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

C12H12BrF3O2 — CID 134618862

IUPAC2-bromo-1-[3-ethoxy-4-(trifluoromethyl)phenyl]propan-1-one
SMILESCCOc1cc(C(=O)C(C)Br)ccc1C(F)(F)F
InChIInChI=1S/C12H12BrF3O2/c1-3-18-10-6-8(11(17)7(2)13)4-5-9(10)12(14,15)16/h4-7H,3H2,1-2H3
InChIKeyIJJBQSQMRHVOHJ-UHFFFAOYSA-N
MW325.12 g/mol
LogP4.07
Rot. Bonds4

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

2-bromo-1-[3-ethoxy-4-(trifluoromethyl)phenyl]propan-1-one (PubChem CID 134618862) has the molecular formula C12H12BrF3O2 and a molecular weight of 325.12 g/mol. Its IUPAC name is 2-bromo-1-[3-ethoxy-4-(trifluoromethyl)phenyl]propan-1-one.

Molecular Properties

Compound Name2-bromo-1-[3-ethoxy-4-(trifluoromethyl)phenyl]propan-1-one
PubChem CID134618862
Molecular FormulaC12H12BrF3O2
Molecular Weight325.12 g/mol
Exact Mass324.00
IUPAC Name2-bromo-1-[3-ethoxy-4-(trifluoromethyl)phenyl]propan-1-one
SMILESCCOc1cc(C(=O)C(C)Br)ccc1C(F)(F)F
InChIInChI=1S/C12H12BrF3O2/c1-3-18-10-6-8(11(17)7(2)13)4-5-9(10)12(14,15)16/h4-7H,3H2,1-2H3
InChIKeyIJJBQSQMRHVOHJ-UHFFFAOYSA-N
XLogP4.07
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.12
LogP ≤ 54.07
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

2-bromo-1-[4-(difluoromethyl)-3-(trifluoromethoxy)phenyl]propan-1-one
CID 134619233
N-[4-(2-bromopropanoyl)-2-ethoxyphenyl]-2-ethylbutanamide
CID 82258715
2-bromo-1-(2-ethoxy-5-fluorophenyl)propan-1-one
CID 134618705
1-(3-bromo-4-ethoxyphenyl)-2-methylpropan-1-one
CID 104656822
1-[3-(cyclopropylmethoxy)-4-(trifluoromethyl)phenyl]propan-1-one
CID 161120964
2-bromo-1-(3-ethoxy-2-fluorophenyl)propan-1-one
CID 134618855
ethyl 3-[4-bromo-3-(trifluoromethyl)phenyl]-2-fluoro-3-oxopropanoate
CID 19358354
2-bromo-1-[2-ethoxy-3-(trifluoromethoxy)phenyl]propan-1-one
CID 134618682
2-bromo-1-[4-(chloromethyl)-3-methoxyphenyl]propan-1-one
CID 131346277
2-amino-1-(4-ethoxy-3-fluorophenyl)propan-1-one
CID 82284127
2-bromo-1-[4-(difluoromethoxy)-3-methoxyphenyl]propan-1-one
CID 19106513
(2R)-1-[3,5-bis(trifluoromethyl)phenyl]-2-bromopropan-1-one
CID 90951928

Frequently Asked Questions

What is the IUPAC name of 2-bromo-1-[3-ethoxy-4-(trifluoromethyl)phenyl]propan-1-one?
The IUPAC name of 2-bromo-1-[3-ethoxy-4-(trifluoromethyl)phenyl]propan-1-one (CID 134618862) is 2-bromo-1-[3-ethoxy-4-(trifluoromethyl)phenyl]propan-1-one.
What is the SMILES notation for 2-bromo-1-[3-ethoxy-4-(trifluoromethyl)phenyl]propan-1-one?
The canonical SMILES for 2-bromo-1-[3-ethoxy-4-(trifluoromethyl)phenyl]propan-1-one is CCOc1cc(C(=O)C(C)Br)ccc1C(F)(F)F.
What is the InChIKey of 2-bromo-1-[3-ethoxy-4-(trifluoromethyl)phenyl]propan-1-one?
The InChIKey is IJJBQSQMRHVOHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrF3O2/c1-3-18-10-6-8(11(17)7(2)13)4-5-9(10)12(14,15)16/h4-7H,3H2,1-2H3.
What are the key properties of 2-bromo-1-[3-ethoxy-4-(trifluoromethyl)phenyl]propan-1-one?
2-bromo-1-[3-ethoxy-4-(trifluoromethyl)phenyl]propan-1-one has a molecular weight of 325.12 g/mol, XLogP of 4.07, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1-[3-ethoxy-4-(trifluoromethyl)phenyl]propan-1-one is sourced from PubChem (CID 134618862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).