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

C17H17Br2F — CID 115482974

IUPAC2-bromo-1-[bromo-(3,4-diethylphenyl)methyl]-3-fluorobenzene
SMILESCCc1ccc(C(Br)c2cccc(F)c2Br)cc1CC
InChIInChI=1S/C17H17Br2F/c1-3-11-8-9-13(10-12(11)4-2)16(18)14-6-5-7-15(20)17(14)19/h5-10,16H,3-4H2,1-2H3
InChIKeyIWTWDUUHTIOAGR-UHFFFAOYSA-N
MW400.13 g/mol
LogP6.20
Rot. Bonds4

About 2-bromo-1-[bromo-(3,4-diethylphenyl)methyl]-3-fluorobenzene

2-bromo-1-[bromo-(3,4-diethylphenyl)methyl]-3-fluorobenzene (PubChem CID 115482974) has the molecular formula C17H17Br2F and a molecular weight of 400.13 g/mol. Its IUPAC name is 2-bromo-1-[bromo-(3,4-diethylphenyl)methyl]-3-fluorobenzene.

Molecular Properties

Compound Name2-bromo-1-[bromo-(3,4-diethylphenyl)methyl]-3-fluorobenzene
PubChem CID115482974
Molecular FormulaC17H17Br2F
Molecular Weight400.13 g/mol
Exact Mass397.97
IUPAC Name2-bromo-1-[bromo-(3,4-diethylphenyl)methyl]-3-fluorobenzene
SMILESCCc1ccc(C(Br)c2cccc(F)c2Br)cc1CC
InChIInChI=1S/C17H17Br2F/c1-3-11-8-9-13(10-12(11)4-2)16(18)14-6-5-7-15(20)17(14)19/h5-10,16H,3-4H2,1-2H3
InChIKeyIWTWDUUHTIOAGR-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

(2-bromo-3-fluorophenyl)-(3,4-diethylphenyl)methanol
CID 115482749
1-bromo-4-[bromo-(3,4-diethylphenyl)methyl]-2-fluorobenzene
CID 115483032
4-[bromo-(3-bromophenyl)methyl]-1,2-diethylbenzene
CID 113319224
4-[bromo-(2-methylsulfanylphenyl)methyl]-1,2-diethylbenzene
CID 115483069
4-[bromo-(4-bromophenyl)methyl]-1,2-diethylbenzene
CID 113319257
4-[bromo-(2-iodophenyl)methyl]-1,2-diethylbenzene
CID 115482992
1-bromo-3-[bromo-(3,4-diethylphenyl)methyl]-5-fluorobenzene
CID 115482935
4-[bromo-(4-chlorophenyl)methyl]-1,2-diethylbenzene
CID 113319251
4-[1-bromo-2-(2-fluorophenyl)ethyl]-1,2-diethylbenzene
CID 115483034
4-[bromo-(4-iodophenyl)methyl]-1,2-diethylbenzene
CID 113319229
1-(3-bromo-2-fluorophenyl)-1-(3,4-diethylphenyl)-N-methylmethanamine
CID 107950854
4-[bromo-(4-methoxyphenyl)methyl]-1,2-diethylbenzene
CID 115483026

Frequently Asked Questions

What is the IUPAC name of 2-bromo-1-[bromo-(3,4-diethylphenyl)methyl]-3-fluorobenzene?
The IUPAC name of 2-bromo-1-[bromo-(3,4-diethylphenyl)methyl]-3-fluorobenzene (CID 115482974) is 2-bromo-1-[bromo-(3,4-diethylphenyl)methyl]-3-fluorobenzene.
What is the SMILES notation for 2-bromo-1-[bromo-(3,4-diethylphenyl)methyl]-3-fluorobenzene?
The canonical SMILES for 2-bromo-1-[bromo-(3,4-diethylphenyl)methyl]-3-fluorobenzene is CCc1ccc(C(Br)c2cccc(F)c2Br)cc1CC.
What is the InChIKey of 2-bromo-1-[bromo-(3,4-diethylphenyl)methyl]-3-fluorobenzene?
The InChIKey is IWTWDUUHTIOAGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17Br2F/c1-3-11-8-9-13(10-12(11)4-2)16(18)14-6-5-7-15(20)17(14)19/h5-10,16H,3-4H2,1-2H3.
What are the key properties of 2-bromo-1-[bromo-(3,4-diethylphenyl)methyl]-3-fluorobenzene?
2-bromo-1-[bromo-(3,4-diethylphenyl)methyl]-3-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 2-bromo-1-[bromo-(3,4-diethylphenyl)methyl]-3-fluorobenzene is sourced from PubChem (CID 115482974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).