2-bromo-4-(1-chloro-2,2,3,3,3-pentafluoropropyl)-1,3,5-trimethylbenzene

C12H11BrClF5 — CID 114249301

IUPAC2-bromo-4-(1-chloro-2,2,3,3,3-pentafluoropropyl)-1,3,5-trimethylbenzene
SMILESCc1cc(C)c(C(Cl)C(F)(F)C(F)(F)F)c(C)c1Br
InChIInChI=1S/C12H11BrClF5/c1-5-4-6(2)9(13)7(3)8(5)10(14)11(15,16)12(17,18)19/h4,10H,1-3H3
InChIKeyKRMUVCFDBYHOOL-UHFFFAOYSA-N
MW365.57 g/mol
LogP5.85
Rot. Bonds2

About 2-bromo-4-(1-chloro-2,2,3,3,3-pentafluoropropyl)-1,3,5-trimethylbenzene

2-bromo-4-(1-chloro-2,2,3,3,3-pentafluoropropyl)-1,3,5-trimethylbenzene (PubChem CID 114249301) has the molecular formula C12H11BrClF5 and a molecular weight of 365.57 g/mol. Its IUPAC name is 2-bromo-4-(1-chloro-2,2,3,3,3-pentafluoropropyl)-1,3,5-trimethylbenzene.

Molecular Properties

Compound Name2-bromo-4-(1-chloro-2,2,3,3,3-pentafluoropropyl)-1,3,5-trimethylbenzene
PubChem CID114249301
Molecular FormulaC12H11BrClF5
Molecular Weight365.57 g/mol
Exact Mass363.97
IUPAC Name2-bromo-4-(1-chloro-2,2,3,3,3-pentafluoropropyl)-1,3,5-trimethylbenzene
SMILESCc1cc(C)c(C(Cl)C(F)(F)C(F)(F)F)c(C)c1Br
InChIInChI=1S/C12H11BrClF5/c1-5-4-6(2)9(13)7(3)8(5)10(14)11(15,16)12(17,18)19/h4,10H,1-3H3
InChIKeyKRMUVCFDBYHOOL-UHFFFAOYSA-N
XLogP5.85
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500365.57
LogP ≤ 55.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 2-bromo-4-(1-chloro-2,2,3,3,3-pentafluoropropyl)-1,3,5-trimethylbenzene 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 2-bromo-4-(1-chloro-2,2,3,3,3-pentafluoropropyl)-1,3,5-trimethylbenzene?
The IUPAC name of 2-bromo-4-(1-chloro-2,2,3,3,3-pentafluoropropyl)-1,3,5-trimethylbenzene (CID 114249301) is 2-bromo-4-(1-chloro-2,2,3,3,3-pentafluoropropyl)-1,3,5-trimethylbenzene.
What is the SMILES notation for 2-bromo-4-(1-chloro-2,2,3,3,3-pentafluoropropyl)-1,3,5-trimethylbenzene?
The canonical SMILES for 2-bromo-4-(1-chloro-2,2,3,3,3-pentafluoropropyl)-1,3,5-trimethylbenzene is Cc1cc(C)c(C(Cl)C(F)(F)C(F)(F)F)c(C)c1Br.
What is the InChIKey of 2-bromo-4-(1-chloro-2,2,3,3,3-pentafluoropropyl)-1,3,5-trimethylbenzene?
The InChIKey is KRMUVCFDBYHOOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrClF5/c1-5-4-6(2)9(13)7(3)8(5)10(14)11(15,16)12(17,18)19/h4,10H,1-3H3.
What are the key properties of 2-bromo-4-(1-chloro-2,2,3,3,3-pentafluoropropyl)-1,3,5-trimethylbenzene?
2-bromo-4-(1-chloro-2,2,3,3,3-pentafluoropropyl)-1,3,5-trimethylbenzene has a molecular weight of 365.57 g/mol, XLogP of 5.85, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-(1-chloro-2,2,3,3,3-pentafluoropropyl)-1,3,5-trimethylbenzene is sourced from PubChem (CID 114249301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).