1-bromo-5-[chloro-(2,3-dimethylphenyl)methyl]-2-fluoro-4-methoxybenzene

C16H15BrClFO — CID 103396266

IUPAC1-bromo-5-[chloro-(2,3-dimethylphenyl)methyl]-2-fluoro-4-methoxybenzene
SMILESCOc1cc(F)c(Br)cc1C(Cl)c1cccc(C)c1C
InChIInChI=1S/C16H15BrClFO/c1-9-5-4-6-11(10(9)2)16(18)12-7-13(17)14(19)8-15(12)20-3/h4-8,16H,1-3H3
InChIKeyNGYJJRXQSPNYHL-UHFFFAOYSA-N
MW357.65 g/mol
LogP5.54
Rot. Bonds3

About 1-bromo-5-[chloro-(2,3-dimethylphenyl)methyl]-2-fluoro-4-methoxybenzene

1-bromo-5-[chloro-(2,3-dimethylphenyl)methyl]-2-fluoro-4-methoxybenzene (PubChem CID 103396266) has the molecular formula C16H15BrClFO and a molecular weight of 357.65 g/mol. Its IUPAC name is 1-bromo-5-[chloro-(2,3-dimethylphenyl)methyl]-2-fluoro-4-methoxybenzene.

Molecular Properties

Compound Name1-bromo-5-[chloro-(2,3-dimethylphenyl)methyl]-2-fluoro-4-methoxybenzene
PubChem CID103396266
Molecular FormulaC16H15BrClFO
Molecular Weight357.65 g/mol
Exact Mass356.00
IUPAC Name1-bromo-5-[chloro-(2,3-dimethylphenyl)methyl]-2-fluoro-4-methoxybenzene
SMILESCOc1cc(F)c(Br)cc1C(Cl)c1cccc(C)c1C
InChIInChI=1S/C16H15BrClFO/c1-9-5-4-6-11(10(9)2)16(18)12-7-13(17)14(19)8-15(12)20-3/h4-8,16H,1-3H3
InChIKeyNGYJJRXQSPNYHL-UHFFFAOYSA-N
XLogP5.54
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500357.65
LogP ≤ 55.54
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-bromo-5-[(2-bromo-6-fluorophenyl)-chloromethyl]-2-fluoro-4-methoxybenzene
CID 103396331
1-bromo-5-[(2-bromo-5-fluorophenyl)-chloromethyl]-2-fluoro-4-methoxybenzene
CID 103396203
(5-bromo-4-fluoro-2-methoxyphenyl)-(2-bromo-3-methylphenyl)methanol
CID 107983417
1-[chloro-(2,3-dimethylphenyl)methyl]-4,5-dimethoxy-2-methylbenzene
CID 63435134
1-bromo-5-[chloro-(2,4,6-trifluorophenyl)methyl]-2-fluoro-4-methoxybenzene
CID 103396173
1-bromo-5-[(2-bromophenyl)-chloromethyl]-4-methoxy-2-methylbenzene
CID 65432019
1-bromo-2-[chloro-(2-fluoro-3-methylphenyl)methyl]-4,5-dimethoxybenzene
CID 81481122
1-bromo-5-[bromo-(2,3-dichlorophenyl)methyl]-2-fluoro-4-methoxybenzene
CID 103396411
1-(5-bromo-4-fluoro-2-methoxyphenyl)-N-methyl-1-(2-methylphenyl)methanamine
CID 103394619
3-[(5-bromo-4-fluoro-2-methoxyphenyl)-chloromethyl]-1-benzothiophene
CID 103396201
1-bromo-5-[(3-bromo-4-fluorophenyl)-chloromethyl]-4-methoxy-2-methylbenzene
CID 107958956
1-[chloro-(3-chloro-2-methylphenyl)methyl]-2-fluoro-4,5-dimethoxybenzene
CID 107099241

Frequently Asked Questions

What is the IUPAC name of 1-bromo-5-[chloro-(2,3-dimethylphenyl)methyl]-2-fluoro-4-methoxybenzene?
The IUPAC name of 1-bromo-5-[chloro-(2,3-dimethylphenyl)methyl]-2-fluoro-4-methoxybenzene (CID 103396266) is 1-bromo-5-[chloro-(2,3-dimethylphenyl)methyl]-2-fluoro-4-methoxybenzene.
What is the SMILES notation for 1-bromo-5-[chloro-(2,3-dimethylphenyl)methyl]-2-fluoro-4-methoxybenzene?
The canonical SMILES for 1-bromo-5-[chloro-(2,3-dimethylphenyl)methyl]-2-fluoro-4-methoxybenzene is COc1cc(F)c(Br)cc1C(Cl)c1cccc(C)c1C.
What is the InChIKey of 1-bromo-5-[chloro-(2,3-dimethylphenyl)methyl]-2-fluoro-4-methoxybenzene?
The InChIKey is NGYJJRXQSPNYHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15BrClFO/c1-9-5-4-6-11(10(9)2)16(18)12-7-13(17)14(19)8-15(12)20-3/h4-8,16H,1-3H3.
What are the key properties of 1-bromo-5-[chloro-(2,3-dimethylphenyl)methyl]-2-fluoro-4-methoxybenzene?
1-bromo-5-[chloro-(2,3-dimethylphenyl)methyl]-2-fluoro-4-methoxybenzene has a molecular weight of 357.65 g/mol, XLogP of 5.54, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-5-[chloro-(2,3-dimethylphenyl)methyl]-2-fluoro-4-methoxybenzene is sourced from PubChem (CID 103396266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).