1-[2-bromo-2-(4-tert-butylphenyl)ethyl]-3-fluorobenzene

C18H20BrF — CID 63439710

IUPAC1-[2-bromo-2-(4-tert-butylphenyl)ethyl]-3-fluorobenzene
SMILESCC(C)(C)c1ccc(C(Br)Cc2cccc(F)c2)cc1
InChIInChI=1S/C18H20BrF/c1-18(2,3)15-9-7-14(8-10-15)17(19)12-13-5-4-6-16(20)11-13/h4-11,17H,12H2,1-3H3
InChIKeyJBCJVLFJZVEDKK-UHFFFAOYSA-N
MW335.26 g/mol
LogP5.80
Rot. Bonds3

About 1-[2-bromo-2-(4-tert-butylphenyl)ethyl]-3-fluorobenzene

1-[2-bromo-2-(4-tert-butylphenyl)ethyl]-3-fluorobenzene (PubChem CID 63439710) has the molecular formula C18H20BrF and a molecular weight of 335.26 g/mol. Its IUPAC name is 1-[2-bromo-2-(4-tert-butylphenyl)ethyl]-3-fluorobenzene.

Molecular Properties

Compound Name1-[2-bromo-2-(4-tert-butylphenyl)ethyl]-3-fluorobenzene
PubChem CID63439710
Molecular FormulaC18H20BrF
Molecular Weight335.26 g/mol
Exact Mass334.07
IUPAC Name1-[2-bromo-2-(4-tert-butylphenyl)ethyl]-3-fluorobenzene
SMILESCC(C)(C)c1ccc(C(Br)Cc2cccc(F)c2)cc1
InChIInChI=1S/C18H20BrF/c1-18(2,3)15-9-7-14(8-10-15)17(19)12-13-5-4-6-16(20)11-13/h4-11,17H,12H2,1-3H3
InChIKeyJBCJVLFJZVEDKK-UHFFFAOYSA-N
XLogP5.80
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500335.26
LogP ≤ 55.80
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-(3-fluorophenyl)ethyl]-4-propylbenzene
CID 63440508
1-[2-bromo-2-(4-butoxyphenyl)ethyl]-3-fluorobenzene
CID 63543665
1-(2-bromo-3,3-dimethylbutyl)-3-fluorobenzene
CID 63543994
1-[1-bromo-2-(3-fluorophenyl)ethyl]-3,5-dichlorobenzene
CID 63543838
4-tert-butyl-N-[1-(3-fluorophenyl)propan-2-yl]aniline
CID 114827952
3-[1-bromo-2-(3-fluorophenyl)ethyl]furan
CID 63018725
1-(2,2-dibromoethyl)-3-fluorobenzene
CID 89414969
1-[1-bromo-2-(3-chlorophenyl)ethyl]-4-fluorobenzene
CID 55198173
1-[2-bromo-2-(4-fluorophenyl)ethyl]-3-methoxybenzene
CID 61086300
2-bromo-4-[1-bromo-2-(3-fluorophenyl)ethyl]-1-ethoxybenzene
CID 104661676
2-[1-bromo-2-(3-fluorophenyl)ethyl]-1,3-dimethoxybenzene
CID 63543671
1-[1-bromo-2-(3-fluorophenyl)ethyl]-2,4,5-trifluorobenzene
CID 103304292

Frequently Asked Questions

What is the IUPAC name of 1-[2-bromo-2-(4-tert-butylphenyl)ethyl]-3-fluorobenzene?
The IUPAC name of 1-[2-bromo-2-(4-tert-butylphenyl)ethyl]-3-fluorobenzene (CID 63439710) is 1-[2-bromo-2-(4-tert-butylphenyl)ethyl]-3-fluorobenzene.
What is the SMILES notation for 1-[2-bromo-2-(4-tert-butylphenyl)ethyl]-3-fluorobenzene?
The canonical SMILES for 1-[2-bromo-2-(4-tert-butylphenyl)ethyl]-3-fluorobenzene is CC(C)(C)c1ccc(C(Br)Cc2cccc(F)c2)cc1.
What is the InChIKey of 1-[2-bromo-2-(4-tert-butylphenyl)ethyl]-3-fluorobenzene?
The InChIKey is JBCJVLFJZVEDKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20BrF/c1-18(2,3)15-9-7-14(8-10-15)17(19)12-13-5-4-6-16(20)11-13/h4-11,17H,12H2,1-3H3.
What are the key properties of 1-[2-bromo-2-(4-tert-butylphenyl)ethyl]-3-fluorobenzene?
1-[2-bromo-2-(4-tert-butylphenyl)ethyl]-3-fluorobenzene has a molecular weight of 335.26 g/mol, XLogP of 5.80, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-bromo-2-(4-tert-butylphenyl)ethyl]-3-fluorobenzene is sourced from PubChem (CID 63439710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).