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

C10H7Br2F3O — CID 134622834

IUPAC3-bromo-1-[2-bromo-4-(trifluoromethyl)phenyl]propan-1-one
SMILESO=C(CCBr)c1ccc(C(F)(F)F)cc1Br
InChIInChI=1S/C10H7Br2F3O/c11-4-3-9(16)7-2-1-6(5-8(7)12)10(13,14)15/h1-2,5H,3-4H2
InChIKeyHVGKSWQWJAJRJR-UHFFFAOYSA-N
MW359.97 g/mol
LogP4.44
Rot. Bonds3

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

3-bromo-1-[2-bromo-4-(trifluoromethyl)phenyl]propan-1-one (PubChem CID 134622834) has the molecular formula C10H7Br2F3O and a molecular weight of 359.97 g/mol. Its IUPAC name is 3-bromo-1-[2-bromo-4-(trifluoromethyl)phenyl]propan-1-one.

Molecular Properties

Compound Name3-bromo-1-[2-bromo-4-(trifluoromethyl)phenyl]propan-1-one
PubChem CID134622834
Molecular FormulaC10H7Br2F3O
Molecular Weight359.97 g/mol
Exact Mass357.88
IUPAC Name3-bromo-1-[2-bromo-4-(trifluoromethyl)phenyl]propan-1-one
SMILESO=C(CCBr)c1ccc(C(F)(F)F)cc1Br
InChIInChI=1S/C10H7Br2F3O/c11-4-3-9(16)7-2-1-6(5-8(7)12)10(13,14)15/h1-2,5H,3-4H2
InChIKeyHVGKSWQWJAJRJR-UHFFFAOYSA-N
XLogP4.44
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.97
LogP ≤ 54.44
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-methoxy-4-(trifluoromethyl)phenyl]propan-1-one
CID 134625236
3-bromo-1-[2-(difluoromethoxy)-4-(trifluoromethyl)phenyl]propan-1-one
CID 134625137
3-bromo-1-[2-nitro-5-(trifluoromethyl)phenyl]propan-1-one
CID 134624624
5-bromo-1-[2-chloro-5-(trifluoromethyl)phenyl]pentan-1-one
CID 146009577
1-[2-bromo-5-(trifluoromethyl)phenyl]pent-4-en-1-one
CID 114974910
1-bromo-3-[2-bromo-4-(trifluoromethyl)phenyl]propan-2-one
CID 134616187
4,4,4-trifluoro-1-[2-methyl-4-(trifluoromethyl)phenyl]butan-1-one
CID 102752652
3-bromo-1-(2-bromo-4-ethoxyphenyl)propan-1-one
CID 134624468
bis[2-(bromomethyl)-4-(trifluoromethyl)phenyl]methanone
CID 139698594
3-chloro-1-[2-methyl-4-(trifluoromethyl)phenyl]propan-1-one
CID 175668332
methyl 2-[3-bromo-4-(3-bromopropanoyl)phenyl]acetate
CID 134634909
2-bromo-1-[2-chloro-5-(trifluoromethyl)phenyl]ethanone
CID 2783183

Frequently Asked Questions

What is the IUPAC name of 3-bromo-1-[2-bromo-4-(trifluoromethyl)phenyl]propan-1-one?
The IUPAC name of 3-bromo-1-[2-bromo-4-(trifluoromethyl)phenyl]propan-1-one (CID 134622834) is 3-bromo-1-[2-bromo-4-(trifluoromethyl)phenyl]propan-1-one.
What is the SMILES notation for 3-bromo-1-[2-bromo-4-(trifluoromethyl)phenyl]propan-1-one?
The canonical SMILES for 3-bromo-1-[2-bromo-4-(trifluoromethyl)phenyl]propan-1-one is O=C(CCBr)c1ccc(C(F)(F)F)cc1Br.
What is the InChIKey of 3-bromo-1-[2-bromo-4-(trifluoromethyl)phenyl]propan-1-one?
The InChIKey is HVGKSWQWJAJRJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7Br2F3O/c11-4-3-9(16)7-2-1-6(5-8(7)12)10(13,14)15/h1-2,5H,3-4H2.
What are the key properties of 3-bromo-1-[2-bromo-4-(trifluoromethyl)phenyl]propan-1-one?
3-bromo-1-[2-bromo-4-(trifluoromethyl)phenyl]propan-1-one has a molecular weight of 359.97 g/mol, XLogP of 4.44, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-1-[2-bromo-4-(trifluoromethyl)phenyl]propan-1-one is sourced from PubChem (CID 134622834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).