2-[1-bromo-2-[4-(trifluoromethyl)phenyl]ethyl]-1,4-dichlorobenzene

C15H10BrCl2F3 — CID 63444582

IUPAC2-[1-bromo-2-[4-(trifluoromethyl)phenyl]ethyl]-1,4-dichlorobenzene
SMILESFC(F)(F)c1ccc(CC(Br)c2cc(Cl)ccc2Cl)cc1
InChIInChI=1S/C15H10BrCl2F3/c16-13(12-8-11(17)5-6-14(12)18)7-9-1-3-10(4-2-9)15(19,20)21/h1-6,8,13H,7H2
InChIKeyMCJKSEDFUYTCKD-UHFFFAOYSA-N
MW398.05 g/mol
LogP6.69
Rot. Bonds3

About 2-[1-bromo-2-[4-(trifluoromethyl)phenyl]ethyl]-1,4-dichlorobenzene

2-[1-bromo-2-[4-(trifluoromethyl)phenyl]ethyl]-1,4-dichlorobenzene (PubChem CID 63444582) has the molecular formula C15H10BrCl2F3 and a molecular weight of 398.05 g/mol. Its IUPAC name is 2-[1-bromo-2-[4-(trifluoromethyl)phenyl]ethyl]-1,4-dichlorobenzene.

Molecular Properties

Compound Name2-[1-bromo-2-[4-(trifluoromethyl)phenyl]ethyl]-1,4-dichlorobenzene
PubChem CID63444582
Molecular FormulaC15H10BrCl2F3
Molecular Weight398.05 g/mol
Exact Mass395.93
IUPAC Name2-[1-bromo-2-[4-(trifluoromethyl)phenyl]ethyl]-1,4-dichlorobenzene
SMILESFC(F)(F)c1ccc(CC(Br)c2cc(Cl)ccc2Cl)cc1
InChIInChI=1S/C15H10BrCl2F3/c16-13(12-8-11(17)5-6-14(12)18)7-9-1-3-10(4-2-9)15(19,20)21/h1-6,8,13H,7H2
InChIKeyMCJKSEDFUYTCKD-UHFFFAOYSA-N
XLogP6.69
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.05
LogP ≤ 56.69
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-[1-bromo-2-[4-(trifluoromethyl)phenyl]ethyl]-4-chloro-2-fluorobenzene
CID 63531749
4-[1-bromo-2-[4-(trifluoromethyl)phenyl]ethyl]-1-chloro-2-fluorobenzene
CID 107993438
2-bromo-1-[1-bromo-2-[4-(trifluoromethyl)phenyl]ethyl]-4-fluorobenzene
CID 63531747
2-[1-bromo-2-[4-(trifluoromethyl)phenyl]ethyl]-1-chloro-3-fluorobenzene
CID 63531404
1,3-dibromo-5-[1-bromo-2-[4-(trifluoromethyl)phenyl]ethyl]benzene
CID 107981106
2-(4-tert-butylphenyl)-1-(2,5-dichlorophenyl)ethanamine
CID 115842871
5-[1-bromo-2-[4-(trifluoromethyl)phenyl]ethyl]-2-chloro-3-methylthiophene
CID 102764977
2-bromo-1-[1-bromo-2-(4-chlorophenyl)ethyl]-4-fluorobenzene
CID 63542273
2-[1-bromo-2-(3-fluorophenyl)ethyl]-4-chloro-1-fluorobenzene
CID 63543856
4-bromo-2-chloro-1-[1-chloro-2-[4-(trifluoromethyl)phenyl]ethyl]benzene
CID 63543034
4-[1-bromo-2-[4-(trifluoromethyl)phenyl]ethyl]-2-fluoro-1-methylbenzene
CID 63530732
4-[1-bromo-2-(4-chlorophenyl)ethyl]-1-chloro-2-fluorobenzene
CID 107993413

Frequently Asked Questions

What is the IUPAC name of 2-[1-bromo-2-[4-(trifluoromethyl)phenyl]ethyl]-1,4-dichlorobenzene?
The IUPAC name of 2-[1-bromo-2-[4-(trifluoromethyl)phenyl]ethyl]-1,4-dichlorobenzene (CID 63444582) is 2-[1-bromo-2-[4-(trifluoromethyl)phenyl]ethyl]-1,4-dichlorobenzene.
What is the SMILES notation for 2-[1-bromo-2-[4-(trifluoromethyl)phenyl]ethyl]-1,4-dichlorobenzene?
The canonical SMILES for 2-[1-bromo-2-[4-(trifluoromethyl)phenyl]ethyl]-1,4-dichlorobenzene is FC(F)(F)c1ccc(CC(Br)c2cc(Cl)ccc2Cl)cc1.
What is the InChIKey of 2-[1-bromo-2-[4-(trifluoromethyl)phenyl]ethyl]-1,4-dichlorobenzene?
The InChIKey is MCJKSEDFUYTCKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10BrCl2F3/c16-13(12-8-11(17)5-6-14(12)18)7-9-1-3-10(4-2-9)15(19,20)21/h1-6,8,13H,7H2.
What are the key properties of 2-[1-bromo-2-[4-(trifluoromethyl)phenyl]ethyl]-1,4-dichlorobenzene?
2-[1-bromo-2-[4-(trifluoromethyl)phenyl]ethyl]-1,4-dichlorobenzene has a molecular weight of 398.05 g/mol, XLogP of 6.69, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-bromo-2-[4-(trifluoromethyl)phenyl]ethyl]-1,4-dichlorobenzene is sourced from PubChem (CID 63444582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).