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

C13H6Br2Cl3F — CID 105399590

IUPAC1-bromo-4-[(3-bromo-2-chlorophenyl)-chloromethyl]-2-chloro-5-fluorobenzene
SMILESFc1cc(Br)c(Cl)cc1C(Cl)c1cccc(Br)c1Cl
InChIInChI=1S/C13H6Br2Cl3F/c14-8-3-1-2-6(13(8)18)12(17)7-4-10(16)9(15)5-11(7)19/h1-5,12H
InChIKeyCZSSPFYSAZOWAC-UHFFFAOYSA-N
MW447.36 g/mol
LogP6.99
Rot. Bonds2

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

1-bromo-4-[(3-bromo-2-chlorophenyl)-chloromethyl]-2-chloro-5-fluorobenzene (PubChem CID 105399590) has the molecular formula C13H6Br2Cl3F and a molecular weight of 447.36 g/mol. Its IUPAC name is 1-bromo-4-[(3-bromo-2-chlorophenyl)-chloromethyl]-2-chloro-5-fluorobenzene.

Molecular Properties

Compound Name1-bromo-4-[(3-bromo-2-chlorophenyl)-chloromethyl]-2-chloro-5-fluorobenzene
PubChem CID105399590
Molecular FormulaC13H6Br2Cl3F
Molecular Weight447.36 g/mol
Exact Mass443.79
IUPAC Name1-bromo-4-[(3-bromo-2-chlorophenyl)-chloromethyl]-2-chloro-5-fluorobenzene
SMILESFc1cc(Br)c(Cl)cc1C(Cl)c1cccc(Br)c1Cl
InChIInChI=1S/C13H6Br2Cl3F/c14-8-3-1-2-6(13(8)18)12(17)7-4-10(16)9(15)5-11(7)19/h1-5,12H
InChIKeyCZSSPFYSAZOWAC-UHFFFAOYSA-N
XLogP6.99
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.36
LogP ≤ 56.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

1-bromo-4-[(2-bromo-4-methylphenyl)-chloromethyl]-2-chloro-5-fluorobenzene
CID 105399598
1-bromo-2-chloro-4-[chloro-(4-propan-2-ylphenyl)methyl]-5-fluorobenzene
CID 105399635
1-bromo-4-[(4-bromo-2-methoxyphenyl)-chloromethyl]-2-chloro-5-fluorobenzene
CID 105399649
(4-bromo-5-chloro-2-fluorophenyl)-(3-chloro-2-fluorophenyl)methanamine
CID 105398594
(4-bromo-5-chloro-2-fluorophenyl)-(3-fluorophenyl)methanol
CID 105399342
1-bromo-4-[(4-tert-butylphenyl)-chloromethyl]-2-chloro-5-fluorobenzene
CID 105399675
1,4-dichloro-2-[chloro-(2-chloro-3-fluorophenyl)methyl]benzene
CID 81461610
(3-bromo-2-chlorophenyl)-(4-chloro-2-fluorophenyl)methanamine
CID 105022461
2-[(4-bromo-5-chloro-2-fluorophenyl)-chloromethyl]-3-chloro-4-methylthiophene
CID 103404935
1-bromo-2-chloro-4-[1-chloro-2-(3-fluorophenyl)ethyl]-5-fluorobenzene
CID 105399717
(4-bromo-5-chloro-2-fluorophenyl)-(2-bromo-3-methylphenyl)methanamine
CID 107982138
1-(3-bromo-2-chlorophenyl)-N-methyl-1-(2,4,5-trifluorophenyl)methanamine
CID 103302295

Frequently Asked Questions

What is the IUPAC name of 1-bromo-4-[(3-bromo-2-chlorophenyl)-chloromethyl]-2-chloro-5-fluorobenzene?
The IUPAC name of 1-bromo-4-[(3-bromo-2-chlorophenyl)-chloromethyl]-2-chloro-5-fluorobenzene (CID 105399590) is 1-bromo-4-[(3-bromo-2-chlorophenyl)-chloromethyl]-2-chloro-5-fluorobenzene.
What is the SMILES notation for 1-bromo-4-[(3-bromo-2-chlorophenyl)-chloromethyl]-2-chloro-5-fluorobenzene?
The canonical SMILES for 1-bromo-4-[(3-bromo-2-chlorophenyl)-chloromethyl]-2-chloro-5-fluorobenzene is Fc1cc(Br)c(Cl)cc1C(Cl)c1cccc(Br)c1Cl.
What is the InChIKey of 1-bromo-4-[(3-bromo-2-chlorophenyl)-chloromethyl]-2-chloro-5-fluorobenzene?
The InChIKey is CZSSPFYSAZOWAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H6Br2Cl3F/c14-8-3-1-2-6(13(8)18)12(17)7-4-10(16)9(15)5-11(7)19/h1-5,12H.
What are the key properties of 1-bromo-4-[(3-bromo-2-chlorophenyl)-chloromethyl]-2-chloro-5-fluorobenzene?
1-bromo-4-[(3-bromo-2-chlorophenyl)-chloromethyl]-2-chloro-5-fluorobenzene has a molecular weight of 447.36 g/mol, XLogP of 6.99, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-4-[(3-bromo-2-chlorophenyl)-chloromethyl]-2-chloro-5-fluorobenzene is sourced from PubChem (CID 105399590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).