1-bromo-3-[2-(chloromethyl)-3-(4-chlorophenyl)propyl]-5-fluorobenzene

C16H14BrCl2F — CID 79711318

IUPAC1-bromo-3-[2-(chloromethyl)-3-(4-chlorophenyl)propyl]-5-fluorobenzene
SMILESFc1cc(Br)cc(CC(CCl)Cc2ccc(Cl)cc2)c1
InChIInChI=1S/C16H14BrCl2F/c17-14-7-12(8-16(20)9-14)6-13(10-18)5-11-1-3-15(19)4-2-11/h1-4,7-9,13H,5-6,10H2
InChIKeyZNFFOBIDNZRKDL-UHFFFAOYSA-N
MW376.10 g/mol
LogP5.88
Rot. Bonds5

About 1-bromo-3-[2-(chloromethyl)-3-(4-chlorophenyl)propyl]-5-fluorobenzene

1-bromo-3-[2-(chloromethyl)-3-(4-chlorophenyl)propyl]-5-fluorobenzene (PubChem CID 79711318) has the molecular formula C16H14BrCl2F and a molecular weight of 376.10 g/mol. Its IUPAC name is 1-bromo-3-[2-(chloromethyl)-3-(4-chlorophenyl)propyl]-5-fluorobenzene.

Molecular Properties

Compound Name1-bromo-3-[2-(chloromethyl)-3-(4-chlorophenyl)propyl]-5-fluorobenzene
PubChem CID79711318
Molecular FormulaC16H14BrCl2F
Molecular Weight376.10 g/mol
Exact Mass373.96
IUPAC Name1-bromo-3-[2-(chloromethyl)-3-(4-chlorophenyl)propyl]-5-fluorobenzene
SMILESFc1cc(Br)cc(CC(CCl)Cc2ccc(Cl)cc2)c1
InChIInChI=1S/C16H14BrCl2F/c17-14-7-12(8-16(20)9-14)6-13(10-18)5-11-1-3-15(19)4-2-11/h1-4,7-9,13H,5-6,10H2
InChIKeyZNFFOBIDNZRKDL-UHFFFAOYSA-N
XLogP5.88
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.10
LogP ≤ 55.88
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-[2-(chloromethyl)-3-(4-fluorophenyl)propyl]-3,5-difluorobenzene
CID 105410889
1-bromo-3-[2-(bromomethyl)-3-(4-fluorophenyl)propyl]-5-fluorobenzene
CID 79711815
4-[2-[(3-bromophenyl)methyl]-3-chloropropyl]-2-chloro-1-fluorobenzene
CID 103042042
2-(3-bromo-5-fluorophenyl)-1-(4-chlorophenyl)-N-methylethanamine
CID 79703082
1-(3-bromo-5-fluorophenyl)-3-(4-fluorophenyl)propan-2-ol
CID 79701664
1-(3-bromo-5-fluorophenyl)-3-(4-chlorophenyl)propan-2-one
CID 79702459
2-[2-[(4-bromophenyl)methyl]-3-chloropropyl]-1-chloro-4-fluorobenzene
CID 102621311
1-(3-bromo-5-fluorophenyl)-3-(2,4-dichlorophenyl)propan-2-ol
CID 79701916
4-[2-[(4-bromophenyl)methyl]-3-chloropropyl]-1,2-dichlorobenzene
CID 66035939
2-bromo-1-[2-(chloromethyl)-3-(4-fluorophenyl)propyl]-4-fluorobenzene
CID 66035029
2-(3-bromo-5-fluorophenyl)-1-(4-chloro-3-fluorophenyl)-N-methylethanamine
CID 107994476
4-bromo-2-[2-(chloromethyl)-3-(4-methoxyphenyl)propyl]-1-fluorobenzene
CID 66036394

Frequently Asked Questions

What is the IUPAC name of 1-bromo-3-[2-(chloromethyl)-3-(4-chlorophenyl)propyl]-5-fluorobenzene?
The IUPAC name of 1-bromo-3-[2-(chloromethyl)-3-(4-chlorophenyl)propyl]-5-fluorobenzene (CID 79711318) is 1-bromo-3-[2-(chloromethyl)-3-(4-chlorophenyl)propyl]-5-fluorobenzene.
What is the SMILES notation for 1-bromo-3-[2-(chloromethyl)-3-(4-chlorophenyl)propyl]-5-fluorobenzene?
The canonical SMILES for 1-bromo-3-[2-(chloromethyl)-3-(4-chlorophenyl)propyl]-5-fluorobenzene is Fc1cc(Br)cc(CC(CCl)Cc2ccc(Cl)cc2)c1.
What is the InChIKey of 1-bromo-3-[2-(chloromethyl)-3-(4-chlorophenyl)propyl]-5-fluorobenzene?
The InChIKey is ZNFFOBIDNZRKDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14BrCl2F/c17-14-7-12(8-16(20)9-14)6-13(10-18)5-11-1-3-15(19)4-2-11/h1-4,7-9,13H,5-6,10H2.
What are the key properties of 1-bromo-3-[2-(chloromethyl)-3-(4-chlorophenyl)propyl]-5-fluorobenzene?
1-bromo-3-[2-(chloromethyl)-3-(4-chlorophenyl)propyl]-5-fluorobenzene has a molecular weight of 376.10 g/mol, XLogP of 5.88, 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-(chloromethyl)-3-(4-chlorophenyl)propyl]-5-fluorobenzene is sourced from PubChem (CID 79711318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).