1,4-dibromo-2-(1-chloro-2,2,2-trifluoroethyl)-5-methylbenzene

C9H6Br2ClF3 — CID 81473344

IUPAC1,4-dibromo-2-(1-chloro-2,2,2-trifluoroethyl)-5-methylbenzene
SMILESCc1cc(Br)c(C(Cl)C(F)(F)F)cc1Br
InChIInChI=1S/C9H6Br2ClF3/c1-4-2-7(11)5(3-6(4)10)8(12)9(13,14)15/h2-3,8H,1H3
InChIKeyXTYFRIAQORZETJ-UHFFFAOYSA-N
MW366.40 g/mol
LogP5.36
Rot. Bonds1

About 1,4-dibromo-2-(1-chloro-2,2,2-trifluoroethyl)-5-methylbenzene

1,4-dibromo-2-(1-chloro-2,2,2-trifluoroethyl)-5-methylbenzene (PubChem CID 81473344) has the molecular formula C9H6Br2ClF3 and a molecular weight of 366.40 g/mol. Its IUPAC name is 1,4-dibromo-2-(1-chloro-2,2,2-trifluoroethyl)-5-methylbenzene.

Molecular Properties

Compound Name1,4-dibromo-2-(1-chloro-2,2,2-trifluoroethyl)-5-methylbenzene
PubChem CID81473344
Molecular FormulaC9H6Br2ClF3
Molecular Weight366.40 g/mol
Exact Mass363.85
IUPAC Name1,4-dibromo-2-(1-chloro-2,2,2-trifluoroethyl)-5-methylbenzene
SMILESCc1cc(Br)c(C(Cl)C(F)(F)F)cc1Br
InChIInChI=1S/C9H6Br2ClF3/c1-4-2-7(11)5(3-6(4)10)8(12)9(13,14)15/h2-3,8H,1H3
InChIKeyXTYFRIAQORZETJ-UHFFFAOYSA-N
XLogP5.36
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.40
LogP ≤ 55.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

1,4-dibromo-2-[chloro-[4-(trifluoromethyl)phenyl]methyl]-5-methylbenzene
CID 81474075
1-(2,5-dibromo-4-methylphenyl)-3,3,3-trifluoropropan-1-ol
CID 81473324
1,4-dibromo-2-[chloro-(3,5-difluorophenyl)methyl]-5-methylbenzene
CID 81473564
1,4-dibromo-2-[(4-bromo-3-fluorophenyl)-chloromethyl]-5-methylbenzene
CID 81474193
2-[(1S)-1-amino-2,2,2-trifluoroethyl]-4-bromo-5-methylphenol
CID 66512038
1-(2,5-dibromo-4-methylphenyl)-3,3,3-trifluoro-2-(trifluoromethyl)propan-1-one
CID 103309437
1,4-dibromo-2-(1-chloropentyl)-5-methylbenzene
CID 81473878
1,4-dibromo-2-(1-bromo-2-methylpropyl)-5-methylbenzene
CID 81474215
1,4-dibromo-2-[chloro-(3-fluorophenyl)methyl]-5-methylbenzene
CID 81473803
1,4-dibromo-2-[1-chloro-2-(4-fluorophenyl)ethyl]-5-methylbenzene
CID 81472720
1,4-dibromo-2-[chloro-(2-chloro-4-fluorophenyl)methyl]-5-methylbenzene
CID 81472723
1-(5-bromo-2-methoxy-4-methylphenyl)-2,2,2-trifluoroethanol
CID 65433362

Frequently Asked Questions

What is the IUPAC name of 1,4-dibromo-2-(1-chloro-2,2,2-trifluoroethyl)-5-methylbenzene?
The IUPAC name of 1,4-dibromo-2-(1-chloro-2,2,2-trifluoroethyl)-5-methylbenzene (CID 81473344) is 1,4-dibromo-2-(1-chloro-2,2,2-trifluoroethyl)-5-methylbenzene.
What is the SMILES notation for 1,4-dibromo-2-(1-chloro-2,2,2-trifluoroethyl)-5-methylbenzene?
The canonical SMILES for 1,4-dibromo-2-(1-chloro-2,2,2-trifluoroethyl)-5-methylbenzene is Cc1cc(Br)c(C(Cl)C(F)(F)F)cc1Br.
What is the InChIKey of 1,4-dibromo-2-(1-chloro-2,2,2-trifluoroethyl)-5-methylbenzene?
The InChIKey is XTYFRIAQORZETJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6Br2ClF3/c1-4-2-7(11)5(3-6(4)10)8(12)9(13,14)15/h2-3,8H,1H3.
What are the key properties of 1,4-dibromo-2-(1-chloro-2,2,2-trifluoroethyl)-5-methylbenzene?
1,4-dibromo-2-(1-chloro-2,2,2-trifluoroethyl)-5-methylbenzene has a molecular weight of 366.40 g/mol, XLogP of 5.36, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-dibromo-2-(1-chloro-2,2,2-trifluoroethyl)-5-methylbenzene is sourced from PubChem (CID 81473344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).