1-bromo-3-[bromo-(3,4-diethylphenyl)methyl]-5-fluorobenzene

C17H17Br2F — CID 115482935

IUPAC1-bromo-3-[bromo-(3,4-diethylphenyl)methyl]-5-fluorobenzene
SMILESCCc1ccc(C(Br)c2cc(F)cc(Br)c2)cc1CC
InChIInChI=1S/C17H17Br2F/c1-3-11-5-6-13(7-12(11)4-2)17(19)14-8-15(18)10-16(20)9-14/h5-10,17H,3-4H2,1-2H3
InChIKeyVEMNOYFJYMIYOJ-UHFFFAOYSA-N
MW400.13 g/mol
LogP6.20
Rot. Bonds4

About 1-bromo-3-[bromo-(3,4-diethylphenyl)methyl]-5-fluorobenzene

1-bromo-3-[bromo-(3,4-diethylphenyl)methyl]-5-fluorobenzene (PubChem CID 115482935) has the molecular formula C17H17Br2F and a molecular weight of 400.13 g/mol. Its IUPAC name is 1-bromo-3-[bromo-(3,4-diethylphenyl)methyl]-5-fluorobenzene.

Molecular Properties

Compound Name1-bromo-3-[bromo-(3,4-diethylphenyl)methyl]-5-fluorobenzene
PubChem CID115482935
Molecular FormulaC17H17Br2F
Molecular Weight400.13 g/mol
Exact Mass397.97
IUPAC Name1-bromo-3-[bromo-(3,4-diethylphenyl)methyl]-5-fluorobenzene
SMILESCCc1ccc(C(Br)c2cc(F)cc(Br)c2)cc1CC
InChIInChI=1S/C17H17Br2F/c1-3-11-5-6-13(7-12(11)4-2)17(19)14-8-15(18)10-16(20)9-14/h5-10,17H,3-4H2,1-2H3
InChIKeyVEMNOYFJYMIYOJ-UHFFFAOYSA-N
XLogP6.20
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.13
LogP ≤ 56.20
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-[bromo-(3,4-diethylphenyl)methyl]-2-fluorobenzene
CID 115483032
4-[bromo-(4-bromophenyl)methyl]-1,2-diethylbenzene
CID 113319257
1-bromo-3-[bromo-(3-bromo-4-ethoxyphenyl)methyl]-5-fluorobenzene
CID 104661793
2-bromo-1-[bromo-(3,4-diethylphenyl)methyl]-3-fluorobenzene
CID 115482974
1-bromo-3-[bromo-(3,4-dimethoxyphenyl)methyl]-5-fluorobenzene
CID 63439209
4-[bromo-(4-chlorophenyl)methyl]-1,2-diethylbenzene
CID 113319251
1-[chloro-(3,4-diethylphenyl)methyl]-3,5-difluorobenzene
CID 115482894
4-[bromo-(4-methoxyphenyl)methyl]-1,2-diethylbenzene
CID 115483026
2-bromo-5-[bromo-(3,4-diethylphenyl)methyl]furan
CID 115483045
4-[1-bromo-2-(4-fluorophenyl)ethyl]-1,2-diethylbenzene
CID 115482997
1-bromo-3-[bromo-(5-bromo-2-ethoxyphenyl)methyl]-5-fluorobenzene
CID 63442914
4-(1-bromo-2,2,2-trifluoroethyl)-1,2-diethylbenzene
CID 115483023

Frequently Asked Questions

What is the IUPAC name of 1-bromo-3-[bromo-(3,4-diethylphenyl)methyl]-5-fluorobenzene?
The IUPAC name of 1-bromo-3-[bromo-(3,4-diethylphenyl)methyl]-5-fluorobenzene (CID 115482935) is 1-bromo-3-[bromo-(3,4-diethylphenyl)methyl]-5-fluorobenzene.
What is the SMILES notation for 1-bromo-3-[bromo-(3,4-diethylphenyl)methyl]-5-fluorobenzene?
The canonical SMILES for 1-bromo-3-[bromo-(3,4-diethylphenyl)methyl]-5-fluorobenzene is CCc1ccc(C(Br)c2cc(F)cc(Br)c2)cc1CC.
What is the InChIKey of 1-bromo-3-[bromo-(3,4-diethylphenyl)methyl]-5-fluorobenzene?
The InChIKey is VEMNOYFJYMIYOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17Br2F/c1-3-11-5-6-13(7-12(11)4-2)17(19)14-8-15(18)10-16(20)9-14/h5-10,17H,3-4H2,1-2H3.
What are the key properties of 1-bromo-3-[bromo-(3,4-diethylphenyl)methyl]-5-fluorobenzene?
1-bromo-3-[bromo-(3,4-diethylphenyl)methyl]-5-fluorobenzene has a molecular weight of 400.13 g/mol, XLogP of 6.20, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-3-[bromo-(3,4-diethylphenyl)methyl]-5-fluorobenzene is sourced from PubChem (CID 115482935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).