2-bromo-1-[bromo-(4-tert-butylphenyl)methyl]-4-fluorobenzene

C17H17Br2F — CID 63440057

IUPAC2-bromo-1-[bromo-(4-tert-butylphenyl)methyl]-4-fluorobenzene
SMILESCC(C)(C)c1ccc(C(Br)c2ccc(F)cc2Br)cc1
InChIInChI=1S/C17H17Br2F/c1-17(2,3)12-6-4-11(5-7-12)16(19)14-9-8-13(20)10-15(14)18/h4-10,16H,1-3H3
InChIKeyRACRDTZNPXGFTI-UHFFFAOYSA-N
MW400.13 g/mol
LogP6.37
Rot. Bonds2

About 2-bromo-1-[bromo-(4-tert-butylphenyl)methyl]-4-fluorobenzene

2-bromo-1-[bromo-(4-tert-butylphenyl)methyl]-4-fluorobenzene (PubChem CID 63440057) has the molecular formula C17H17Br2F and a molecular weight of 400.13 g/mol. Its IUPAC name is 2-bromo-1-[bromo-(4-tert-butylphenyl)methyl]-4-fluorobenzene.

Molecular Properties

Compound Name2-bromo-1-[bromo-(4-tert-butylphenyl)methyl]-4-fluorobenzene
PubChem CID63440057
Molecular FormulaC17H17Br2F
Molecular Weight400.13 g/mol
Exact Mass397.97
IUPAC Name2-bromo-1-[bromo-(4-tert-butylphenyl)methyl]-4-fluorobenzene
SMILESCC(C)(C)c1ccc(C(Br)c2ccc(F)cc2Br)cc1
InChIInChI=1S/C17H17Br2F/c1-17(2,3)12-6-4-11(5-7-12)16(19)14-9-8-13(20)10-15(14)18/h4-10,16H,1-3H3
InChIKeyRACRDTZNPXGFTI-UHFFFAOYSA-N
XLogP6.37
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.13
LogP ≤ 56.37
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-[bromo-(4-tert-butylphenyl)methyl]-2-chloro-4-fluorobenzene
CID 63440141
1-(2-bromo-4-fluorophenyl)-2-(4-tert-butylphenyl)ethanol
CID 115786608
(2-bromo-4-fluorophenyl)-[4-(2-methylbutan-2-yl)phenyl]methanol
CID 66257836
6-[bromo-(2-bromo-4-fluorophenyl)methyl]-1,2,3,4-tetrahydronaphthalene
CID 63439529
2,4-dibromo-1-[bromo-(4-bromophenyl)methyl]benzene
CID 107957822
1-[bromo-(2-bromo-4-fluorophenyl)methyl]-2,4-dimethylbenzene
CID 63438862
2-bromo-1-[bromo-[4-(2-methylbutan-2-yl)phenyl]methyl]-4-chlorobenzene
CID 107991967
5-[bromo-(2-bromo-4-fluorophenyl)methyl]-2-methyl-2,3-dihydro-1-benzofuran
CID 63442604
1-[bromo-(4-methylphenyl)methyl]-2,4-difluorobenzene
CID 63437391
1-bromo-2-[bromo-(4-ethylphenyl)methyl]-4-fluorobenzene
CID 63440295
1-[bromo-(4-tert-butylphenyl)methyl]-2-chloro-4-methylbenzene
CID 106863049
1,4-dibromo-2-[bromo-(4-fluorophenyl)methyl]benzene
CID 55198751

Frequently Asked Questions

What is the IUPAC name of 2-bromo-1-[bromo-(4-tert-butylphenyl)methyl]-4-fluorobenzene?
The IUPAC name of 2-bromo-1-[bromo-(4-tert-butylphenyl)methyl]-4-fluorobenzene (CID 63440057) is 2-bromo-1-[bromo-(4-tert-butylphenyl)methyl]-4-fluorobenzene.
What is the SMILES notation for 2-bromo-1-[bromo-(4-tert-butylphenyl)methyl]-4-fluorobenzene?
The canonical SMILES for 2-bromo-1-[bromo-(4-tert-butylphenyl)methyl]-4-fluorobenzene is CC(C)(C)c1ccc(C(Br)c2ccc(F)cc2Br)cc1.
What is the InChIKey of 2-bromo-1-[bromo-(4-tert-butylphenyl)methyl]-4-fluorobenzene?
The InChIKey is RACRDTZNPXGFTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17Br2F/c1-17(2,3)12-6-4-11(5-7-12)16(19)14-9-8-13(20)10-15(14)18/h4-10,16H,1-3H3.
What are the key properties of 2-bromo-1-[bromo-(4-tert-butylphenyl)methyl]-4-fluorobenzene?
2-bromo-1-[bromo-(4-tert-butylphenyl)methyl]-4-fluorobenzene has a molecular weight of 400.13 g/mol, XLogP of 6.37, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1-[bromo-(4-tert-butylphenyl)methyl]-4-fluorobenzene is sourced from PubChem (CID 63440057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).