1-[bromo-(3-chloro-2-fluorophenyl)methyl]-4-methoxy-2-methylbenzene

C15H13BrClFO — CID 81267470

IUPAC1-[bromo-(3-chloro-2-fluorophenyl)methyl]-4-methoxy-2-methylbenzene
SMILESCOc1ccc(C(Br)c2cccc(Cl)c2F)c(C)c1
InChIInChI=1S/C15H13BrClFO/c1-9-8-10(19-2)6-7-11(9)14(16)12-4-3-5-13(17)15(12)18/h3-8,14H,1-2H3
InChIKeyHHDXWTDNIMRHEQ-UHFFFAOYSA-N
MW343.62 g/mol
LogP5.28
Rot. Bonds3

About 1-[bromo-(3-chloro-2-fluorophenyl)methyl]-4-methoxy-2-methylbenzene

1-[bromo-(3-chloro-2-fluorophenyl)methyl]-4-methoxy-2-methylbenzene (PubChem CID 81267470) has the molecular formula C15H13BrClFO and a molecular weight of 343.62 g/mol. Its IUPAC name is 1-[bromo-(3-chloro-2-fluorophenyl)methyl]-4-methoxy-2-methylbenzene.

Molecular Properties

Compound Name1-[bromo-(3-chloro-2-fluorophenyl)methyl]-4-methoxy-2-methylbenzene
PubChem CID81267470
Molecular FormulaC15H13BrClFO
Molecular Weight343.62 g/mol
Exact Mass341.98
IUPAC Name1-[bromo-(3-chloro-2-fluorophenyl)methyl]-4-methoxy-2-methylbenzene
SMILESCOc1ccc(C(Br)c2cccc(Cl)c2F)c(C)c1
InChIInChI=1S/C15H13BrClFO/c1-9-8-10(19-2)6-7-11(9)14(16)12-4-3-5-13(17)15(12)18/h3-8,14H,1-2H3
InChIKeyHHDXWTDNIMRHEQ-UHFFFAOYSA-N
XLogP5.28
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 ≤ 55.28
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-3-[chloro-(2-fluoro-4-methoxyphenyl)methyl]-2-fluorobenzene
CID 81265241
1-[bromo-(2-fluoro-4-methoxyphenyl)methyl]-4-chloro-2,5-dimethylbenzene
CID 102884625
1-[bromo-(4-chloro-2-methoxyphenyl)methyl]-4-methoxy-2-methylbenzene
CID 63438278
1-[bromo-(3,4-dichlorophenyl)methyl]-4-methoxy-2-methylbenzene
CID 63438789
1-bromo-2-[bromo-(4-methoxy-2-methylphenyl)methyl]-3-fluorobenzene
CID 114560622
1-[bromo-(3,5-dichlorophenyl)methyl]-4-methoxy-2-methylbenzene
CID 63438831
1-[bromo-(2-methoxy-5-methylphenyl)methyl]-4-methoxy-2-methylbenzene
CID 63438493
1-[bromo-(3-methylphenyl)methyl]-4-methoxy-2-methylbenzene
CID 63438702
(3-chloro-2-fluorophenyl)-(4-methoxy-3,5-dimethylphenyl)methanol
CID 83068636
2,4-dibromo-1-[bromo-(4-methoxy-2-methylphenyl)methyl]benzene
CID 107958215
1-[bromo-(3-chloro-2-fluorophenyl)methyl]-2,4-difluorobenzene
CID 81262674
2-[bromo-(2-fluoro-3-methylphenyl)methyl]-1,3-difluoro-5-methoxybenzene
CID 81476978

Frequently Asked Questions

What is the IUPAC name of 1-[bromo-(3-chloro-2-fluorophenyl)methyl]-4-methoxy-2-methylbenzene?
The IUPAC name of 1-[bromo-(3-chloro-2-fluorophenyl)methyl]-4-methoxy-2-methylbenzene (CID 81267470) is 1-[bromo-(3-chloro-2-fluorophenyl)methyl]-4-methoxy-2-methylbenzene.
What is the SMILES notation for 1-[bromo-(3-chloro-2-fluorophenyl)methyl]-4-methoxy-2-methylbenzene?
The canonical SMILES for 1-[bromo-(3-chloro-2-fluorophenyl)methyl]-4-methoxy-2-methylbenzene is COc1ccc(C(Br)c2cccc(Cl)c2F)c(C)c1.
What is the InChIKey of 1-[bromo-(3-chloro-2-fluorophenyl)methyl]-4-methoxy-2-methylbenzene?
The InChIKey is HHDXWTDNIMRHEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13BrClFO/c1-9-8-10(19-2)6-7-11(9)14(16)12-4-3-5-13(17)15(12)18/h3-8,14H,1-2H3.
What are the key properties of 1-[bromo-(3-chloro-2-fluorophenyl)methyl]-4-methoxy-2-methylbenzene?
1-[bromo-(3-chloro-2-fluorophenyl)methyl]-4-methoxy-2-methylbenzene has a molecular weight of 343.62 g/mol, XLogP of 5.28, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[bromo-(3-chloro-2-fluorophenyl)methyl]-4-methoxy-2-methylbenzene is sourced from PubChem (CID 81267470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).