3-bromo-4-(2,3,4-trifluorophenyl)butan-2-one

C10H8BrF3O — CID 62394081

IUPAC3-bromo-4-(2,3,4-trifluorophenyl)butan-2-one
SMILESCC(=O)C(Br)Cc1ccc(F)c(F)c1F
InChIInChI=1S/C10H8BrF3O/c1-5(15)7(11)4-6-2-3-8(12)10(14)9(6)13/h2-3,7H,4H2,1H3
InChIKeySHCZWKXWAAEKFJ-UHFFFAOYSA-N
MW281.07 g/mol
LogP3.00
Rot. Bonds3

About 3-bromo-4-(2,3,4-trifluorophenyl)butan-2-one

3-bromo-4-(2,3,4-trifluorophenyl)butan-2-one (PubChem CID 62394081) has the molecular formula C10H8BrF3O and a molecular weight of 281.07 g/mol. Its IUPAC name is 3-bromo-4-(2,3,4-trifluorophenyl)butan-2-one.

Molecular Properties

Compound Name3-bromo-4-(2,3,4-trifluorophenyl)butan-2-one
PubChem CID62394081
Molecular FormulaC10H8BrF3O
Molecular Weight281.07 g/mol
Exact Mass279.97
IUPAC Name3-bromo-4-(2,3,4-trifluorophenyl)butan-2-one
SMILESCC(=O)C(Br)Cc1ccc(F)c(F)c1F
InChIInChI=1S/C10H8BrF3O/c1-5(15)7(11)4-6-2-3-8(12)10(14)9(6)13/h2-3,7H,4H2,1H3
InChIKeySHCZWKXWAAEKFJ-UHFFFAOYSA-N
XLogP3.00
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.07
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-(2,3,4-trifluorophenyl)butan-2-one?
The IUPAC name of 3-bromo-4-(2,3,4-trifluorophenyl)butan-2-one (CID 62394081) is 3-bromo-4-(2,3,4-trifluorophenyl)butan-2-one.
What is the SMILES notation for 3-bromo-4-(2,3,4-trifluorophenyl)butan-2-one?
The canonical SMILES for 3-bromo-4-(2,3,4-trifluorophenyl)butan-2-one is CC(=O)C(Br)Cc1ccc(F)c(F)c1F.
What is the InChIKey of 3-bromo-4-(2,3,4-trifluorophenyl)butan-2-one?
The InChIKey is SHCZWKXWAAEKFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8BrF3O/c1-5(15)7(11)4-6-2-3-8(12)10(14)9(6)13/h2-3,7H,4H2,1H3.
What are the key properties of 3-bromo-4-(2,3,4-trifluorophenyl)butan-2-one?
3-bromo-4-(2,3,4-trifluorophenyl)butan-2-one has a molecular weight of 281.07 g/mol, XLogP of 3.00, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-(2,3,4-trifluorophenyl)butan-2-one is sourced from PubChem (CID 62394081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).