1-(4-bromo-2-chloro-3-fluorophenyl)-2,2,2-trifluoroethanone

C8H2BrClF4O — CID 121303267

IUPAC1-(4-bromo-2-chloro-3-fluorophenyl)-2,2,2-trifluoroethanone
SMILESO=C(c1ccc(Br)c(F)c1Cl)C(F)(F)F
InChIInChI=1S/C8H2BrClF4O/c9-4-2-1-3(5(10)6(4)11)7(15)8(12,13)14/h1-2H
InChIKeyDMKYMJHNPKVGAQ-UHFFFAOYSA-N
MW305.45 g/mol
LogP3.99
Rot. Bonds1

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

1-(4-bromo-2-chloro-3-fluorophenyl)-2,2,2-trifluoroethanone (PubChem CID 121303267) has the molecular formula C8H2BrClF4O and a molecular weight of 305.45 g/mol. Its IUPAC name is 1-(4-bromo-2-chloro-3-fluorophenyl)-2,2,2-trifluoroethanone.

Molecular Properties

Compound Name1-(4-bromo-2-chloro-3-fluorophenyl)-2,2,2-trifluoroethanone
PubChem CID121303267
Molecular FormulaC8H2BrClF4O
Molecular Weight305.45 g/mol
Exact Mass303.89
IUPAC Name1-(4-bromo-2-chloro-3-fluorophenyl)-2,2,2-trifluoroethanone
SMILESO=C(c1ccc(Br)c(F)c1Cl)C(F)(F)F
InChIInChI=1S/C8H2BrClF4O/c9-4-2-1-3(5(10)6(4)11)7(15)8(12,13)14/h1-2H
InChIKeyDMKYMJHNPKVGAQ-UHFFFAOYSA-N
XLogP3.99
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.45
LogP ≤ 53.99
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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Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-2-chloro-3-fluorophenyl)-2,2,2-trifluoroethanone?
The IUPAC name of 1-(4-bromo-2-chloro-3-fluorophenyl)-2,2,2-trifluoroethanone (CID 121303267) is 1-(4-bromo-2-chloro-3-fluorophenyl)-2,2,2-trifluoroethanone.
What is the SMILES notation for 1-(4-bromo-2-chloro-3-fluorophenyl)-2,2,2-trifluoroethanone?
The canonical SMILES for 1-(4-bromo-2-chloro-3-fluorophenyl)-2,2,2-trifluoroethanone is O=C(c1ccc(Br)c(F)c1Cl)C(F)(F)F.
What is the InChIKey of 1-(4-bromo-2-chloro-3-fluorophenyl)-2,2,2-trifluoroethanone?
The InChIKey is DMKYMJHNPKVGAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H2BrClF4O/c9-4-2-1-3(5(10)6(4)11)7(15)8(12,13)14/h1-2H.
What are the key properties of 1-(4-bromo-2-chloro-3-fluorophenyl)-2,2,2-trifluoroethanone?
1-(4-bromo-2-chloro-3-fluorophenyl)-2,2,2-trifluoroethanone has a molecular weight of 305.45 g/mol, XLogP of 3.99, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-2-chloro-3-fluorophenyl)-2,2,2-trifluoroethanone is sourced from PubChem (CID 121303267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).