1-(5-bromo-2-fluorophenyl)-4-(2,2,2-trifluoroethoxy)butan-2-one

C12H11BrF4O2 — CID 103146759

IUPAC1-(5-bromo-2-fluorophenyl)-4-(2,2,2-trifluoroethoxy)butan-2-one
SMILESO=C(CCOCC(F)(F)F)Cc1cc(Br)ccc1F
InChIInChI=1S/C12H11BrF4O2/c13-9-1-2-11(14)8(5-9)6-10(18)3-4-19-7-12(15,16)17/h1-2,5H,3-4,6-7H2
InChIKeyQCVXAKNDHCRURI-UHFFFAOYSA-N
MW343.11 g/mol
LogP3.67
Rot. Bonds6

About 1-(5-bromo-2-fluorophenyl)-4-(2,2,2-trifluoroethoxy)butan-2-one

1-(5-bromo-2-fluorophenyl)-4-(2,2,2-trifluoroethoxy)butan-2-one (PubChem CID 103146759) has the molecular formula C12H11BrF4O2 and a molecular weight of 343.11 g/mol. Its IUPAC name is 1-(5-bromo-2-fluorophenyl)-4-(2,2,2-trifluoroethoxy)butan-2-one.

Molecular Properties

Compound Name1-(5-bromo-2-fluorophenyl)-4-(2,2,2-trifluoroethoxy)butan-2-one
PubChem CID103146759
Molecular FormulaC12H11BrF4O2
Molecular Weight343.11 g/mol
Exact Mass341.99
IUPAC Name1-(5-bromo-2-fluorophenyl)-4-(2,2,2-trifluoroethoxy)butan-2-one
SMILESO=C(CCOCC(F)(F)F)Cc1cc(Br)ccc1F
InChIInChI=1S/C12H11BrF4O2/c13-9-1-2-11(14)8(5-9)6-10(18)3-4-19-7-12(15,16)17/h1-2,5H,3-4,6-7H2
InChIKeyQCVXAKNDHCRURI-UHFFFAOYSA-N
XLogP3.67
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.11
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-(5-bromo-2-fluorophenyl)-4-(2,2,2-trifluoroethoxy)butan-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(5-bromo-2-methoxyphenyl)-4-(2,2,2-trifluoroethoxy)butan-2-one
CID 103146880
N-[(5-bromo-2-fluorophenyl)methyl]-N-methyl-3-(2,2,2-trifluoroethoxy)propanamide
CID 134005406
1-(3,4-difluorophenyl)-4-(2,2,2-trifluoroethoxy)butan-2-one
CID 103146757
1-(4-bromothiophen-2-yl)-4-(2,2,2-trifluoroethoxy)butan-2-one
CID 103146964
1-(5-bromo-2-fluorophenyl)-3-propoxypropan-2-one
CID 62621749
1-(2-methylphenyl)-4-(2,2,2-trifluoroethoxy)butan-2-one
CID 113229487
1-(3-bromothiophen-2-yl)-4-(2,2,2-trifluoroethoxy)butan-2-one
CID 103146926
4-(4-aminophenyl)-1-(5-bromo-2-fluorophenyl)butan-2-one
CID 116605593
1-(5-bromo-2-fluorophenyl)-3-(2,2,2-trifluoroethoxy)propan-2-amine
CID 103214921
1-(2-methoxy-5-methylphenyl)-4-(2,2,2-trifluoroethoxy)butan-2-one
CID 103146844
1-(5-bromo-2-fluorophenyl)-3-(4-chlorophenyl)propan-2-one
CID 55095977
1-(5-bromo-2-fluorophenyl)-3-tert-butylsulfanylpropan-2-one
CID 65133139

Frequently Asked Questions

What is the IUPAC name of 1-(5-bromo-2-fluorophenyl)-4-(2,2,2-trifluoroethoxy)butan-2-one?
The IUPAC name of 1-(5-bromo-2-fluorophenyl)-4-(2,2,2-trifluoroethoxy)butan-2-one (CID 103146759) is 1-(5-bromo-2-fluorophenyl)-4-(2,2,2-trifluoroethoxy)butan-2-one.
What is the SMILES notation for 1-(5-bromo-2-fluorophenyl)-4-(2,2,2-trifluoroethoxy)butan-2-one?
The canonical SMILES for 1-(5-bromo-2-fluorophenyl)-4-(2,2,2-trifluoroethoxy)butan-2-one is O=C(CCOCC(F)(F)F)Cc1cc(Br)ccc1F.
What is the InChIKey of 1-(5-bromo-2-fluorophenyl)-4-(2,2,2-trifluoroethoxy)butan-2-one?
The InChIKey is QCVXAKNDHCRURI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrF4O2/c13-9-1-2-11(14)8(5-9)6-10(18)3-4-19-7-12(15,16)17/h1-2,5H,3-4,6-7H2.
What are the key properties of 1-(5-bromo-2-fluorophenyl)-4-(2,2,2-trifluoroethoxy)butan-2-one?
1-(5-bromo-2-fluorophenyl)-4-(2,2,2-trifluoroethoxy)butan-2-one has a molecular weight of 343.11 g/mol, XLogP of 3.67, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromo-2-fluorophenyl)-4-(2,2,2-trifluoroethoxy)butan-2-one is sourced from PubChem (CID 103146759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).