1-[3,4-bis(difluoromethyl)phenyl]-2-bromopropan-1-one

C11H9BrF4O — CID 166640740

IUPAC1-[3,4-bis(difluoromethyl)phenyl]-2-bromopropan-1-one
SMILESCC(Br)C(=O)c1ccc(C(F)F)c(C(F)F)c1
InChIInChI=1S/C11H9BrF4O/c1-5(12)9(17)6-2-3-7(10(13)14)8(4-6)11(15)16/h2-5,10-11H,1H3
InChIKeyVFJFHTOBBCFJKT-UHFFFAOYSA-N
MW313.09 g/mol
LogP4.53
Rot. Bonds4

About 1-[3,4-bis(difluoromethyl)phenyl]-2-bromopropan-1-one

1-[3,4-bis(difluoromethyl)phenyl]-2-bromopropan-1-one (PubChem CID 166640740) has the molecular formula C11H9BrF4O and a molecular weight of 313.09 g/mol. Its IUPAC name is 1-[3,4-bis(difluoromethyl)phenyl]-2-bromopropan-1-one.

Molecular Properties

Compound Name1-[3,4-bis(difluoromethyl)phenyl]-2-bromopropan-1-one
PubChem CID166640740
Molecular FormulaC11H9BrF4O
Molecular Weight313.09 g/mol
Exact Mass311.98
IUPAC Name1-[3,4-bis(difluoromethyl)phenyl]-2-bromopropan-1-one
SMILESCC(Br)C(=O)c1ccc(C(F)F)c(C(F)F)c1
InChIInChI=1S/C11H9BrF4O/c1-5(12)9(17)6-2-3-7(10(13)14)8(4-6)11(15)16/h2-5,10-11H,1H3
InChIKeyVFJFHTOBBCFJKT-UHFFFAOYSA-N
XLogP4.53
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.09
LogP ≤ 54.53
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-bromo-1-[4-(difluoromethyl)-3-(trifluoromethoxy)phenyl]propan-1-one
CID 134619233
ethyl 4-(2-bromopropanoyl)-3-(difluoromethyl)benzoate
CID 134645403
2-bromo-1-(4-bromo-3-methylphenyl)propan-1-one
CID 44542806
2-bromo-1-[4-(difluoromethoxy)-3-methylphenyl]propan-1-one
CID 135743391
2-bromo-1-[4-(difluoromethoxy)-3-methoxyphenyl]propan-1-one
CID 19106513
2-bromo-1-[2-(difluoromethyl)-5-ethoxyphenyl]propan-1-one
CID 134618617
2-bromo-1-[3-ethoxy-4-(trifluoromethyl)phenyl]propan-1-one
CID 134618862
2-bromo-1-(4-tert-butylphenyl)propan-1-one
CID 43144127
2-bromo-1-(4-chloro-3-ethylphenyl)propan-1-one
CID 131030285
2-bromo-1-(3-iodo-4-methylsulfanylphenyl)propan-1-one
CID 130773645
4-(2-bromopropanoyl)-2-methylbenzaldehyde
CID 130851553
2-bromo-5-(2-bromopropanoyl)benzaldehyde
CID 130894877

Frequently Asked Questions

What is the IUPAC name of 1-[3,4-bis(difluoromethyl)phenyl]-2-bromopropan-1-one?
The IUPAC name of 1-[3,4-bis(difluoromethyl)phenyl]-2-bromopropan-1-one (CID 166640740) is 1-[3,4-bis(difluoromethyl)phenyl]-2-bromopropan-1-one.
What is the SMILES notation for 1-[3,4-bis(difluoromethyl)phenyl]-2-bromopropan-1-one?
The canonical SMILES for 1-[3,4-bis(difluoromethyl)phenyl]-2-bromopropan-1-one is CC(Br)C(=O)c1ccc(C(F)F)c(C(F)F)c1.
What is the InChIKey of 1-[3,4-bis(difluoromethyl)phenyl]-2-bromopropan-1-one?
The InChIKey is VFJFHTOBBCFJKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9BrF4O/c1-5(12)9(17)6-2-3-7(10(13)14)8(4-6)11(15)16/h2-5,10-11H,1H3.
What are the key properties of 1-[3,4-bis(difluoromethyl)phenyl]-2-bromopropan-1-one?
1-[3,4-bis(difluoromethyl)phenyl]-2-bromopropan-1-one has a molecular weight of 313.09 g/mol, XLogP of 4.53, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3,4-bis(difluoromethyl)phenyl]-2-bromopropan-1-one is sourced from PubChem (CID 166640740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).