1-bromo-2-[chloro-(2-fluoro-4-methoxyphenyl)methyl]-4-iodobenzene

C14H10BrClFIO — CID 114026269

IUPAC1-bromo-2-[chloro-(2-fluoro-4-methoxyphenyl)methyl]-4-iodobenzene
SMILESCOc1ccc(C(Cl)c2cc(I)ccc2Br)c(F)c1
InChIInChI=1S/C14H10BrClFIO/c1-19-9-3-4-10(13(17)7-9)14(16)11-6-8(18)2-5-12(11)15/h2-7,14H,1H3
InChIKeyMGBRCTUZVLPYLX-UHFFFAOYSA-N
MW455.49 g/mol
LogP5.53
Rot. Bonds3

About 1-bromo-2-[chloro-(2-fluoro-4-methoxyphenyl)methyl]-4-iodobenzene

1-bromo-2-[chloro-(2-fluoro-4-methoxyphenyl)methyl]-4-iodobenzene (PubChem CID 114026269) has the molecular formula C14H10BrClFIO and a molecular weight of 455.49 g/mol. Its IUPAC name is 1-bromo-2-[chloro-(2-fluoro-4-methoxyphenyl)methyl]-4-iodobenzene.

Molecular Properties

Compound Name1-bromo-2-[chloro-(2-fluoro-4-methoxyphenyl)methyl]-4-iodobenzene
PubChem CID114026269
Molecular FormulaC14H10BrClFIO
Molecular Weight455.49 g/mol
Exact Mass453.86
IUPAC Name1-bromo-2-[chloro-(2-fluoro-4-methoxyphenyl)methyl]-4-iodobenzene
SMILESCOc1ccc(C(Cl)c2cc(I)ccc2Br)c(F)c1
InChIInChI=1S/C14H10BrClFIO/c1-19-9-3-4-10(13(17)7-9)14(16)11-6-8(18)2-5-12(11)15/h2-7,14H,1H3
InChIKeyMGBRCTUZVLPYLX-UHFFFAOYSA-N
XLogP5.53
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.49
LogP ≤ 55.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-bromo-2-[chloro-(2,4-dimethoxyphenyl)methyl]-4-fluorobenzene
CID 63433665
1,4-dibromo-2-[chloro-(2,4-dimethoxyphenyl)methyl]benzene
CID 63429476
1-bromo-2-[bromo-(2-fluoro-4-methoxyphenyl)methyl]-4-fluorobenzene
CID 63443408
1-[chloro-(2,5-dimethylphenyl)methyl]-2-fluoro-4-methoxybenzene
CID 55197963
1-[chloro-(2,4-dimethoxyphenyl)methyl]-2,4,5-trifluorobenzene
CID 103304043
1-bromo-2-[chloro-(2,4-difluorophenyl)methyl]-4-fluorobenzene
CID 63433650
3-[chloro-(2-fluoro-4-methoxyphenyl)methyl]-2,5-dimethylthiophene
CID 102884472
3-[chloro-(2-fluoro-4-methoxyphenyl)methyl]-2-methylfuran
CID 61083480
1-chloro-3-[chloro-(2-fluoro-4-methoxyphenyl)methyl]-2-fluorobenzene
CID 81265241
2-bromo-1-[chloro-(2-fluoro-5-methylphenyl)methyl]-4-methoxybenzene
CID 55198729
1,3-dichloro-2-[chloro-(2-fluoro-4-methoxyphenyl)methyl]benzene
CID 63434136
2,4,6-tribromo-N-[1-(2-fluoro-4-methoxyphenyl)ethyl]aniline
CID 43773626

Frequently Asked Questions

What is the IUPAC name of 1-bromo-2-[chloro-(2-fluoro-4-methoxyphenyl)methyl]-4-iodobenzene?
The IUPAC name of 1-bromo-2-[chloro-(2-fluoro-4-methoxyphenyl)methyl]-4-iodobenzene (CID 114026269) is 1-bromo-2-[chloro-(2-fluoro-4-methoxyphenyl)methyl]-4-iodobenzene.
What is the SMILES notation for 1-bromo-2-[chloro-(2-fluoro-4-methoxyphenyl)methyl]-4-iodobenzene?
The canonical SMILES for 1-bromo-2-[chloro-(2-fluoro-4-methoxyphenyl)methyl]-4-iodobenzene is COc1ccc(C(Cl)c2cc(I)ccc2Br)c(F)c1.
What is the InChIKey of 1-bromo-2-[chloro-(2-fluoro-4-methoxyphenyl)methyl]-4-iodobenzene?
The InChIKey is MGBRCTUZVLPYLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10BrClFIO/c1-19-9-3-4-10(13(17)7-9)14(16)11-6-8(18)2-5-12(11)15/h2-7,14H,1H3.
What are the key properties of 1-bromo-2-[chloro-(2-fluoro-4-methoxyphenyl)methyl]-4-iodobenzene?
1-bromo-2-[chloro-(2-fluoro-4-methoxyphenyl)methyl]-4-iodobenzene has a molecular weight of 455.49 g/mol, XLogP of 5.53, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-2-[chloro-(2-fluoro-4-methoxyphenyl)methyl]-4-iodobenzene is sourced from PubChem (CID 114026269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).