1-(4-bromo-3-chloro-2-fluorophenyl)-4,4,4-trifluorobutan-1-one

C10H6BrClF4O — CID 106761854

IUPAC1-(4-bromo-3-chloro-2-fluorophenyl)-4,4,4-trifluorobutan-1-one
SMILESO=C(CCC(F)(F)F)c1ccc(Br)c(Cl)c1F
InChIInChI=1S/C10H6BrClF4O/c11-6-2-1-5(9(13)8(6)12)7(17)3-4-10(14,15)16/h1-2H,3-4H2
InChIKeyLJUCUDJZLCPPDS-UHFFFAOYSA-N
MW333.51 g/mol
LogP4.77
Rot. Bonds3

About 1-(4-bromo-3-chloro-2-fluorophenyl)-4,4,4-trifluorobutan-1-one

1-(4-bromo-3-chloro-2-fluorophenyl)-4,4,4-trifluorobutan-1-one (PubChem CID 106761854) has the molecular formula C10H6BrClF4O and a molecular weight of 333.51 g/mol. Its IUPAC name is 1-(4-bromo-3-chloro-2-fluorophenyl)-4,4,4-trifluorobutan-1-one.

Molecular Properties

Compound Name1-(4-bromo-3-chloro-2-fluorophenyl)-4,4,4-trifluorobutan-1-one
PubChem CID106761854
Molecular FormulaC10H6BrClF4O
Molecular Weight333.51 g/mol
Exact Mass331.92
IUPAC Name1-(4-bromo-3-chloro-2-fluorophenyl)-4,4,4-trifluorobutan-1-one
SMILESO=C(CCC(F)(F)F)c1ccc(Br)c(Cl)c1F
InChIInChI=1S/C10H6BrClF4O/c11-6-2-1-5(9(13)8(6)12)7(17)3-4-10(14,15)16/h1-2H,3-4H2
InChIKeyLJUCUDJZLCPPDS-UHFFFAOYSA-N
XLogP4.77
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.51
LogP ≤ 54.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

1-(4-bromo-3-chloro-2-fluorophenyl)-3-(methylamino)propan-1-one
CID 106763954
1-(4-bromo-3-chloro-2-fluorophenyl)decan-1-one
CID 106764158
1-(3-bromo-2-fluorophenyl)-4,4,4-trifluorobutan-1-one
CID 89480353
1-(4-bromo-3-chloro-2-fluorophenyl)-3-piperidin-4-yloxypropan-1-one
CID 106763987
1-(3-bromo-2-chlorophenyl)-5,5,5-trifluoropentan-1-one
CID 115792374
1-(4-bromo-3-chloro-2-fluorophenyl)-2-(3,5-difluorophenyl)ethanone
CID 106761722
(E)-1-(4-bromo-3-chloro-2-fluorophenyl)pent-2-en-1-one
CID 106761967
1-(5-bromo-2-fluorophenyl)-4,4,4-trifluorobutan-1-one
CID 79953274
5,5,5-trifluoro-1-(2,3,4-trifluorophenyl)pentan-1-one
CID 115792229
(4-bromo-3-chloro-2-fluorophenyl)-(5-bromo-2-fluorophenyl)methanone
CID 106761942
2-(aminomethyl)-1-(4-bromo-3-chloro-2-fluorophenyl)-2-methylbutan-1-one
CID 106764103
1-(4-chloro-2-fluorophenyl)-5,5,5-trifluoropentan-1-one
CID 115515852

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-3-chloro-2-fluorophenyl)-4,4,4-trifluorobutan-1-one?
The IUPAC name of 1-(4-bromo-3-chloro-2-fluorophenyl)-4,4,4-trifluorobutan-1-one (CID 106761854) is 1-(4-bromo-3-chloro-2-fluorophenyl)-4,4,4-trifluorobutan-1-one.
What is the SMILES notation for 1-(4-bromo-3-chloro-2-fluorophenyl)-4,4,4-trifluorobutan-1-one?
The canonical SMILES for 1-(4-bromo-3-chloro-2-fluorophenyl)-4,4,4-trifluorobutan-1-one is O=C(CCC(F)(F)F)c1ccc(Br)c(Cl)c1F.
What is the InChIKey of 1-(4-bromo-3-chloro-2-fluorophenyl)-4,4,4-trifluorobutan-1-one?
The InChIKey is LJUCUDJZLCPPDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6BrClF4O/c11-6-2-1-5(9(13)8(6)12)7(17)3-4-10(14,15)16/h1-2H,3-4H2.
What are the key properties of 1-(4-bromo-3-chloro-2-fluorophenyl)-4,4,4-trifluorobutan-1-one?
1-(4-bromo-3-chloro-2-fluorophenyl)-4,4,4-trifluorobutan-1-one has a molecular weight of 333.51 g/mol, XLogP of 4.77, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-3-chloro-2-fluorophenyl)-4,4,4-trifluorobutan-1-one is sourced from PubChem (CID 106761854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).