYIGVRTEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10Br2F2O/c12-5-4-10(16)7-2-1-3-8(11(14)15)9(7)6-13/h1-3,11H,4-6H2.
What are the key properties of 3-bromo-1-[2-(bromomethyl)-3-(difluoromethyl)phenyl]propan-1-one?
3-bromo-1-[2-(bromomethyl)-3-(difluoromethyl)phenyl]propan-1-one has a molecular weight of 356.00 g/mol, XLogP of 4.49, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-1-[2-(bromomethyl)-3-(difluoromethyl)phenyl]propan-1-one is sourced from PubChem (CID 131417026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).