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

C11H8BrF5O2 — CID 134619233

IUPAC2-bromo-1-[4-(difluoromethyl)-3-(trifluoromethoxy)phenyl]propan-1-one
SMILESCC(Br)C(=O)c1ccc(C(F)F)c(OC(F)(F)F)c1
InChIInChI=1S/C11H8BrF5O2/c1-5(12)9(18)6-2-3-7(10(13)14)8(4-6)19-11(15,16)17/h2-5,10H,1H3
InChIKeyYTIWNWSPCJGSFL-UHFFFAOYSA-N
MW347.08 g/mol
LogP4.49
Rot. Bonds4

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

2-bromo-1-[4-(difluoromethyl)-3-(trifluoromethoxy)phenyl]propan-1-one (PubChem CID 134619233) has the molecular formula C11H8BrF5O2 and a molecular weight of 347.08 g/mol. Its IUPAC name is 2-bromo-1-[4-(difluoromethyl)-3-(trifluoromethoxy)phenyl]propan-1-one.

Molecular Properties

Compound Name2-bromo-1-[4-(difluoromethyl)-3-(trifluoromethoxy)phenyl]propan-1-one
PubChem CID134619233
Molecular FormulaC11H8BrF5O2
Molecular Weight347.08 g/mol
Exact Mass345.96
IUPAC Name2-bromo-1-[4-(difluoromethyl)-3-(trifluoromethoxy)phenyl]propan-1-one
SMILESCC(Br)C(=O)c1ccc(C(F)F)c(OC(F)(F)F)c1
InChIInChI=1S/C11H8BrF5O2/c1-5(12)9(18)6-2-3-7(10(13)14)8(4-6)19-11(15,16)17/h2-5,10H,1H3
InChIKeyYTIWNWSPCJGSFL-UHFFFAOYSA-N
XLogP4.49
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.08
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

1-[3,4-bis(difluoromethyl)phenyl]-2-bromopropan-1-one
CID 166640740
2-bromo-1-[3-ethoxy-4-(trifluoromethyl)phenyl]propan-1-one
CID 134618862
2-bromo-1-[5-fluoro-2-(trifluoromethoxy)phenyl]propan-1-one
CID 119018750
2-bromo-1-[4-methyl-2-(trifluoromethoxy)phenyl]propan-1-one
CID 134627410
2-bromo-1-[5-chloro-2-(trifluoromethoxy)phenyl]propan-1-one
CID 134619292
2-[4-(difluoromethyl)-3-(trifluoromethoxy)phenyl]acetic acid
CID 170998831
2-bromo-1-[4-(difluoromethoxy)-3-methoxyphenyl]propan-1-one
CID 19106513
2-bromo-1-[2-ethoxy-3-(trifluoromethoxy)phenyl]propan-1-one
CID 134618682
1-bromo-1-[2-(difluoromethyl)-6-(trifluoromethoxy)phenyl]propan-2-one
CID 134615708
2-bromo-1-[4-(difluoromethoxy)-3-methylphenyl]propan-1-one
CID 135743391
2-bromo-1-[2-fluoro-3-(trifluoromethoxy)phenyl]propan-1-one
CID 134619087
2-bromo-1-[2-sulfanyl-6-(trifluoromethoxy)phenyl]propan-1-one
CID 170837880

Frequently Asked Questions

What is the IUPAC name of 2-bromo-1-[4-(difluoromethyl)-3-(trifluoromethoxy)phenyl]propan-1-one?
The IUPAC name of 2-bromo-1-[4-(difluoromethyl)-3-(trifluoromethoxy)phenyl]propan-1-one (CID 134619233) is 2-bromo-1-[4-(difluoromethyl)-3-(trifluoromethoxy)phenyl]propan-1-one.
What is the SMILES notation for 2-bromo-1-[4-(difluoromethyl)-3-(trifluoromethoxy)phenyl]propan-1-one?
The canonical SMILES for 2-bromo-1-[4-(difluoromethyl)-3-(trifluoromethoxy)phenyl]propan-1-one is CC(Br)C(=O)c1ccc(C(F)F)c(OC(F)(F)F)c1.
What is the InChIKey of 2-bromo-1-[4-(difluoromethyl)-3-(trifluoromethoxy)phenyl]propan-1-one?
The InChIKey is YTIWNWSPCJGSFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8BrF5O2/c1-5(12)9(18)6-2-3-7(10(13)14)8(4-6)19-11(15,16)17/h2-5,10H,1H3.
What are the key properties of 2-bromo-1-[4-(difluoromethyl)-3-(trifluoromethoxy)phenyl]propan-1-one?
2-bromo-1-[4-(difluoromethyl)-3-(trifluoromethoxy)phenyl]propan-1-one has a molecular weight of 347.08 g/mol, XLogP of 4.49, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1-[4-(difluoromethyl)-3-(trifluoromethoxy)phenyl]propan-1-one is sourced from PubChem (CID 134619233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).