2-[bromo-(4-fluoro-2-iodophenyl)methyl]-5-fluoro-1,3-dimethylbenzene

C15H12BrF2I — CID 114029530

IUPAC2-[bromo-(4-fluoro-2-iodophenyl)methyl]-5-fluoro-1,3-dimethylbenzene
SMILESCc1cc(F)cc(C)c1C(Br)c1ccc(F)cc1I
InChIInChI=1S/C15H12BrF2I/c1-8-5-11(18)6-9(2)14(8)15(16)12-4-3-10(17)7-13(12)19/h3-7,15H,1-2H3
InChIKeyPCSQLIOCJZZDIJ-UHFFFAOYSA-N
MW437.07 g/mol
LogP5.67
Rot. Bonds2

About 2-[bromo-(4-fluoro-2-iodophenyl)methyl]-5-fluoro-1,3-dimethylbenzene

2-[bromo-(4-fluoro-2-iodophenyl)methyl]-5-fluoro-1,3-dimethylbenzene (PubChem CID 114029530) has the molecular formula C15H12BrF2I and a molecular weight of 437.07 g/mol. Its IUPAC name is 2-[bromo-(4-fluoro-2-iodophenyl)methyl]-5-fluoro-1,3-dimethylbenzene.

Molecular Properties

Compound Name2-[bromo-(4-fluoro-2-iodophenyl)methyl]-5-fluoro-1,3-dimethylbenzene
PubChem CID114029530
Molecular FormulaC15H12BrF2I
Molecular Weight437.07 g/mol
Exact Mass435.91
IUPAC Name2-[bromo-(4-fluoro-2-iodophenyl)methyl]-5-fluoro-1,3-dimethylbenzene
SMILESCc1cc(F)cc(C)c1C(Br)c1ccc(F)cc1I
InChIInChI=1S/C15H12BrF2I/c1-8-5-11(18)6-9(2)14(8)15(16)12-4-3-10(17)7-13(12)19/h3-7,15H,1-2H3
InChIKeyPCSQLIOCJZZDIJ-UHFFFAOYSA-N
XLogP5.67
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.07
LogP ≤ 55.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

2-[bromo-(2-chloro-4-fluorophenyl)methyl]-5-fluoro-1,3-dimethylbenzene
CID 106879876
2-[bromo-(2-bromo-5-fluorophenyl)methyl]-5-fluoro-1,3-dimethylbenzene
CID 106879985
2-[bromo-(2,5-dibromophenyl)methyl]-5-fluoro-1,3-dimethylbenzene
CID 106880040
2-[bromo-[2-(trifluoromethyl)phenyl]methyl]-5-fluoro-1,3-dimethylbenzene
CID 106880012
1-bromo-1-(4-fluoro-2-iodophenyl)propan-2-one
CID 130869021
2-[bromo-(4-propan-2-ylphenyl)methyl]-5-fluoro-1,3-dimethylbenzene
CID 106880016
2-(1-bromo-2,2-difluoroethyl)-5-fluoro-1,3-dimethylbenzene
CID 106880010
(4-fluoro-2-iodophenyl)-(3-fluoro-5-methylphenyl)methanamine
CID 114030220
2-[bromo-(2-iodo-3-methylphenyl)methyl]-1,3,5-trifluorobenzene
CID 114029491
1-(2-bromo-4-fluorophenyl)-1-(4-fluoro-2,6-dimethylphenyl)-N-methylmethanamine
CID 106877923
2-[bromo-(3-bromo-4-methylphenyl)methyl]-5-fluoro-1,3-dimethylbenzene
CID 106879999
2-[bromo-(4-ethoxyphenyl)methyl]-5-fluoro-1,3-dimethylbenzene
CID 106880050

Frequently Asked Questions

What is the IUPAC name of 2-[bromo-(4-fluoro-2-iodophenyl)methyl]-5-fluoro-1,3-dimethylbenzene?
The IUPAC name of 2-[bromo-(4-fluoro-2-iodophenyl)methyl]-5-fluoro-1,3-dimethylbenzene (CID 114029530) is 2-[bromo-(4-fluoro-2-iodophenyl)methyl]-5-fluoro-1,3-dimethylbenzene.
What is the SMILES notation for 2-[bromo-(4-fluoro-2-iodophenyl)methyl]-5-fluoro-1,3-dimethylbenzene?
The canonical SMILES for 2-[bromo-(4-fluoro-2-iodophenyl)methyl]-5-fluoro-1,3-dimethylbenzene is Cc1cc(F)cc(C)c1C(Br)c1ccc(F)cc1I.
What is the InChIKey of 2-[bromo-(4-fluoro-2-iodophenyl)methyl]-5-fluoro-1,3-dimethylbenzene?
The InChIKey is PCSQLIOCJZZDIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12BrF2I/c1-8-5-11(18)6-9(2)14(8)15(16)12-4-3-10(17)7-13(12)19/h3-7,15H,1-2H3.
What are the key properties of 2-[bromo-(4-fluoro-2-iodophenyl)methyl]-5-fluoro-1,3-dimethylbenzene?
2-[bromo-(4-fluoro-2-iodophenyl)methyl]-5-fluoro-1,3-dimethylbenzene has a molecular weight of 437.07 g/mol, XLogP of 5.67, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[bromo-(4-fluoro-2-iodophenyl)methyl]-5-fluoro-1,3-dimethylbenzene is sourced from PubChem (CID 114029530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).