1,4-dibromo-2-[chloro-[4-(trifluoromethyl)phenyl]methyl]-5-methylbenzene

C15H10Br2ClF3 — CID 81474075

IUPAC1,4-dibromo-2-[chloro-[4-(trifluoromethyl)phenyl]methyl]-5-methylbenzene
SMILESCc1cc(Br)c(C(Cl)c2ccc(C(F)(F)F)cc2)cc1Br
InChIInChI=1S/C15H10Br2ClF3/c1-8-6-13(17)11(7-12(8)16)14(18)9-2-4-10(5-3-9)15(19,20)21/h2-7,14H,1H3
InChIKeyLLGUITUTRIGVDJ-UHFFFAOYSA-N
MW442.50 g/mol
LogP6.87
Rot. Bonds2

About 1,4-dibromo-2-[chloro-[4-(trifluoromethyl)phenyl]methyl]-5-methylbenzene

1,4-dibromo-2-[chloro-[4-(trifluoromethyl)phenyl]methyl]-5-methylbenzene (PubChem CID 81474075) has the molecular formula C15H10Br2ClF3 and a molecular weight of 442.50 g/mol. Its IUPAC name is 1,4-dibromo-2-[chloro-[4-(trifluoromethyl)phenyl]methyl]-5-methylbenzene.

Molecular Properties

Compound Name1,4-dibromo-2-[chloro-[4-(trifluoromethyl)phenyl]methyl]-5-methylbenzene
PubChem CID81474075
Molecular FormulaC15H10Br2ClF3
Molecular Weight442.50 g/mol
Exact Mass439.88
IUPAC Name1,4-dibromo-2-[chloro-[4-(trifluoromethyl)phenyl]methyl]-5-methylbenzene
SMILESCc1cc(Br)c(C(Cl)c2ccc(C(F)(F)F)cc2)cc1Br
InChIInChI=1S/C15H10Br2ClF3/c1-8-6-13(17)11(7-12(8)16)14(18)9-2-4-10(5-3-9)15(19,20)21/h2-7,14H,1H3
InChIKeyLLGUITUTRIGVDJ-UHFFFAOYSA-N
XLogP6.87
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.50
LogP ≤ 56.87
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-[(4-bromo-3-fluorophenyl)-chloromethyl]-5-methylbenzene
CID 81474193
1,4-dibromo-2-[(4-bromo-3-chlorophenyl)-chloromethyl]-5-methylbenzene
CID 81472967
1,4-dibromo-2-[chloro-(3,5-difluorophenyl)methyl]-5-methylbenzene
CID 81473564
1,4-dibromo-2-[chloro-(3-fluorophenyl)methyl]-5-methylbenzene
CID 81473803
1,4-dibromo-2-(1-chloro-2,2,2-trifluoroethyl)-5-methylbenzene
CID 81473344
3-[chloro-(2,5-dibromo-4-methylphenyl)methyl]thiophene
CID 81474189
5-[chloro-(2,5-dibromo-4-methylphenyl)methyl]-2,3-dihydro-1H-indene
CID 81473689
2-[chloro-[4-(trifluoromethyl)phenyl]methyl]-5-fluoro-1,3-dimethylbenzene
CID 106879788
1,4-dibromo-2-[chloro-(3-iodophenyl)methyl]-5-methylbenzene
CID 81472849
1-bromo-5-[(4-bromophenyl)-chloromethyl]-4-methoxy-2-methylbenzene
CID 65433369
2-bromo-1-methyl-4-(trifluoromethyl)benzene
CID 2779376
1,4-dibromo-2-[chloro-(2-chloro-4-fluorophenyl)methyl]-5-methylbenzene
CID 81472723

Frequently Asked Questions

What is the IUPAC name of 1,4-dibromo-2-[chloro-[4-(trifluoromethyl)phenyl]methyl]-5-methylbenzene?
The IUPAC name of 1,4-dibromo-2-[chloro-[4-(trifluoromethyl)phenyl]methyl]-5-methylbenzene (CID 81474075) is 1,4-dibromo-2-[chloro-[4-(trifluoromethyl)phenyl]methyl]-5-methylbenzene.
What is the SMILES notation for 1,4-dibromo-2-[chloro-[4-(trifluoromethyl)phenyl]methyl]-5-methylbenzene?
The canonical SMILES for 1,4-dibromo-2-[chloro-[4-(trifluoromethyl)phenyl]methyl]-5-methylbenzene is Cc1cc(Br)c(C(Cl)c2ccc(C(F)(F)F)cc2)cc1Br.
What is the InChIKey of 1,4-dibromo-2-[chloro-[4-(trifluoromethyl)phenyl]methyl]-5-methylbenzene?
The InChIKey is LLGUITUTRIGVDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10Br2ClF3/c1-8-6-13(17)11(7-12(8)16)14(18)9-2-4-10(5-3-9)15(19,20)21/h2-7,14H,1H3.
What are the key properties of 1,4-dibromo-2-[chloro-[4-(trifluoromethyl)phenyl]methyl]-5-methylbenzene?
1,4-dibromo-2-[chloro-[4-(trifluoromethyl)phenyl]methyl]-5-methylbenzene has a molecular weight of 442.50 g/mol, XLogP of 6.87, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-dibromo-2-[chloro-[4-(trifluoromethyl)phenyl]methyl]-5-methylbenzene is sourced from PubChem (CID 81474075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).