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

C17H17BrClF — CID 63431865

IUPAC4-bromo-1-[(4-tert-butylphenyl)-chloromethyl]-2-fluorobenzene
SMILESCC(C)(C)c1ccc(C(Cl)c2ccc(Br)cc2F)cc1
InChIInChI=1S/C17H17BrClF/c1-17(2,3)12-6-4-11(5-7-12)16(19)14-9-8-13(18)10-15(14)20/h4-10,16H,1-3H3
InChIKeyJZWFDAKAGWCEJT-UHFFFAOYSA-N
MW355.68 g/mol
LogP6.21
Rot. Bonds2

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

4-bromo-1-[(4-tert-butylphenyl)-chloromethyl]-2-fluorobenzene (PubChem CID 63431865) has the molecular formula C17H17BrClF and a molecular weight of 355.68 g/mol. Its IUPAC name is 4-bromo-1-[(4-tert-butylphenyl)-chloromethyl]-2-fluorobenzene.

Molecular Properties

Compound Name4-bromo-1-[(4-tert-butylphenyl)-chloromethyl]-2-fluorobenzene
PubChem CID63431865
Molecular FormulaC17H17BrClF
Molecular Weight355.68 g/mol
Exact Mass354.02
IUPAC Name4-bromo-1-[(4-tert-butylphenyl)-chloromethyl]-2-fluorobenzene
SMILESCC(C)(C)c1ccc(C(Cl)c2ccc(Br)cc2F)cc1
InChIInChI=1S/C17H17BrClF/c1-17(2,3)12-6-4-11(5-7-12)16(19)14-9-8-13(18)10-15(14)20/h4-10,16H,1-3H3
InChIKeyJZWFDAKAGWCEJT-UHFFFAOYSA-N
XLogP6.21
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500355.68
LogP ≤ 56.21
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

4-bromo-1-[chloro-[4-(2-methylbutan-2-yl)phenyl]methyl]-2-fluorobenzene
CID 66257841
4-bromo-1-[chloro-(4-chlorophenyl)methyl]-2-fluorobenzene
CID 55199444
4-bromo-2-[(4-tert-butylphenyl)-chloromethyl]-1-methylbenzene
CID 65307334
1-bromo-4-[(4-tert-butylphenyl)-chloromethyl]-2-chloro-5-fluorobenzene
CID 105399675
4-bromo-1-[(4-tert-butylphenyl)-chloromethyl]-2-methoxybenzene
CID 115369813
4-bromo-1-[chloro-[4-(2-methoxyethyl)phenyl]methyl]-2-fluorobenzene
CID 63429439
1-[(4-tert-butylphenyl)-chloromethyl]-2-chloro-4,5-difluorobenzene
CID 107477375
4-bromo-1-[bromo-(4-bromophenyl)methyl]-2-fluorobenzene
CID 63438984
1-[chloro-[4-(2-methylbutan-2-yl)phenyl]methyl]-2,4-difluorobenzene
CID 66260161
2-[(4-tert-butylphenyl)-chloromethyl]-1,3,5-trifluorobenzene
CID 63430007
4-bromo-1-[(5-bromo-2-methoxyphenyl)-chloromethyl]-2-fluorobenzene
CID 63427826
2,4-dibromo-1-[chloro-(4-chlorophenyl)methyl]benzene
CID 107955847

Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-[(4-tert-butylphenyl)-chloromethyl]-2-fluorobenzene?
The IUPAC name of 4-bromo-1-[(4-tert-butylphenyl)-chloromethyl]-2-fluorobenzene (CID 63431865) is 4-bromo-1-[(4-tert-butylphenyl)-chloromethyl]-2-fluorobenzene.
What is the SMILES notation for 4-bromo-1-[(4-tert-butylphenyl)-chloromethyl]-2-fluorobenzene?
The canonical SMILES for 4-bromo-1-[(4-tert-butylphenyl)-chloromethyl]-2-fluorobenzene is CC(C)(C)c1ccc(C(Cl)c2ccc(Br)cc2F)cc1.
What is the InChIKey of 4-bromo-1-[(4-tert-butylphenyl)-chloromethyl]-2-fluorobenzene?
The InChIKey is JZWFDAKAGWCEJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17BrClF/c1-17(2,3)12-6-4-11(5-7-12)16(19)14-9-8-13(18)10-15(14)20/h4-10,16H,1-3H3.
What are the key properties of 4-bromo-1-[(4-tert-butylphenyl)-chloromethyl]-2-fluorobenzene?
4-bromo-1-[(4-tert-butylphenyl)-chloromethyl]-2-fluorobenzene has a molecular weight of 355.68 g/mol, XLogP of 6.21, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-[(4-tert-butylphenyl)-chloromethyl]-2-fluorobenzene is sourced from PubChem (CID 63431865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).