1-[bromo-(2-fluoro-4-methoxyphenyl)methyl]-4-chloro-2,5-dimethylbenzene

C16H15BrClFO — CID 102884625

IUPAC1-[bromo-(2-fluoro-4-methoxyphenyl)methyl]-4-chloro-2,5-dimethylbenzene
SMILESCOc1ccc(C(Br)c2cc(C)c(Cl)cc2C)c(F)c1
InChIInChI=1S/C16H15BrClFO/c1-9-7-14(18)10(2)6-13(9)16(17)12-5-4-11(20-3)8-15(12)19/h4-8,16H,1-3H3
InChIKeyWGAYXVHYBMCQDL-UHFFFAOYSA-N
MW357.65 g/mol
LogP5.59
Rot. Bonds3

About 1-[bromo-(2-fluoro-4-methoxyphenyl)methyl]-4-chloro-2,5-dimethylbenzene

1-[bromo-(2-fluoro-4-methoxyphenyl)methyl]-4-chloro-2,5-dimethylbenzene (PubChem CID 102884625) has the molecular formula C16H15BrClFO and a molecular weight of 357.65 g/mol. Its IUPAC name is 1-[bromo-(2-fluoro-4-methoxyphenyl)methyl]-4-chloro-2,5-dimethylbenzene.

Molecular Properties

Compound Name1-[bromo-(2-fluoro-4-methoxyphenyl)methyl]-4-chloro-2,5-dimethylbenzene
PubChem CID102884625
Molecular FormulaC16H15BrClFO
Molecular Weight357.65 g/mol
Exact Mass356.00
IUPAC Name1-[bromo-(2-fluoro-4-methoxyphenyl)methyl]-4-chloro-2,5-dimethylbenzene
SMILESCOc1ccc(C(Br)c2cc(C)c(Cl)cc2C)c(F)c1
InChIInChI=1S/C16H15BrClFO/c1-9-7-14(18)10(2)6-13(9)16(17)12-5-4-11(20-3)8-15(12)19/h4-8,16H,1-3H3
InChIKeyWGAYXVHYBMCQDL-UHFFFAOYSA-N
XLogP5.59
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 ≤ 55.59
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

(4-chloro-2,5-dimethylphenyl)-(2-fluoro-4-methoxyphenyl)methanol
CID 102884370
1-[bromo-(3-chloro-5-methylphenyl)methyl]-2-fluoro-4-methoxybenzene
CID 81324965
1-[bromo-(3-chloro-2-fluorophenyl)methyl]-4-methoxy-2-methylbenzene
CID 81267470
1-[bromo-(2,4-dimethoxyphenyl)methyl]-4-chloro-2,5-difluorobenzene
CID 82771219
5-[bromo-(2-fluoro-4-methoxyphenyl)methyl]-2,3-dimethylthiophene
CID 65238352
1-[bromo-(4-fluoro-3-methylphenyl)methyl]-2-chloro-4-methoxybenzene
CID 63442538
2-[bromo-(2-fluoro-4-methoxyphenyl)methyl]-3,5-dimethylthiophene
CID 102884679
1-bromo-2-[bromo-(2-fluoro-4-methoxyphenyl)methyl]-4-fluorobenzene
CID 63443408
1-[bromo-(4-chloro-2-methoxyphenyl)methyl]-4-methoxy-2-methylbenzene
CID 63438278
1-[bromo-(5-bromo-2-methylphenyl)methyl]-2-chloro-4-methoxybenzene
CID 65311705
1-[bromo-(2-iodophenyl)methyl]-2-fluoro-4-methoxybenzene
CID 63443159
1-[bromo-(2,5-dimethylphenyl)methyl]-2-chloro-4-methoxybenzene
CID 63443615

Frequently Asked Questions

What is the IUPAC name of 1-[bromo-(2-fluoro-4-methoxyphenyl)methyl]-4-chloro-2,5-dimethylbenzene?
The IUPAC name of 1-[bromo-(2-fluoro-4-methoxyphenyl)methyl]-4-chloro-2,5-dimethylbenzene (CID 102884625) is 1-[bromo-(2-fluoro-4-methoxyphenyl)methyl]-4-chloro-2,5-dimethylbenzene.
What is the SMILES notation for 1-[bromo-(2-fluoro-4-methoxyphenyl)methyl]-4-chloro-2,5-dimethylbenzene?
The canonical SMILES for 1-[bromo-(2-fluoro-4-methoxyphenyl)methyl]-4-chloro-2,5-dimethylbenzene is COc1ccc(C(Br)c2cc(C)c(Cl)cc2C)c(F)c1.
What is the InChIKey of 1-[bromo-(2-fluoro-4-methoxyphenyl)methyl]-4-chloro-2,5-dimethylbenzene?
The InChIKey is WGAYXVHYBMCQDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15BrClFO/c1-9-7-14(18)10(2)6-13(9)16(17)12-5-4-11(20-3)8-15(12)19/h4-8,16H,1-3H3.
What are the key properties of 1-[bromo-(2-fluoro-4-methoxyphenyl)methyl]-4-chloro-2,5-dimethylbenzene?
1-[bromo-(2-fluoro-4-methoxyphenyl)methyl]-4-chloro-2,5-dimethylbenzene has a molecular weight of 357.65 g/mol, XLogP of 5.59, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[bromo-(2-fluoro-4-methoxyphenyl)methyl]-4-chloro-2,5-dimethylbenzene is sourced from PubChem (CID 102884625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).