1-[3-bromo-2-(4-bromophenyl)propyl]-2-chloro-3-fluorobenzene

C15H12Br2ClF — CID 112654920

IUPAC1-[3-bromo-2-(4-bromophenyl)propyl]-2-chloro-3-fluorobenzene
SMILESFc1cccc(CC(CBr)c2ccc(Br)cc2)c1Cl
InChIInChI=1S/C15H12Br2ClF/c16-9-12(10-4-6-13(17)7-5-10)8-11-2-1-3-14(19)15(11)18/h1-7,12H,8-9H2
InChIKeyINBXBEAVTMTWGM-UHFFFAOYSA-N
MW406.52 g/mol
LogP5.96
Rot. Bonds4

About 1-[3-bromo-2-(4-bromophenyl)propyl]-2-chloro-3-fluorobenzene

1-[3-bromo-2-(4-bromophenyl)propyl]-2-chloro-3-fluorobenzene (PubChem CID 112654920) has the molecular formula C15H12Br2ClF and a molecular weight of 406.52 g/mol. Its IUPAC name is 1-[3-bromo-2-(4-bromophenyl)propyl]-2-chloro-3-fluorobenzene.

Molecular Properties

Compound Name1-[3-bromo-2-(4-bromophenyl)propyl]-2-chloro-3-fluorobenzene
PubChem CID112654920
Molecular FormulaC15H12Br2ClF
Molecular Weight406.52 g/mol
Exact Mass403.90
IUPAC Name1-[3-bromo-2-(4-bromophenyl)propyl]-2-chloro-3-fluorobenzene
SMILESFc1cccc(CC(CBr)c2ccc(Br)cc2)c1Cl
InChIInChI=1S/C15H12Br2ClF/c16-9-12(10-4-6-13(17)7-5-10)8-11-2-1-3-14(19)15(11)18/h1-7,12H,8-9H2
InChIKeyINBXBEAVTMTWGM-UHFFFAOYSA-N
XLogP5.96
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.52
LogP ≤ 55.96
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-2-(4-chlorophenyl)propyl]-2,3-difluorobenzene
CID 79435343
1-(3-bromo-2-phenylpropyl)-2-fluorobenzene
CID 66043262
2-(4-bromophenyl)-3-(3-chloro-2-fluorophenyl)propan-1-ol
CID 102863681
1-[1-bromo-3-(2-chlorophenyl)propan-2-yl]-4-fluorobenzene
CID 79435232
(4-bromophenyl)-(2-chloro-3-fluorophenyl)methanamine
CID 81454944
1-[1-bromo-3-(2-chlorophenyl)propan-2-yl]-4-chlorobenzene
CID 79434327
2-[3-bromo-2-(4-chlorophenyl)propyl]-1-chloro-3-fluorobenzene
CID 79435659
1-[3-bromo-2-(4-chlorophenyl)propyl]naphthalene
CID 79433637
4-bromo-1-[3-bromo-2-(4-fluorophenyl)propyl]-2-fluorobenzene
CID 79435639
1-(bromomethyl)-2-chloro-3-fluorobenzene
CID 44782644
2-(2-chloro-3-fluorophenyl)-1-(4-chlorophenyl)ethanol
CID 112652994
1-[3-bromo-2-(4-chlorophenyl)propyl]-4-chloro-2-fluorobenzene
CID 114862057

Frequently Asked Questions

What is the IUPAC name of 1-[3-bromo-2-(4-bromophenyl)propyl]-2-chloro-3-fluorobenzene?
The IUPAC name of 1-[3-bromo-2-(4-bromophenyl)propyl]-2-chloro-3-fluorobenzene (CID 112654920) is 1-[3-bromo-2-(4-bromophenyl)propyl]-2-chloro-3-fluorobenzene.
What is the SMILES notation for 1-[3-bromo-2-(4-bromophenyl)propyl]-2-chloro-3-fluorobenzene?
The canonical SMILES for 1-[3-bromo-2-(4-bromophenyl)propyl]-2-chloro-3-fluorobenzene is Fc1cccc(CC(CBr)c2ccc(Br)cc2)c1Cl.
What is the InChIKey of 1-[3-bromo-2-(4-bromophenyl)propyl]-2-chloro-3-fluorobenzene?
The InChIKey is INBXBEAVTMTWGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12Br2ClF/c16-9-12(10-4-6-13(17)7-5-10)8-11-2-1-3-14(19)15(11)18/h1-7,12H,8-9H2.
What are the key properties of 1-[3-bromo-2-(4-bromophenyl)propyl]-2-chloro-3-fluorobenzene?
1-[3-bromo-2-(4-bromophenyl)propyl]-2-chloro-3-fluorobenzene has a molecular weight of 406.52 g/mol, XLogP of 5.96, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-bromo-2-(4-bromophenyl)propyl]-2-chloro-3-fluorobenzene is sourced from PubChem (CID 112654920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).