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

C14H10BrF3O — CID 63435031

IUPAC2-[bromo-(3-fluorophenyl)methyl]-1,3-difluoro-5-methoxybenzene
SMILESCOc1cc(F)c(C(Br)c2cccc(F)c2)c(F)c1
InChIInChI=1S/C14H10BrF3O/c1-19-10-6-11(17)13(12(18)7-10)14(15)8-3-2-4-9(16)5-8/h2-7,14H,1H3
InChIKeyQXLSMRHTTSCHIF-UHFFFAOYSA-N
MW331.13 g/mol
LogP4.60
Rot. Bonds3

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

2-[bromo-(3-fluorophenyl)methyl]-1,3-difluoro-5-methoxybenzene (PubChem CID 63435031) has the molecular formula C14H10BrF3O and a molecular weight of 331.13 g/mol. Its IUPAC name is 2-[bromo-(3-fluorophenyl)methyl]-1,3-difluoro-5-methoxybenzene.

Molecular Properties

Compound Name2-[bromo-(3-fluorophenyl)methyl]-1,3-difluoro-5-methoxybenzene
PubChem CID63435031
Molecular FormulaC14H10BrF3O
Molecular Weight331.13 g/mol
Exact Mass329.99
IUPAC Name2-[bromo-(3-fluorophenyl)methyl]-1,3-difluoro-5-methoxybenzene
SMILESCOc1cc(F)c(C(Br)c2cccc(F)c2)c(F)c1
InChIInChI=1S/C14H10BrF3O/c1-19-10-6-11(17)13(12(18)7-10)14(15)8-3-2-4-9(16)5-8/h2-7,14H,1H3
InChIKeyQXLSMRHTTSCHIF-UHFFFAOYSA-N
XLogP4.60
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.13
LogP ≤ 54.60
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-(3,4-difluorophenyl)methyl]-1,3-difluoro-5-methoxybenzene
CID 63435376
2-[bromo-(3-bromo-4-fluorophenyl)methyl]-1,3-difluoro-5-methoxybenzene
CID 107957789
2-[bromo-(2-fluoro-3-methylphenyl)methyl]-1,3-difluoro-5-methoxybenzene
CID 81476978
2-[bromo-(2-iodophenyl)methyl]-1,3-difluoro-5-methoxybenzene
CID 63434807
2-[bromo-(3-bromophenyl)methyl]-1,3,5-trimethoxybenzene
CID 63438924
1-bromo-2-[bromo-(3-fluorophenyl)methyl]-4,5-dimethoxybenzene
CID 63440568
2-[chloro(phenyl)methyl]-1,3-difluoro-5-methoxybenzene
CID 61082122
2-[1-chloro-2-(3-fluorophenyl)ethyl]-1,3-difluoro-5-methoxybenzene
CID 63427344
(S)-(3-fluorophenyl)-(4-methoxyphenyl)methanol
CID 7154378
2-[bromo-(2-ethoxyphenyl)methyl]-1,3-difluoro-5-methoxybenzene
CID 63434940
2-[bromo(phenyl)methyl]-1,3,5-trimethoxybenzene
CID 61095892
2-[bromo-(5-chloro-2-methoxyphenyl)methyl]-1,3-difluoro-5-methoxybenzene
CID 63435329

Frequently Asked Questions

What is the IUPAC name of 2-[bromo-(3-fluorophenyl)methyl]-1,3-difluoro-5-methoxybenzene?
The IUPAC name of 2-[bromo-(3-fluorophenyl)methyl]-1,3-difluoro-5-methoxybenzene (CID 63435031) is 2-[bromo-(3-fluorophenyl)methyl]-1,3-difluoro-5-methoxybenzene.
What is the SMILES notation for 2-[bromo-(3-fluorophenyl)methyl]-1,3-difluoro-5-methoxybenzene?
The canonical SMILES for 2-[bromo-(3-fluorophenyl)methyl]-1,3-difluoro-5-methoxybenzene is COc1cc(F)c(C(Br)c2cccc(F)c2)c(F)c1.
What is the InChIKey of 2-[bromo-(3-fluorophenyl)methyl]-1,3-difluoro-5-methoxybenzene?
The InChIKey is QXLSMRHTTSCHIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10BrF3O/c1-19-10-6-11(17)13(12(18)7-10)14(15)8-3-2-4-9(16)5-8/h2-7,14H,1H3.
What are the key properties of 2-[bromo-(3-fluorophenyl)methyl]-1,3-difluoro-5-methoxybenzene?
2-[bromo-(3-fluorophenyl)methyl]-1,3-difluoro-5-methoxybenzene has a molecular weight of 331.13 g/mol, XLogP of 4.60, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[bromo-(3-fluorophenyl)methyl]-1,3-difluoro-5-methoxybenzene is sourced from PubChem (CID 63435031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).