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

C18H20BrF — CID 63440261

IUPAC1-[2-bromo-2-(4-butylphenyl)ethyl]-2-fluorobenzene
SMILESCCCCc1ccc(C(Br)Cc2ccccc2F)cc1
InChIInChI=1S/C18H20BrF/c1-2-3-6-14-9-11-15(12-10-14)17(19)13-16-7-4-5-8-18(16)20/h4-5,7-12,17H,2-3,6,13H2,1H3
InChIKeyBINASKJMAVMIHG-UHFFFAOYSA-N
MW335.26 g/mol
LogP5.85
Rot. Bonds6

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

1-[2-bromo-2-(4-butylphenyl)ethyl]-2-fluorobenzene (PubChem CID 63440261) has the molecular formula C18H20BrF and a molecular weight of 335.26 g/mol. Its IUPAC name is 1-[2-bromo-2-(4-butylphenyl)ethyl]-2-fluorobenzene.

Molecular Properties

Compound Name1-[2-bromo-2-(4-butylphenyl)ethyl]-2-fluorobenzene
PubChem CID63440261
Molecular FormulaC18H20BrF
Molecular Weight335.26 g/mol
Exact Mass334.07
IUPAC Name1-[2-bromo-2-(4-butylphenyl)ethyl]-2-fluorobenzene
SMILESCCCCc1ccc(C(Br)Cc2ccccc2F)cc1
InChIInChI=1S/C18H20BrF/c1-2-3-6-14-9-11-15(12-10-14)17(19)13-16-7-4-5-8-18(16)20/h4-5,7-12,17H,2-3,6,13H2,1H3
InChIKeyBINASKJMAVMIHG-UHFFFAOYSA-N
XLogP5.85
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500335.26
LogP ≤ 55.85
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-[1-bromo-2-(2-fluorophenyl)ethyl]-1,2-diethylbenzene
CID 115483034
N-[1-(4-butylphenyl)-2-(2-fluorophenyl)ethyl]-4-chlorobenzenesulfonamide
CID 57071853
1-(1-bromoheptyl)-4-butylbenzene
CID 114753581
1-(4-butylphenyl)-2-(2-fluorophenyl)ethanone
CID 43337843
1-[bromo-(4-butylphenyl)methyl]-2-chloro-3-fluorobenzene
CID 81461369
1-(1-bromo-4-methylpentyl)-4-butylbenzene
CID 55199914
2-[1-bromo-2-(2-fluorophenyl)ethyl]-1,3-difluorobenzene
CID 55224470
1-[bromo-(4-butylphenyl)methyl]-4-propylbenzene
CID 139632496
1-(3-bromo-2-methylpentyl)-2-fluorobenzene
CID 63561092
1-(1-bromobutyl)-4-hexylbenzene
CID 139813954
bis(4-butylphenyl)methylphosphane
CID 90110025
N-(4-butylphenyl)-2-(2-fluorophenyl)acetamide
CID 100635724

Frequently Asked Questions

What is the IUPAC name of 1-[2-bromo-2-(4-butylphenyl)ethyl]-2-fluorobenzene?
The IUPAC name of 1-[2-bromo-2-(4-butylphenyl)ethyl]-2-fluorobenzene (CID 63440261) is 1-[2-bromo-2-(4-butylphenyl)ethyl]-2-fluorobenzene.
What is the SMILES notation for 1-[2-bromo-2-(4-butylphenyl)ethyl]-2-fluorobenzene?
The canonical SMILES for 1-[2-bromo-2-(4-butylphenyl)ethyl]-2-fluorobenzene is CCCCc1ccc(C(Br)Cc2ccccc2F)cc1.
What is the InChIKey of 1-[2-bromo-2-(4-butylphenyl)ethyl]-2-fluorobenzene?
The InChIKey is BINASKJMAVMIHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20BrF/c1-2-3-6-14-9-11-15(12-10-14)17(19)13-16-7-4-5-8-18(16)20/h4-5,7-12,17H,2-3,6,13H2,1H3.
What are the key properties of 1-[2-bromo-2-(4-butylphenyl)ethyl]-2-fluorobenzene?
1-[2-bromo-2-(4-butylphenyl)ethyl]-2-fluorobenzene has a molecular weight of 335.26 g/mol, XLogP of 5.85, 6 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-butylphenyl)ethyl]-2-fluorobenzene is sourced from PubChem (CID 63440261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).