2-[bromo-(2-fluoro-3-methylphenyl)methyl]-1,3-difluoro-5-methoxybenzene

C15H12BrF3O — CID 81476978

IUPAC2-[bromo-(2-fluoro-3-methylphenyl)methyl]-1,3-difluoro-5-methoxybenzene
SMILESCOc1cc(F)c(C(Br)c2cccc(C)c2F)c(F)c1
InChIInChI=1S/C15H12BrF3O/c1-8-4-3-5-10(15(8)19)14(16)13-11(17)6-9(20-2)7-12(13)18/h3-7,14H,1-2H3
InChIKeyMEGGYTPSZGFPNJ-UHFFFAOYSA-N
MW345.16 g/mol
LogP4.91
Rot. Bonds3

About 2-[bromo-(2-fluoro-3-methylphenyl)methyl]-1,3-difluoro-5-methoxybenzene

2-[bromo-(2-fluoro-3-methylphenyl)methyl]-1,3-difluoro-5-methoxybenzene (PubChem CID 81476978) has the molecular formula C15H12BrF3O and a molecular weight of 345.16 g/mol. Its IUPAC name is 2-[bromo-(2-fluoro-3-methylphenyl)methyl]-1,3-difluoro-5-methoxybenzene.

Molecular Properties

Compound Name2-[bromo-(2-fluoro-3-methylphenyl)methyl]-1,3-difluoro-5-methoxybenzene
PubChem CID81476978
Molecular FormulaC15H12BrF3O
Molecular Weight345.16 g/mol
Exact Mass344.00
IUPAC Name2-[bromo-(2-fluoro-3-methylphenyl)methyl]-1,3-difluoro-5-methoxybenzene
SMILESCOc1cc(F)c(C(Br)c2cccc(C)c2F)c(F)c1
InChIInChI=1S/C15H12BrF3O/c1-8-4-3-5-10(15(8)19)14(16)13-11(17)6-9(20-2)7-12(13)18/h3-7,14H,1-2H3
InChIKeyMEGGYTPSZGFPNJ-UHFFFAOYSA-N
XLogP4.91
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.16
LogP ≤ 54.91
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

2-[bromo-(2-iodophenyl)methyl]-1,3-difluoro-5-methoxybenzene
CID 63434807
(2,6-difluoro-4-methoxyphenyl)-(2,3-dimethylphenyl)methanol
CID 61099270
2-[bromo-(2-ethoxyphenyl)methyl]-1,3-difluoro-5-methoxybenzene
CID 63434940
2-[bromo-(5-chloro-2-methoxyphenyl)methyl]-1,3-difluoro-5-methoxybenzene
CID 63435329
2-[bromo-(3-fluorophenyl)methyl]-1,3-difluoro-5-methoxybenzene
CID 63435031
2-[bromo-(2-methylphenyl)methyl]-1,3,5-trimethoxybenzene
CID 61096492
2-[bromo-(2-iodo-3-methylphenyl)methyl]-1,3,5-trifluorobenzene
CID 114029491
2-[1-bromo-2-(2-methylphenyl)ethyl]-1,3-difluoro-5-methoxybenzene
CID 63435375
2-[bromo-(3,4-difluorophenyl)methyl]-1,3-difluoro-5-methoxybenzene
CID 63435376
1-[bromo-(2-fluoro-3-methylphenyl)methyl]-2-chloro-4,5-difluorobenzene
CID 107477536
1-[bromo-(3-chloro-2-fluorophenyl)methyl]-4-methoxy-2-methylbenzene
CID 81267470
1-bromo-2-[bromo-(4-methoxy-2-methylphenyl)methyl]-3-fluorobenzene
CID 114560622

Frequently Asked Questions

What is the IUPAC name of 2-[bromo-(2-fluoro-3-methylphenyl)methyl]-1,3-difluoro-5-methoxybenzene?
The IUPAC name of 2-[bromo-(2-fluoro-3-methylphenyl)methyl]-1,3-difluoro-5-methoxybenzene (CID 81476978) is 2-[bromo-(2-fluoro-3-methylphenyl)methyl]-1,3-difluoro-5-methoxybenzene.
What is the SMILES notation for 2-[bromo-(2-fluoro-3-methylphenyl)methyl]-1,3-difluoro-5-methoxybenzene?
The canonical SMILES for 2-[bromo-(2-fluoro-3-methylphenyl)methyl]-1,3-difluoro-5-methoxybenzene is COc1cc(F)c(C(Br)c2cccc(C)c2F)c(F)c1.
What is the InChIKey of 2-[bromo-(2-fluoro-3-methylphenyl)methyl]-1,3-difluoro-5-methoxybenzene?
The InChIKey is MEGGYTPSZGFPNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12BrF3O/c1-8-4-3-5-10(15(8)19)14(16)13-11(17)6-9(20-2)7-12(13)18/h3-7,14H,1-2H3.
What are the key properties of 2-[bromo-(2-fluoro-3-methylphenyl)methyl]-1,3-difluoro-5-methoxybenzene?
2-[bromo-(2-fluoro-3-methylphenyl)methyl]-1,3-difluoro-5-methoxybenzene has a molecular weight of 345.16 g/mol, XLogP of 4.91, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[bromo-(2-fluoro-3-methylphenyl)methyl]-1,3-difluoro-5-methoxybenzene is sourced from PubChem (CID 81476978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).