3-[(5-bromo-2,3-difluorophenoxy)methyl]-4-methoxybenzonitrile

C15H10BrF2NO2 — CID 107098307

IUPAC3-[(5-bromo-2,3-difluorophenoxy)methyl]-4-methoxybenzonitrile
SMILESCOc1ccc(C#N)cc1COc1cc(Br)cc(F)c1F
InChIInChI=1S/C15H10BrF2NO2/c1-20-13-3-2-9(7-19)4-10(13)8-21-14-6-11(16)5-12(17)15(14)18/h2-6H,8H2,1H3
InChIKeyLLGXTYBBIJLTNF-UHFFFAOYSA-N
MW354.15 g/mol
LogP4.19
Rot. Bonds4

About 3-[(5-bromo-2,3-difluorophenoxy)methyl]-4-methoxybenzonitrile

3-[(5-bromo-2,3-difluorophenoxy)methyl]-4-methoxybenzonitrile (PubChem CID 107098307) has the molecular formula C15H10BrF2NO2 and a molecular weight of 354.15 g/mol. Its IUPAC name is 3-[(5-bromo-2,3-difluorophenoxy)methyl]-4-methoxybenzonitrile.

Molecular Properties

Compound Name3-[(5-bromo-2,3-difluorophenoxy)methyl]-4-methoxybenzonitrile
PubChem CID107098307
Molecular FormulaC15H10BrF2NO2
Molecular Weight354.15 g/mol
Exact Mass352.99
IUPAC Name3-[(5-bromo-2,3-difluorophenoxy)methyl]-4-methoxybenzonitrile
SMILESCOc1ccc(C#N)cc1COc1cc(Br)cc(F)c1F
InChIInChI=1S/C15H10BrF2NO2/c1-20-13-3-2-9(7-19)4-10(13)8-21-14-6-11(16)5-12(17)15(14)18/h2-6H,8H2,1H3
InChIKeyLLGXTYBBIJLTNF-UHFFFAOYSA-N
XLogP4.19
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.15
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

3-[(5-bromo-2-methylphenoxy)methyl]-4-methoxybenzonitrile
CID 107283826
3-[(4-amino-2-fluoro-5-methylphenoxy)methyl]-4-methoxybenzonitrile
CID 114415764
4-(5-bromo-2,3-difluorophenoxy)-3-fluorobenzonitrile
CID 107098253
5-bromo-1-[(3,4-dimethoxyphenyl)methoxy]-2,3-difluorobenzene
CID 107098957
4-[(4-bromo-2-fluorophenoxy)methyl]-3-fluorobenzonitrile
CID 28880519
4-[(2,3-difluorophenyl)methoxy]-3-methoxybenzonitrile
CID 43231298
3-[(6-bromo-3-pyridinyl)oxymethyl]-4-methoxybenzonitrile
CID 103893874
3-[[4-bromo-2-(bromomethyl)phenoxy]methyl]-4-fluorobenzonitrile
CID 43324600
3-[(2-fluoro-6-formylphenoxy)methyl]-4-methoxybenzonitrile
CID 115955743
3-[(5-bromo-2-methoxyphenyl)methoxy]-1,2,4,5-tetrafluorobenzene
CID 103289758
3-[[2-[(1R)-1-aminoethyl]-4-bromophenoxy]methyl]-4-fluorobenzonitrile
CID 63367878
5-bromo-1-[(2,5-dimethylphenyl)methoxy]-2,3-difluorobenzene
CID 107098576

Frequently Asked Questions

What is the IUPAC name of 3-[(5-bromo-2,3-difluorophenoxy)methyl]-4-methoxybenzonitrile?
The IUPAC name of 3-[(5-bromo-2,3-difluorophenoxy)methyl]-4-methoxybenzonitrile (CID 107098307) is 3-[(5-bromo-2,3-difluorophenoxy)methyl]-4-methoxybenzonitrile.
What is the SMILES notation for 3-[(5-bromo-2,3-difluorophenoxy)methyl]-4-methoxybenzonitrile?
The canonical SMILES for 3-[(5-bromo-2,3-difluorophenoxy)methyl]-4-methoxybenzonitrile is COc1ccc(C#N)cc1COc1cc(Br)cc(F)c1F.
What is the InChIKey of 3-[(5-bromo-2,3-difluorophenoxy)methyl]-4-methoxybenzonitrile?
The InChIKey is LLGXTYBBIJLTNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10BrF2NO2/c1-20-13-3-2-9(7-19)4-10(13)8-21-14-6-11(16)5-12(17)15(14)18/h2-6H,8H2,1H3.
What are the key properties of 3-[(5-bromo-2,3-difluorophenoxy)methyl]-4-methoxybenzonitrile?
3-[(5-bromo-2,3-difluorophenoxy)methyl]-4-methoxybenzonitrile has a molecular weight of 354.15 g/mol, XLogP of 4.19, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-bromo-2,3-difluorophenoxy)methyl]-4-methoxybenzonitrile is sourced from PubChem (CID 107098307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).