1-[(3-bromo-4-fluorophenyl)-chloromethyl]-3-chloro-2-fluorobenzene

C13H7BrCl2F2 — CID 81263058

IUPAC1-[(3-bromo-4-fluorophenyl)-chloromethyl]-3-chloro-2-fluorobenzene
SMILESFc1ccc(C(Cl)c2cccc(Cl)c2F)cc1Br
InChIInChI=1S/C13H7BrCl2F2/c14-9-6-7(4-5-11(9)17)12(16)8-2-1-3-10(15)13(8)18/h1-6,12H
InChIKeyBMKPFZRSCXCNKY-UHFFFAOYSA-N
MW352.01 g/mol
LogP5.71
Rot. Bonds2

About 1-[(3-bromo-4-fluorophenyl)-chloromethyl]-3-chloro-2-fluorobenzene

1-[(3-bromo-4-fluorophenyl)-chloromethyl]-3-chloro-2-fluorobenzene (PubChem CID 81263058) has the molecular formula C13H7BrCl2F2 and a molecular weight of 352.01 g/mol. Its IUPAC name is 1-[(3-bromo-4-fluorophenyl)-chloromethyl]-3-chloro-2-fluorobenzene.

Molecular Properties

Compound Name1-[(3-bromo-4-fluorophenyl)-chloromethyl]-3-chloro-2-fluorobenzene
PubChem CID81263058
Molecular FormulaC13H7BrCl2F2
Molecular Weight352.01 g/mol
Exact Mass349.91
IUPAC Name1-[(3-bromo-4-fluorophenyl)-chloromethyl]-3-chloro-2-fluorobenzene
SMILESFc1ccc(C(Cl)c2cccc(Cl)c2F)cc1Br
InChIInChI=1S/C13H7BrCl2F2/c14-9-6-7(4-5-11(9)17)12(16)8-2-1-3-10(15)13(8)18/h1-6,12H
InChIKeyBMKPFZRSCXCNKY-UHFFFAOYSA-N
XLogP5.71
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.01
LogP ≤ 55.71
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-4-[chloro-(2-chloro-6-fluorophenyl)methyl]-1-fluorobenzene
CID 79743561
2-bromo-4-[chloro-(3,4-dichlorophenyl)methyl]-1-fluorobenzene
CID 79742771
1-[(3-bromo-4-fluorophenyl)-chloromethyl]-4-chloro-2,5-dimethylbenzene
CID 107958916
2-bromo-4-[(3-bromophenyl)-chloromethyl]-1-fluorobenzene
CID 79747210
1-chloro-3-[chloro-(3,4-diethylphenyl)methyl]-2-fluorobenzene
CID 115482870
1-[bromo-(3-bromo-4-fluorophenyl)methyl]-3-chloro-2-methylbenzene
CID 107099304
2-bromo-4-[chloro-(3,4-difluorophenyl)methyl]-1-fluorobenzene
CID 79747375
1-bromo-4-[(3-bromo-4-fluorophenyl)-chloromethyl]naphthalene
CID 107958992
(3-bromo-4-fluorophenyl)-(3-chloro-2-methylphenyl)methanamine
CID 107096574
1-[bromo-(3-bromo-4-fluorophenyl)methyl]-2-chloro-3-fluorobenzene
CID 81461691
1-bromo-3-[bromo-(3-bromo-4-fluorophenyl)methyl]-2-chlorobenzene
CID 113403107
[(3-bromo-4-fluorophenyl)-(2-chlorophenyl)methyl]hydrazine
CID 105263983

Frequently Asked Questions

What is the IUPAC name of 1-[(3-bromo-4-fluorophenyl)-chloromethyl]-3-chloro-2-fluorobenzene?
The IUPAC name of 1-[(3-bromo-4-fluorophenyl)-chloromethyl]-3-chloro-2-fluorobenzene (CID 81263058) is 1-[(3-bromo-4-fluorophenyl)-chloromethyl]-3-chloro-2-fluorobenzene.
What is the SMILES notation for 1-[(3-bromo-4-fluorophenyl)-chloromethyl]-3-chloro-2-fluorobenzene?
The canonical SMILES for 1-[(3-bromo-4-fluorophenyl)-chloromethyl]-3-chloro-2-fluorobenzene is Fc1ccc(C(Cl)c2cccc(Cl)c2F)cc1Br.
What is the InChIKey of 1-[(3-bromo-4-fluorophenyl)-chloromethyl]-3-chloro-2-fluorobenzene?
The InChIKey is BMKPFZRSCXCNKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7BrCl2F2/c14-9-6-7(4-5-11(9)17)12(16)8-2-1-3-10(15)13(8)18/h1-6,12H.
What are the key properties of 1-[(3-bromo-4-fluorophenyl)-chloromethyl]-3-chloro-2-fluorobenzene?
1-[(3-bromo-4-fluorophenyl)-chloromethyl]-3-chloro-2-fluorobenzene has a molecular weight of 352.01 g/mol, XLogP of 5.71, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-bromo-4-fluorophenyl)-chloromethyl]-3-chloro-2-fluorobenzene is sourced from PubChem (CID 81263058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).