4-(1-bromo-2,2,2-trifluoroethyl)-1,2-diethylbenzene

C12H14BrF3 — CID 115483023

IUPAC4-(1-bromo-2,2,2-trifluoroethyl)-1,2-diethylbenzene
SMILESCCc1ccc(C(Br)C(F)(F)F)cc1CC
InChIInChI=1S/C12H14BrF3/c1-3-8-5-6-10(7-9(8)4-2)11(13)12(14,15)16/h5-7,11H,3-4H2,1-2H3
InChIKeyMDKUUOJHRSLCGP-UHFFFAOYSA-N
MW295.14 g/mol
LogP4.81
Rot. Bonds3

About 4-(1-bromo-2,2,2-trifluoroethyl)-1,2-diethylbenzene

4-(1-bromo-2,2,2-trifluoroethyl)-1,2-diethylbenzene (PubChem CID 115483023) has the molecular formula C12H14BrF3 and a molecular weight of 295.14 g/mol. Its IUPAC name is 4-(1-bromo-2,2,2-trifluoroethyl)-1,2-diethylbenzene.

Molecular Properties

Compound Name4-(1-bromo-2,2,2-trifluoroethyl)-1,2-diethylbenzene
PubChem CID115483023
Molecular FormulaC12H14BrF3
Molecular Weight295.14 g/mol
Exact Mass294.02
IUPAC Name4-(1-bromo-2,2,2-trifluoroethyl)-1,2-diethylbenzene
SMILESCCc1ccc(C(Br)C(F)(F)F)cc1CC
InChIInChI=1S/C12H14BrF3/c1-3-8-5-6-10(7-9(8)4-2)11(13)12(14,15)16/h5-7,11H,3-4H2,1-2H3
InChIKeyMDKUUOJHRSLCGP-UHFFFAOYSA-N
XLogP4.81
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.14
LogP ≤ 54.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 4-(1-bromo-2,2,2-trifluoroethyl)-1,2-diethylbenzene 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 4-(1-bromo-2,2,2-trifluoroethyl)-1,2-diethylbenzene?
The IUPAC name of 4-(1-bromo-2,2,2-trifluoroethyl)-1,2-diethylbenzene (CID 115483023) is 4-(1-bromo-2,2,2-trifluoroethyl)-1,2-diethylbenzene.
What is the SMILES notation for 4-(1-bromo-2,2,2-trifluoroethyl)-1,2-diethylbenzene?
The canonical SMILES for 4-(1-bromo-2,2,2-trifluoroethyl)-1,2-diethylbenzene is CCc1ccc(C(Br)C(F)(F)F)cc1CC.
What is the InChIKey of 4-(1-bromo-2,2,2-trifluoroethyl)-1,2-diethylbenzene?
The InChIKey is MDKUUOJHRSLCGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrF3/c1-3-8-5-6-10(7-9(8)4-2)11(13)12(14,15)16/h5-7,11H,3-4H2,1-2H3.
What are the key properties of 4-(1-bromo-2,2,2-trifluoroethyl)-1,2-diethylbenzene?
4-(1-bromo-2,2,2-trifluoroethyl)-1,2-diethylbenzene has a molecular weight of 295.14 g/mol, XLogP of 4.81, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-bromo-2,2,2-trifluoroethyl)-1,2-diethylbenzene is sourced from PubChem (CID 115483023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).