1-(4-bromo-2-fluorophenyl)-3-(3,4,5-trifluorophenyl)propan-1-one

C15H9BrF4O — CID 24726632

IUPAC1-(4-bromo-2-fluorophenyl)-3-(3,4,5-trifluorophenyl)propan-1-one
SMILESO=C(CCc1cc(F)c(F)c(F)c1)c1ccc(Br)cc1F
InChIInChI=1S/C15H9BrF4O/c16-9-2-3-10(11(17)7-9)14(21)4-1-8-5-12(18)15(20)13(19)6-8/h2-3,5-7H,1,4H2
InChIKeyGUALSTPJSOEGDA-UHFFFAOYSA-N
MW361.13 g/mol
LogP4.82
Rot. Bonds4

About 1-(4-bromo-2-fluorophenyl)-3-(3,4,5-trifluorophenyl)propan-1-one

1-(4-bromo-2-fluorophenyl)-3-(3,4,5-trifluorophenyl)propan-1-one (PubChem CID 24726632) has the molecular formula C15H9BrF4O and a molecular weight of 361.13 g/mol. Its IUPAC name is 1-(4-bromo-2-fluorophenyl)-3-(3,4,5-trifluorophenyl)propan-1-one.

Molecular Properties

Compound Name1-(4-bromo-2-fluorophenyl)-3-(3,4,5-trifluorophenyl)propan-1-one
PubChem CID24726632
Molecular FormulaC15H9BrF4O
Molecular Weight361.13 g/mol
Exact Mass359.98
IUPAC Name1-(4-bromo-2-fluorophenyl)-3-(3,4,5-trifluorophenyl)propan-1-one
SMILESO=C(CCc1cc(F)c(F)c(F)c1)c1ccc(Br)cc1F
InChIInChI=1S/C15H9BrF4O/c16-9-2-3-10(11(17)7-9)14(21)4-1-8-5-12(18)15(20)13(19)6-8/h2-3,5-7H,1,4H2
InChIKeyGUALSTPJSOEGDA-UHFFFAOYSA-N
XLogP4.82
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.13
LogP ≤ 54.82
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-(2,4-difluorophenyl)-3-(3,4,5-trifluorophenyl)propan-1-one
CID 24726641
1-(4-bromo-2-fluorophenyl)-5-methylhexan-1-one
CID 114905932
1-(4-bromo-2-fluorophenyl)hex-4-yn-1-one
CID 114905936
1-(4-bromo-2-fluorophenyl)-3-(2,3-dimethylphenyl)propan-1-one
CID 24726252
1,2-bis(4-bromo-2-fluorophenyl)ethanone
CID 114905955
methyl 5-(4-bromo-2-fluorophenyl)-5-oxopentanoate
CID 146010769
3-(4-bromo-2-fluorophenyl)-3-oxopropanal
CID 82967650
1-(3,4-difluorophenyl)-3-(3,4,5-trifluorophenyl)propan-1-one
CID 24726642
1-(4-chloro-2-fluorophenyl)-3-(4-chlorophenyl)propan-1-one
CID 24726100
[2-(4-bromo-2-fluorophenyl)-2-oxoethyl] formate
CID 90436030
1-(4-bromo-2-fluorophenyl)pent-3-yn-1-one
CID 114905951
1-(4-bromo-2-fluorophenyl)-2-(4-tert-butylphenyl)ethanone
CID 114905791

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-2-fluorophenyl)-3-(3,4,5-trifluorophenyl)propan-1-one?
The IUPAC name of 1-(4-bromo-2-fluorophenyl)-3-(3,4,5-trifluorophenyl)propan-1-one (CID 24726632) is 1-(4-bromo-2-fluorophenyl)-3-(3,4,5-trifluorophenyl)propan-1-one.
What is the SMILES notation for 1-(4-bromo-2-fluorophenyl)-3-(3,4,5-trifluorophenyl)propan-1-one?
The canonical SMILES for 1-(4-bromo-2-fluorophenyl)-3-(3,4,5-trifluorophenyl)propan-1-one is O=C(CCc1cc(F)c(F)c(F)c1)c1ccc(Br)cc1F.
What is the InChIKey of 1-(4-bromo-2-fluorophenyl)-3-(3,4,5-trifluorophenyl)propan-1-one?
The InChIKey is GUALSTPJSOEGDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9BrF4O/c16-9-2-3-10(11(17)7-9)14(21)4-1-8-5-12(18)15(20)13(19)6-8/h2-3,5-7H,1,4H2.
What are the key properties of 1-(4-bromo-2-fluorophenyl)-3-(3,4,5-trifluorophenyl)propan-1-one?
1-(4-bromo-2-fluorophenyl)-3-(3,4,5-trifluorophenyl)propan-1-one has a molecular weight of 361.13 g/mol, XLogP of 4.82, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-2-fluorophenyl)-3-(3,4,5-trifluorophenyl)propan-1-one is sourced from PubChem (CID 24726632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).