1-bromo-3-[2-(bromomethyl)-3-(4-fluorophenyl)propyl]-5-fluorobenzene

C16H14Br2F2 — CID 79711815

IUPAC1-bromo-3-[2-(bromomethyl)-3-(4-fluorophenyl)propyl]-5-fluorobenzene
SMILESFc1ccc(CC(CBr)Cc2cc(F)cc(Br)c2)cc1
InChIInChI=1S/C16H14Br2F2/c17-10-13(5-11-1-3-15(19)4-2-11)6-12-7-14(18)9-16(20)8-12/h1-4,7-9,13H,5-6,10H2
InChIKeyQOZYKASLZXBVAM-UHFFFAOYSA-N
MW404.09 g/mol
LogP5.52
Rot. Bonds5

About 1-bromo-3-[2-(bromomethyl)-3-(4-fluorophenyl)propyl]-5-fluorobenzene

1-bromo-3-[2-(bromomethyl)-3-(4-fluorophenyl)propyl]-5-fluorobenzene (PubChem CID 79711815) has the molecular formula C16H14Br2F2 and a molecular weight of 404.09 g/mol. Its IUPAC name is 1-bromo-3-[2-(bromomethyl)-3-(4-fluorophenyl)propyl]-5-fluorobenzene.

Molecular Properties

Compound Name1-bromo-3-[2-(bromomethyl)-3-(4-fluorophenyl)propyl]-5-fluorobenzene
PubChem CID79711815
Molecular FormulaC16H14Br2F2
Molecular Weight404.09 g/mol
Exact Mass401.94
IUPAC Name1-bromo-3-[2-(bromomethyl)-3-(4-fluorophenyl)propyl]-5-fluorobenzene
SMILESFc1ccc(CC(CBr)Cc2cc(F)cc(Br)c2)cc1
InChIInChI=1S/C16H14Br2F2/c17-10-13(5-11-1-3-15(19)4-2-11)6-12-7-14(18)9-16(20)8-12/h1-4,7-9,13H,5-6,10H2
InChIKeyQOZYKASLZXBVAM-UHFFFAOYSA-N
XLogP5.52
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.09
LogP ≤ 55.52
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-(3-bromo-5-fluorophenyl)-3-(4-fluorophenyl)propan-2-ol
CID 79701664
1-[3-bromo-2-(bromomethyl)propyl]-4-fluorobenzene
CID 79452753
1-bromo-3-[2-(chloromethyl)-3-(4-chlorophenyl)propyl]-5-fluorobenzene
CID 79711318
1-[2-(bromomethyl)-3-(4-fluorophenyl)propyl]-2-chloro-4-fluorobenzene
CID 66042283
2-[2-(bromomethyl)-3-(4-fluorophenyl)propyl]-1-chloro-4-fluorobenzene
CID 102621383
1-[2-(chloromethyl)-3-(4-fluorophenyl)propyl]-3,5-difluorobenzene
CID 105410889
1-(2-benzyl-3-bromopropyl)-3-fluorobenzene
CID 66047635
[2-(bromomethyl)-3-(4-fluorophenyl)propyl]-trimethylsilane
CID 106324188
2-(3-bromo-5-fluorophenyl)-1-(5-fluoro-2-methylphenyl)ethanol
CID 79702038
2-(3-bromo-5-fluorophenyl)-1-(4-fluoro-2-methylphenyl)ethanol
CID 79702447
1-[2-(bromomethyl)-3-(3-fluorophenyl)propyl]-4-methylbenzene
CID 66041066
[1-(3-bromo-5-fluorophenyl)-3-(4-methylphenyl)propan-2-yl]hydrazine
CID 105211313

Frequently Asked Questions

What is the IUPAC name of 1-bromo-3-[2-(bromomethyl)-3-(4-fluorophenyl)propyl]-5-fluorobenzene?
The IUPAC name of 1-bromo-3-[2-(bromomethyl)-3-(4-fluorophenyl)propyl]-5-fluorobenzene (CID 79711815) is 1-bromo-3-[2-(bromomethyl)-3-(4-fluorophenyl)propyl]-5-fluorobenzene.
What is the SMILES notation for 1-bromo-3-[2-(bromomethyl)-3-(4-fluorophenyl)propyl]-5-fluorobenzene?
The canonical SMILES for 1-bromo-3-[2-(bromomethyl)-3-(4-fluorophenyl)propyl]-5-fluorobenzene is Fc1ccc(CC(CBr)Cc2cc(F)cc(Br)c2)cc1.
What is the InChIKey of 1-bromo-3-[2-(bromomethyl)-3-(4-fluorophenyl)propyl]-5-fluorobenzene?
The InChIKey is QOZYKASLZXBVAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14Br2F2/c17-10-13(5-11-1-3-15(19)4-2-11)6-12-7-14(18)9-16(20)8-12/h1-4,7-9,13H,5-6,10H2.
What are the key properties of 1-bromo-3-[2-(bromomethyl)-3-(4-fluorophenyl)propyl]-5-fluorobenzene?
1-bromo-3-[2-(bromomethyl)-3-(4-fluorophenyl)propyl]-5-fluorobenzene has a molecular weight of 404.09 g/mol, XLogP of 5.52, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-3-[2-(bromomethyl)-3-(4-fluorophenyl)propyl]-5-fluorobenzene is sourced from PubChem (CID 79711815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).