1-(3-bromophenyl)-2-(4,4,4-trifluorobutoxy)ethanone

C12H12BrF3O2 — CID 82788646

IUPAC1-(3-bromophenyl)-2-(4,4,4-trifluorobutoxy)ethanone
SMILESO=C(COCCCC(F)(F)F)c1cccc(Br)c1
InChIInChI=1S/C12H12BrF3O2/c13-10-4-1-3-9(7-10)11(17)8-18-6-2-5-12(14,15)16/h1,3-4,7H,2,5-6,8H2
InChIKeyGUZJFAKNEJBHRU-UHFFFAOYSA-N
MW325.12 g/mol
LogP3.99
Rot. Bonds6

About 1-(3-bromophenyl)-2-(4,4,4-trifluorobutoxy)ethanone

1-(3-bromophenyl)-2-(4,4,4-trifluorobutoxy)ethanone (PubChem CID 82788646) has the molecular formula C12H12BrF3O2 and a molecular weight of 325.12 g/mol. Its IUPAC name is 1-(3-bromophenyl)-2-(4,4,4-trifluorobutoxy)ethanone.

Molecular Properties

Compound Name1-(3-bromophenyl)-2-(4,4,4-trifluorobutoxy)ethanone
PubChem CID82788646
Molecular FormulaC12H12BrF3O2
Molecular Weight325.12 g/mol
Exact Mass324.00
IUPAC Name1-(3-bromophenyl)-2-(4,4,4-trifluorobutoxy)ethanone
SMILESO=C(COCCCC(F)(F)F)c1cccc(Br)c1
InChIInChI=1S/C12H12BrF3O2/c13-10-4-1-3-9(7-10)11(17)8-18-6-2-5-12(14,15)16/h1,3-4,7H,2,5-6,8H2
InChIKeyGUZJFAKNEJBHRU-UHFFFAOYSA-N
XLogP3.99
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.12
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[2-(3-bromophenyl)-2-oxoethyl] carbamate
CID 67555042
2-(3,3-dimethylbutoxy)-1-(3-fluorophenyl)ethanone
CID 66234529
1-(3-bromophenyl)propan-1-one;ethane
CID 145351715
1-(2,4-difluorophenyl)-2-(4,4,4-trifluorobutoxy)ethanone
CID 82789308
1-(3-bromophenyl)-2-[(4-chlorophenyl)methoxy]ethanone
CID 65126287
1-(3-bromophenyl)-2-(2-methylpentoxy)ethanone
CID 103284438
[2-(3-bromophenyl)-2-oxoethyl] 4-(trifluoromethoxy)benzoate
CID 2461783
[2-(3-bromophenyl)-2-oxoethyl] propanoate
CID 174958294
[2-oxo-2-[3-(trifluoromethyl)phenyl]ethyl] 2-[(3-bromobenzoyl)amino]acetate
CID 31667006
1-(3-fluorophenyl)-2-(2,2,2-trifluoroethoxy)ethanone
CID 43799454
1-phenyl-3-(4,4,4-trifluorobutoxy)propan-2-one
CID 82787955
[2-(3-bromophenyl)-2-oxoethyl] 2-ethylbutanoate
CID 2404662

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromophenyl)-2-(4,4,4-trifluorobutoxy)ethanone?
The IUPAC name of 1-(3-bromophenyl)-2-(4,4,4-trifluorobutoxy)ethanone (CID 82788646) is 1-(3-bromophenyl)-2-(4,4,4-trifluorobutoxy)ethanone.
What is the SMILES notation for 1-(3-bromophenyl)-2-(4,4,4-trifluorobutoxy)ethanone?
The canonical SMILES for 1-(3-bromophenyl)-2-(4,4,4-trifluorobutoxy)ethanone is O=C(COCCCC(F)(F)F)c1cccc(Br)c1.
What is the InChIKey of 1-(3-bromophenyl)-2-(4,4,4-trifluorobutoxy)ethanone?
The InChIKey is GUZJFAKNEJBHRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrF3O2/c13-10-4-1-3-9(7-10)11(17)8-18-6-2-5-12(14,15)16/h1,3-4,7H,2,5-6,8H2.
What are the key properties of 1-(3-bromophenyl)-2-(4,4,4-trifluorobutoxy)ethanone?
1-(3-bromophenyl)-2-(4,4,4-trifluorobutoxy)ethanone has a molecular weight of 325.12 g/mol, XLogP of 3.99, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromophenyl)-2-(4,4,4-trifluorobutoxy)ethanone is sourced from PubChem (CID 82788646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).