1-(4-bromo-2-chlorophenyl)-1,1-difluoropropan-2-one

C9H6BrClF2O — CID 91926704

IUPAC1-(4-bromo-2-chlorophenyl)-1,1-difluoropropan-2-one
SMILESCC(=O)C(F)(F)c1ccc(Br)cc1Cl
InChIInChI=1S/C9H6BrClF2O/c1-5(14)9(12,13)7-3-2-6(10)4-8(7)11/h2-4H,1H3
InChIKeyAUTGGRQAMXWPBY-UHFFFAOYSA-N
MW283.50 g/mol
LogP3.78
Rot. Bonds2

About 1-(4-bromo-2-chlorophenyl)-1,1-difluoropropan-2-one

1-(4-bromo-2-chlorophenyl)-1,1-difluoropropan-2-one (PubChem CID 91926704) has the molecular formula C9H6BrClF2O and a molecular weight of 283.50 g/mol. Its IUPAC name is 1-(4-bromo-2-chlorophenyl)-1,1-difluoropropan-2-one.

Molecular Properties

Compound Name1-(4-bromo-2-chlorophenyl)-1,1-difluoropropan-2-one
PubChem CID91926704
Molecular FormulaC9H6BrClF2O
Molecular Weight283.50 g/mol
Exact Mass281.93
IUPAC Name1-(4-bromo-2-chlorophenyl)-1,1-difluoropropan-2-one
SMILESCC(=O)C(F)(F)c1ccc(Br)cc1Cl
InChIInChI=1S/C9H6BrClF2O/c1-5(14)9(12,13)7-3-2-6(10)4-8(7)11/h2-4H,1H3
InChIKeyAUTGGRQAMXWPBY-UHFFFAOYSA-N
XLogP3.78
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.50
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-2-chlorophenyl)-1,1-difluoropropan-2-one?
The IUPAC name of 1-(4-bromo-2-chlorophenyl)-1,1-difluoropropan-2-one (CID 91926704) is 1-(4-bromo-2-chlorophenyl)-1,1-difluoropropan-2-one.
What is the SMILES notation for 1-(4-bromo-2-chlorophenyl)-1,1-difluoropropan-2-one?
The canonical SMILES for 1-(4-bromo-2-chlorophenyl)-1,1-difluoropropan-2-one is CC(=O)C(F)(F)c1ccc(Br)cc1Cl.
What is the InChIKey of 1-(4-bromo-2-chlorophenyl)-1,1-difluoropropan-2-one?
The InChIKey is AUTGGRQAMXWPBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6BrClF2O/c1-5(14)9(12,13)7-3-2-6(10)4-8(7)11/h2-4H,1H3.
What are the key properties of 1-(4-bromo-2-chlorophenyl)-1,1-difluoropropan-2-one?
1-(4-bromo-2-chlorophenyl)-1,1-difluoropropan-2-one has a molecular weight of 283.50 g/mol, XLogP of 3.78, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-2-chlorophenyl)-1,1-difluoropropan-2-one is sourced from PubChem (CID 91926704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).