bis[2-(bromomethyl)-3,4,5-trifluorophenyl]methanone

C15H6Br2F6O — CID 139698700

IUPACbis[2-(bromomethyl)-3,4,5-trifluorophenyl]methanone
SMILESO=C(c1cc(F)c(F)c(F)c1CBr)c1cc(F)c(F)c(F)c1CBr
InChIInChI=1S/C15H6Br2F6O/c16-3-7-5(1-9(18)13(22)11(7)20)15(24)6-2-10(19)14(23)12(21)8(6)4-17/h1-2H,3-4H2
InChIKeyNLEBVEOTBSOYNJ-UHFFFAOYSA-N
MW476.01 g/mol
LogP5.54
Rot. Bonds4

About bis[2-(bromomethyl)-3,4,5-trifluorophenyl]methanone

bis[2-(bromomethyl)-3,4,5-trifluorophenyl]methanone (PubChem CID 139698700) has the molecular formula C15H6Br2F6O and a molecular weight of 476.01 g/mol. Its IUPAC name is bis[2-(bromomethyl)-3,4,5-trifluorophenyl]methanone.

Molecular Properties

Compound Namebis[2-(bromomethyl)-3,4,5-trifluorophenyl]methanone
PubChem CID139698700
Molecular FormulaC15H6Br2F6O
Molecular Weight476.01 g/mol
Exact Mass473.87
IUPAC Namebis[2-(bromomethyl)-3,4,5-trifluorophenyl]methanone
SMILESO=C(c1cc(F)c(F)c(F)c1CBr)c1cc(F)c(F)c(F)c1CBr
InChIInChI=1S/C15H6Br2F6O/c16-3-7-5(1-9(18)13(22)11(7)20)15(24)6-2-10(19)14(23)12(21)8(6)4-17/h1-2H,3-4H2
InChIKeyNLEBVEOTBSOYNJ-UHFFFAOYSA-N
XLogP5.54
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.01
LogP ≤ 55.54
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'}

Analyze bis[2-(bromomethyl)-3,4,5-trifluorophenyl]methanone with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of bis[2-(bromomethyl)-3,4,5-trifluorophenyl]methanone?
The IUPAC name of bis[2-(bromomethyl)-3,4,5-trifluorophenyl]methanone (CID 139698700) is bis[2-(bromomethyl)-3,4,5-trifluorophenyl]methanone.
What is the SMILES notation for bis[2-(bromomethyl)-3,4,5-trifluorophenyl]methanone?
The canonical SMILES for bis[2-(bromomethyl)-3,4,5-trifluorophenyl]methanone is O=C(c1cc(F)c(F)c(F)c1CBr)c1cc(F)c(F)c(F)c1CBr.
What is the InChIKey of bis[2-(bromomethyl)-3,4,5-trifluorophenyl]methanone?
The InChIKey is NLEBVEOTBSOYNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H6Br2F6O/c16-3-7-5(1-9(18)13(22)11(7)20)15(24)6-2-10(19)14(23)12(21)8(6)4-17/h1-2H,3-4H2.
What are the key properties of bis[2-(bromomethyl)-3,4,5-trifluorophenyl]methanone?
bis[2-(bromomethyl)-3,4,5-trifluorophenyl]methanone has a molecular weight of 476.01 g/mol, XLogP of 5.54, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for bis[2-(bromomethyl)-3,4,5-trifluorophenyl]methanone is sourced from PubChem (CID 139698700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).