7-[(3-bromo-4-fluorophenyl)-chloromethyl]bicyclo[4.2.0]octa-1,3,5-triene

C15H11BrClF — CID 79746712

IUPAC7-[(3-bromo-4-fluorophenyl)-chloromethyl]bicyclo[4.2.0]octa-1,3,5-triene
SMILESFc1ccc(C(Cl)C2Cc3ccccc32)cc1Br
InChIInChI=1S/C15H11BrClF/c16-13-8-10(5-6-14(13)18)15(17)12-7-9-3-1-2-4-11(9)12/h1-6,8,12,15H,7H2
InChIKeyMNGZLIDRYXIBJY-UHFFFAOYSA-N
MW325.61 g/mol
LogP5.21
Rot. Bonds2

About 7-[(3-bromo-4-fluorophenyl)-chloromethyl]bicyclo[4.2.0]octa-1,3,5-triene

7-[(3-bromo-4-fluorophenyl)-chloromethyl]bicyclo[4.2.0]octa-1,3,5-triene (PubChem CID 79746712) has the molecular formula C15H11BrClF and a molecular weight of 325.61 g/mol. Its IUPAC name is 7-[(3-bromo-4-fluorophenyl)-chloromethyl]bicyclo[4.2.0]octa-1,3,5-triene.

Molecular Properties

Compound Name7-[(3-bromo-4-fluorophenyl)-chloromethyl]bicyclo[4.2.0]octa-1,3,5-triene
PubChem CID79746712
Molecular FormulaC15H11BrClF
Molecular Weight325.61 g/mol
Exact Mass323.97
IUPAC Name7-[(3-bromo-4-fluorophenyl)-chloromethyl]bicyclo[4.2.0]octa-1,3,5-triene
SMILESFc1ccc(C(Cl)C2Cc3ccccc32)cc1Br
InChIInChI=1S/C15H11BrClF/c16-13-8-10(5-6-14(13)18)15(17)12-7-9-3-1-2-4-11(9)12/h1-6,8,12,15H,7H2
InChIKeyMNGZLIDRYXIBJY-UHFFFAOYSA-N
XLogP5.21
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500325.61
LogP ≤ 55.21
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

7-[chloro(phenyl)methyl]bicyclo[4.2.0]octa-1,3,5-triene
CID 66394223
5-[7-bicyclo[4.2.0]octa-1,3,5-trienyl(chloro)methyl]-3-bromo-2-chlorothiophene
CID 102836582
1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-2-(3-bromo-4-fluorophenyl)ethanol
CID 64986319
7-[chloro-(2,4-difluorophenyl)methyl]bicyclo[4.2.0]octa-1,3,5-triene
CID 66395575
7-[chloro-(2,4-difluoro-5-methylphenyl)methyl]bicyclo[4.2.0]octa-1,3,5-triene
CID 79730357
2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(3-bromo-4-fluorophenyl)-N-methylethanamine
CID 82809564
2-bromo-4-(dichloromethyl)-1-fluorobenzene
CID 70539346
5-[7-bicyclo[4.2.0]octa-1,3,5-trienyl(chloro)methyl]-2-bromo-3-chlorothiophene
CID 80533677
2-bromo-4-[chloro-(3,4-difluorophenyl)methyl]-1-fluorobenzene
CID 79747375
3-[7-bicyclo[4.2.0]octa-1,3,5-trienyl(chloro)methyl]-7-bromo-1-benzothiophene
CID 81129045
7-bicyclo[4.2.0]octa-1,3,5-trienyl-(4-fluoronaphthalen-1-yl)methanol
CID 66395768
7-bicyclo[4.2.0]octa-1,3,5-trienyl-(2,5-dichlorophenyl)methanol
CID 64986314

Frequently Asked Questions

What is the IUPAC name of 7-[(3-bromo-4-fluorophenyl)-chloromethyl]bicyclo[4.2.0]octa-1,3,5-triene?
The IUPAC name of 7-[(3-bromo-4-fluorophenyl)-chloromethyl]bicyclo[4.2.0]octa-1,3,5-triene (CID 79746712) is 7-[(3-bromo-4-fluorophenyl)-chloromethyl]bicyclo[4.2.0]octa-1,3,5-triene.
What is the SMILES notation for 7-[(3-bromo-4-fluorophenyl)-chloromethyl]bicyclo[4.2.0]octa-1,3,5-triene?
The canonical SMILES for 7-[(3-bromo-4-fluorophenyl)-chloromethyl]bicyclo[4.2.0]octa-1,3,5-triene is Fc1ccc(C(Cl)C2Cc3ccccc32)cc1Br.
What is the InChIKey of 7-[(3-bromo-4-fluorophenyl)-chloromethyl]bicyclo[4.2.0]octa-1,3,5-triene?
The InChIKey is MNGZLIDRYXIBJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11BrClF/c16-13-8-10(5-6-14(13)18)15(17)12-7-9-3-1-2-4-11(9)12/h1-6,8,12,15H,7H2.
What are the key properties of 7-[(3-bromo-4-fluorophenyl)-chloromethyl]bicyclo[4.2.0]octa-1,3,5-triene?
7-[(3-bromo-4-fluorophenyl)-chloromethyl]bicyclo[4.2.0]octa-1,3,5-triene has a molecular weight of 325.61 g/mol, XLogP of 5.21, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(3-bromo-4-fluorophenyl)-chloromethyl]bicyclo[4.2.0]octa-1,3,5-triene is sourced from PubChem (CID 79746712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).