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

C11H10BrF3O — CID 59713016

IUPAC1-bromo-1-[3-(trifluoromethyl)phenyl]butan-2-one
SMILESCCC(=O)C(Br)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C11H10BrF3O/c1-2-9(16)10(12)7-4-3-5-8(6-7)11(13,14)15/h3-6,10H,2H2,1H3
InChIKeyWTPXRGIFDZEEBX-UHFFFAOYSA-N
MW295.10 g/mol
LogP4.12
Rot. Bonds3

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

1-bromo-1-[3-(trifluoromethyl)phenyl]butan-2-one (PubChem CID 59713016) has the molecular formula C11H10BrF3O and a molecular weight of 295.10 g/mol. Its IUPAC name is 1-bromo-1-[3-(trifluoromethyl)phenyl]butan-2-one.

Molecular Properties

Compound Name1-bromo-1-[3-(trifluoromethyl)phenyl]butan-2-one
PubChem CID59713016
Molecular FormulaC11H10BrF3O
Molecular Weight295.10 g/mol
Exact Mass293.99
IUPAC Name1-bromo-1-[3-(trifluoromethyl)phenyl]butan-2-one
SMILESCCC(=O)C(Br)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C11H10BrF3O/c1-2-9(16)10(12)7-4-3-5-8(6-7)11(13,14)15/h3-6,10H,2H2,1H3
InChIKeyWTPXRGIFDZEEBX-UHFFFAOYSA-N
XLogP4.12
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.10
LogP ≤ 54.12
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

ethyl 2-bromo-2-[3-(trifluoromethyl)phenyl]acetate
CID 12717579
1-methoxy-1-[3-(trifluoromethyl)phenyl]butan-2-one
CID 83225619
ethyl 2-bromo-2-[3-(trifluoromethyl)phenyl]ethanehydrazonate
CID 70376561
2-[3-(trifluoromethyl)phenoxy]pentan-3-one
CID 64868237
ethyl 2-hydroxy-3-[3-(trifluoromethyl)phenyl]butanoate
CID 66290861
3-amino-2-[3-(trifluoromethyl)phenyl]pentanoic acid
CID 57455752
3,3-dimethyl-1-[3-(trifluoromethyl)phenyl]butan-1-ol
CID 63890426
4-amino-3-[3-(trifluoromethyl)phenyl]pentanoic acid
CID 66099186
3,4-dihydroxy-4-[3-(trifluoromethyl)phenyl]butan-2-one
CID 71379717
1-phenyl-1-[3-(trifluoromethyl)phenyl]propan-2-one
CID 70513343
3-(diethylamino)-3-[3-(trifluoromethyl)phenyl]propanoic acid
CID 64527201
ethyl 2,2-difluoro-3-hydroxy-3-[3-(trifluoromethyl)phenyl]propanoate
CID 60723433

Frequently Asked Questions

What is the IUPAC name of 1-bromo-1-[3-(trifluoromethyl)phenyl]butan-2-one?
The IUPAC name of 1-bromo-1-[3-(trifluoromethyl)phenyl]butan-2-one (CID 59713016) is 1-bromo-1-[3-(trifluoromethyl)phenyl]butan-2-one.
What is the SMILES notation for 1-bromo-1-[3-(trifluoromethyl)phenyl]butan-2-one?
The canonical SMILES for 1-bromo-1-[3-(trifluoromethyl)phenyl]butan-2-one is CCC(=O)C(Br)c1cccc(C(F)(F)F)c1.
What is the InChIKey of 1-bromo-1-[3-(trifluoromethyl)phenyl]butan-2-one?
The InChIKey is WTPXRGIFDZEEBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10BrF3O/c1-2-9(16)10(12)7-4-3-5-8(6-7)11(13,14)15/h3-6,10H,2H2,1H3.
What are the key properties of 1-bromo-1-[3-(trifluoromethyl)phenyl]butan-2-one?
1-bromo-1-[3-(trifluoromethyl)phenyl]butan-2-one has a molecular weight of 295.10 g/mol, XLogP of 4.12, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-1-[3-(trifluoromethyl)phenyl]butan-2-one is sourced from PubChem (CID 59713016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).