4-[1-bromo-2-(4-fluorophenyl)ethyl]-1,2-diethylbenzene

C18H20BrF — CID 115482997

IUPAC4-[1-bromo-2-(4-fluorophenyl)ethyl]-1,2-diethylbenzene
SMILESCCc1ccc(C(Br)Cc2ccc(F)cc2)cc1CC
InChIInChI=1S/C18H20BrF/c1-3-14-7-8-16(12-15(14)4-2)18(19)11-13-5-9-17(20)10-6-13/h5-10,12,18H,3-4,11H2,1-2H3
InChIKeyDTCBGRATNQCADO-UHFFFAOYSA-N
MW335.26 g/mol
LogP5.63
Rot. Bonds5

About 4-[1-bromo-2-(4-fluorophenyl)ethyl]-1,2-diethylbenzene

4-[1-bromo-2-(4-fluorophenyl)ethyl]-1,2-diethylbenzene (PubChem CID 115482997) has the molecular formula C18H20BrF and a molecular weight of 335.26 g/mol. Its IUPAC name is 4-[1-bromo-2-(4-fluorophenyl)ethyl]-1,2-diethylbenzene.

Molecular Properties

Compound Name4-[1-bromo-2-(4-fluorophenyl)ethyl]-1,2-diethylbenzene
PubChem CID115482997
Molecular FormulaC18H20BrF
Molecular Weight335.26 g/mol
Exact Mass334.07
IUPAC Name4-[1-bromo-2-(4-fluorophenyl)ethyl]-1,2-diethylbenzene
SMILESCCc1ccc(C(Br)Cc2ccc(F)cc2)cc1CC
InChIInChI=1S/C18H20BrF/c1-3-14-7-8-16(12-15(14)4-2)18(19)11-13-5-9-17(20)10-6-13/h5-10,12,18H,3-4,11H2,1-2H3
InChIKeyDTCBGRATNQCADO-UHFFFAOYSA-N
XLogP5.63
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500335.26
LogP ≤ 55.63
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-[2-bromo-2-(3,4-diethylphenyl)ethyl]-1,2-dimethylbenzene
CID 115483070
4-[1-bromo-2-(2-fluorophenyl)ethyl]-1,2-diethylbenzene
CID 115483034
4-[1-bromo-2-(3-bromophenyl)ethyl]-1,2-diethylbenzene
CID 115482941
4-[1-bromo-2-(4-fluorophenyl)ethyl]-1,2-dichlorobenzene
CID 63444797
2-[1-bromo-2-(4-fluorophenyl)ethyl]naphthalene
CID 63542085
1-bromo-3-[1-bromo-2-(4-fluorophenyl)ethyl]benzene
CID 63542087
4-[2-bromo-2-(4-fluorophenyl)ethyl]pyridine
CID 66452680
4-(1-bromo-2,2,2-trifluoroethyl)-1,2-diethylbenzene
CID 115483023
6-[1-bromo-2-(4-fluorophenyl)ethyl]-3,4-dihydro-1H-quinolin-2-one
CID 61098523
4-[1-bromo-2-(4-methylphenyl)ethyl]-1,2-difluorobenzene
CID 55218629
1-[1-bromo-2-(4-fluorophenyl)ethyl]-3-propan-2-yloxybenzene
CID 63542603
1-bromo-3-[bromo-(3,4-diethylphenyl)methyl]-5-fluorobenzene
CID 115482935

Frequently Asked Questions

What is the IUPAC name of 4-[1-bromo-2-(4-fluorophenyl)ethyl]-1,2-diethylbenzene?
The IUPAC name of 4-[1-bromo-2-(4-fluorophenyl)ethyl]-1,2-diethylbenzene (CID 115482997) is 4-[1-bromo-2-(4-fluorophenyl)ethyl]-1,2-diethylbenzene.
What is the SMILES notation for 4-[1-bromo-2-(4-fluorophenyl)ethyl]-1,2-diethylbenzene?
The canonical SMILES for 4-[1-bromo-2-(4-fluorophenyl)ethyl]-1,2-diethylbenzene is CCc1ccc(C(Br)Cc2ccc(F)cc2)cc1CC.
What is the InChIKey of 4-[1-bromo-2-(4-fluorophenyl)ethyl]-1,2-diethylbenzene?
The InChIKey is DTCBGRATNQCADO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20BrF/c1-3-14-7-8-16(12-15(14)4-2)18(19)11-13-5-9-17(20)10-6-13/h5-10,12,18H,3-4,11H2,1-2H3.
What are the key properties of 4-[1-bromo-2-(4-fluorophenyl)ethyl]-1,2-diethylbenzene?
4-[1-bromo-2-(4-fluorophenyl)ethyl]-1,2-diethylbenzene has a molecular weight of 335.26 g/mol, XLogP of 5.63, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-bromo-2-(4-fluorophenyl)ethyl]-1,2-diethylbenzene is sourced from PubChem (CID 115482997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).