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

C11H10BrClF2O — CID 131584654

IUPAC1-bromo-1-[4-(chloromethyl)-3-(difluoromethyl)phenyl]propan-2-one
SMILESCC(=O)C(Br)c1ccc(CCl)c(C(F)F)c1
InChIInChI=1S/C11H10BrClF2O/c1-6(16)10(12)7-2-3-8(5-13)9(4-7)11(14)15/h2-4,10-11H,5H2,1H3
InChIKeyNISWYLRLXGIDDD-UHFFFAOYSA-N
MW311.55 g/mol
LogP4.39
Rot. Bonds4

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

1-bromo-1-[4-(chloromethyl)-3-(difluoromethyl)phenyl]propan-2-one (PubChem CID 131584654) has the molecular formula C11H10BrClF2O and a molecular weight of 311.55 g/mol. Its IUPAC name is 1-bromo-1-[4-(chloromethyl)-3-(difluoromethyl)phenyl]propan-2-one.

Molecular Properties

Compound Name1-bromo-1-[4-(chloromethyl)-3-(difluoromethyl)phenyl]propan-2-one
PubChem CID131584654
Molecular FormulaC11H10BrClF2O
Molecular Weight311.55 g/mol
Exact Mass309.96
IUPAC Name1-bromo-1-[4-(chloromethyl)-3-(difluoromethyl)phenyl]propan-2-one
SMILESCC(=O)C(Br)c1ccc(CCl)c(C(F)F)c1
InChIInChI=1S/C11H10BrClF2O/c1-6(16)10(12)7-2-3-8(5-13)9(4-7)11(14)15/h2-4,10-11H,5H2,1H3
InChIKeyNISWYLRLXGIDDD-UHFFFAOYSA-N
XLogP4.39
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.55
LogP ≤ 54.39
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-[5-(1-bromo-2-oxopropyl)-2-(chloromethyl)phenyl]-2-hydroxyacetic acid
CID 135740720
1-bromo-1-[4-(chloromethyl)-3-methylphenyl]propan-2-one
CID 130840590
1-bromo-1-[3-(difluoromethyl)-4-iodophenyl]propan-2-one
CID 131491284
1-bromo-1-[4-bromo-3-(chloromethyl)phenyl]propan-2-one
CID 131118771
1-bromo-1-[3-bromo-4-(difluoromethyl)phenyl]propan-2-one
CID 131555608
1-bromo-1-[2-(bromomethyl)-5-(difluoromethyl)phenyl]propan-2-one
CID 131507338
2-[2-(bromomethyl)-5-(1-bromo-2-oxopropyl)phenyl]-2-hydroxyacetic acid
CID 134656336
2-[4-(1-bromo-2-oxopropyl)-2-methylphenyl]acetic acid
CID 131320344
1-bromo-1-[5-(difluoromethyl)-2-hydroxyphenyl]propan-2-one
CID 131394364
1-bromo-1-[4-(difluoromethyl)-2-methylphenyl]propan-2-one
CID 131294022
1-bromo-1-(4-chloro-3-ethoxyphenyl)propan-2-one
CID 131452626
2-[4-(3-chloro-2-oxopropyl)-3-(difluoromethyl)phenyl]-2-hydroxyacetic acid
CID 118812674

Frequently Asked Questions

What is the IUPAC name of 1-bromo-1-[4-(chloromethyl)-3-(difluoromethyl)phenyl]propan-2-one?
The IUPAC name of 1-bromo-1-[4-(chloromethyl)-3-(difluoromethyl)phenyl]propan-2-one (CID 131584654) is 1-bromo-1-[4-(chloromethyl)-3-(difluoromethyl)phenyl]propan-2-one.
What is the SMILES notation for 1-bromo-1-[4-(chloromethyl)-3-(difluoromethyl)phenyl]propan-2-one?
The canonical SMILES for 1-bromo-1-[4-(chloromethyl)-3-(difluoromethyl)phenyl]propan-2-one is CC(=O)C(Br)c1ccc(CCl)c(C(F)F)c1.
What is the InChIKey of 1-bromo-1-[4-(chloromethyl)-3-(difluoromethyl)phenyl]propan-2-one?
The InChIKey is NISWYLRLXGIDDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10BrClF2O/c1-6(16)10(12)7-2-3-8(5-13)9(4-7)11(14)15/h2-4,10-11H,5H2,1H3.
What are the key properties of 1-bromo-1-[4-(chloromethyl)-3-(difluoromethyl)phenyl]propan-2-one?
1-bromo-1-[4-(chloromethyl)-3-(difluoromethyl)phenyl]propan-2-one has a molecular weight of 311.55 g/mol, XLogP of 4.39, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-1-[4-(chloromethyl)-3-(difluoromethyl)phenyl]propan-2-one is sourced from PubChem (CID 131584654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).