2-bromo-1-[chloro-(2-fluoro-5-methylphenyl)methyl]-4-methoxybenzene

C15H13BrClFO — CID 55198729

IUPAC2-bromo-1-[chloro-(2-fluoro-5-methylphenyl)methyl]-4-methoxybenzene
SMILESCOc1ccc(C(Cl)c2cc(C)ccc2F)c(Br)c1
InChIInChI=1S/C15H13BrClFO/c1-9-3-6-14(18)12(7-9)15(17)11-5-4-10(19-2)8-13(11)16/h3-8,15H,1-2H3
InChIKeyXFLNYRMAIYEKPR-UHFFFAOYSA-N
MW343.62 g/mol
LogP5.23
Rot. Bonds3

About 2-bromo-1-[chloro-(2-fluoro-5-methylphenyl)methyl]-4-methoxybenzene

2-bromo-1-[chloro-(2-fluoro-5-methylphenyl)methyl]-4-methoxybenzene (PubChem CID 55198729) has the molecular formula C15H13BrClFO and a molecular weight of 343.62 g/mol. Its IUPAC name is 2-bromo-1-[chloro-(2-fluoro-5-methylphenyl)methyl]-4-methoxybenzene.

Molecular Properties

Compound Name2-bromo-1-[chloro-(2-fluoro-5-methylphenyl)methyl]-4-methoxybenzene
PubChem CID55198729
Molecular FormulaC15H13BrClFO
Molecular Weight343.62 g/mol
Exact Mass341.98
IUPAC Name2-bromo-1-[chloro-(2-fluoro-5-methylphenyl)methyl]-4-methoxybenzene
SMILESCOc1ccc(C(Cl)c2cc(C)ccc2F)c(Br)c1
InChIInChI=1S/C15H13BrClFO/c1-9-3-6-14(18)12(7-9)15(17)11-5-4-10(19-2)8-13(11)16/h3-8,15H,1-2H3
InChIKeyXFLNYRMAIYEKPR-UHFFFAOYSA-N
XLogP5.23
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500343.62
LogP ≤ 55.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-[chloro-(2-fluoro-5-methylphenyl)methyl]-2,4-dimethoxybenzene
CID 62511020
1-[chloro-(2,5-dimethylphenyl)methyl]-2-fluoro-4-methoxybenzene
CID 55197963
N-[(2-bromo-4-methoxyphenyl)-(2-fluoro-5-methylphenyl)methyl]ethanamine
CID 62514992
1-[chloro-(2-ethoxy-5-methylphenyl)methyl]-2-fluoro-4-methoxybenzene
CID 102884602
1-[(2-bromo-4-chlorophenyl)-chloromethyl]-2,4-dimethoxybenzene
CID 107991463
1-[(2-bromo-4-methoxyphenyl)-chloromethyl]-3-chloro-5-methylbenzene
CID 81324400
1-bromo-4-[(2-bromo-4-methylphenyl)-chloromethyl]-2-chloro-5-fluorobenzene
CID 105399598
(2-fluoro-5-methylphenyl)-(4-methoxy-2-methylphenyl)methanamine
CID 62514630
1-[(2-bromo-4-chlorophenyl)-chloromethyl]-2,4-dimethylbenzene
CID 114024870
2-bromo-1-[(5-bromo-2-chlorophenyl)-chloromethyl]-4-methoxybenzene
CID 55197776
2-bromo-4-[chloro-(2-fluoro-5-methylphenyl)methyl]-1-ethoxybenzene
CID 104661476
(2-bromo-4-methoxyphenyl)-(4-chloro-2-fluorophenyl)methanamine
CID 60786954

Frequently Asked Questions

What is the IUPAC name of 2-bromo-1-[chloro-(2-fluoro-5-methylphenyl)methyl]-4-methoxybenzene?
The IUPAC name of 2-bromo-1-[chloro-(2-fluoro-5-methylphenyl)methyl]-4-methoxybenzene (CID 55198729) is 2-bromo-1-[chloro-(2-fluoro-5-methylphenyl)methyl]-4-methoxybenzene.
What is the SMILES notation for 2-bromo-1-[chloro-(2-fluoro-5-methylphenyl)methyl]-4-methoxybenzene?
The canonical SMILES for 2-bromo-1-[chloro-(2-fluoro-5-methylphenyl)methyl]-4-methoxybenzene is COc1ccc(C(Cl)c2cc(C)ccc2F)c(Br)c1.
What is the InChIKey of 2-bromo-1-[chloro-(2-fluoro-5-methylphenyl)methyl]-4-methoxybenzene?
The InChIKey is XFLNYRMAIYEKPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13BrClFO/c1-9-3-6-14(18)12(7-9)15(17)11-5-4-10(19-2)8-13(11)16/h3-8,15H,1-2H3.
What are the key properties of 2-bromo-1-[chloro-(2-fluoro-5-methylphenyl)methyl]-4-methoxybenzene?
2-bromo-1-[chloro-(2-fluoro-5-methylphenyl)methyl]-4-methoxybenzene has a molecular weight of 343.62 g/mol, XLogP of 5.23, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1-[chloro-(2-fluoro-5-methylphenyl)methyl]-4-methoxybenzene is sourced from PubChem (CID 55198729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).