3-[4-(bromomethyl)-2,6-difluorophenoxy]-5-methoxybenzonitrile

C15H10BrF2NO2 — CID 107089455

IUPAC3-[4-(bromomethyl)-2,6-difluorophenoxy]-5-methoxybenzonitrile
SMILESCOc1cc(C#N)cc(Oc2c(F)cc(CBr)cc2F)c1
InChIInChI=1S/C15H10BrF2NO2/c1-20-11-2-10(8-19)3-12(6-11)21-15-13(17)4-9(7-16)5-14(15)18/h2-6H,7H2,1H3
InChIKeyLYSIXRSMAVCXEJ-UHFFFAOYSA-N
MW354.15 g/mol
LogP4.53
Rot. Bonds4

About 3-[4-(bromomethyl)-2,6-difluorophenoxy]-5-methoxybenzonitrile

3-[4-(bromomethyl)-2,6-difluorophenoxy]-5-methoxybenzonitrile (PubChem CID 107089455) has the molecular formula C15H10BrF2NO2 and a molecular weight of 354.15 g/mol. Its IUPAC name is 3-[4-(bromomethyl)-2,6-difluorophenoxy]-5-methoxybenzonitrile.

Molecular Properties

Compound Name3-[4-(bromomethyl)-2,6-difluorophenoxy]-5-methoxybenzonitrile
PubChem CID107089455
Molecular FormulaC15H10BrF2NO2
Molecular Weight354.15 g/mol
Exact Mass352.99
IUPAC Name3-[4-(bromomethyl)-2,6-difluorophenoxy]-5-methoxybenzonitrile
SMILESCOc1cc(C#N)cc(Oc2c(F)cc(CBr)cc2F)c1
InChIInChI=1S/C15H10BrF2NO2/c1-20-11-2-10(8-19)3-12(6-11)21-15-13(17)4-9(7-16)5-14(15)18/h2-6H,7H2,1H3
InChIKeyLYSIXRSMAVCXEJ-UHFFFAOYSA-N
XLogP4.53
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 ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[4-(bromomethyl)-2-fluorophenoxy]-5-methoxybenzonitrile
CID 107089456
4-[4-(bromomethyl)-2,6-difluorophenoxy]-2-fluorobenzonitrile
CID 107088864
5-(chloromethyl)-2-(3,5-dimethoxyphenoxy)-1,3-difluorobenzene
CID 63076728
1-[4-(bromomethyl)-2-fluorophenoxy]-3,5-dimethoxybenzene
CID 107087773
4-(3,5-difluorophenoxy)-3,5-difluorobenzonitrile
CID 81283851
2-(3-cyano-5-methoxyphenoxy)-3-fluorobenzoic acid
CID 103566607
2-(3-bromo-5-fluorophenoxy)-5-(bromomethyl)-1,3-difluorobenzene
CID 107088900
5-(bromomethyl)-2-(3,4-dimethylphenoxy)-1,3-difluorobenzene
CID 107086989
3-(3-amino-5-methoxyphenoxy)-5-methoxybenzonitrile
CID 103566372
3-[(3-cyano-5-methoxyphenoxy)methyl]-5-fluorobenzonitrile
CID 103566793
3-methoxy-5-(2-methylpropoxy)benzonitrile
CID 103566832
3,5-difluoro-4-[4-(2-hydroxyethyl)phenoxy]benzonitrile
CID 107708789

Frequently Asked Questions

What is the IUPAC name of 3-[4-(bromomethyl)-2,6-difluorophenoxy]-5-methoxybenzonitrile?
The IUPAC name of 3-[4-(bromomethyl)-2,6-difluorophenoxy]-5-methoxybenzonitrile (CID 107089455) is 3-[4-(bromomethyl)-2,6-difluorophenoxy]-5-methoxybenzonitrile.
What is the SMILES notation for 3-[4-(bromomethyl)-2,6-difluorophenoxy]-5-methoxybenzonitrile?
The canonical SMILES for 3-[4-(bromomethyl)-2,6-difluorophenoxy]-5-methoxybenzonitrile is COc1cc(C#N)cc(Oc2c(F)cc(CBr)cc2F)c1.
What is the InChIKey of 3-[4-(bromomethyl)-2,6-difluorophenoxy]-5-methoxybenzonitrile?
The InChIKey is LYSIXRSMAVCXEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10BrF2NO2/c1-20-11-2-10(8-19)3-12(6-11)21-15-13(17)4-9(7-16)5-14(15)18/h2-6H,7H2,1H3.
What are the key properties of 3-[4-(bromomethyl)-2,6-difluorophenoxy]-5-methoxybenzonitrile?
3-[4-(bromomethyl)-2,6-difluorophenoxy]-5-methoxybenzonitrile has a molecular weight of 354.15 g/mol, XLogP of 4.53, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(bromomethyl)-2,6-difluorophenoxy]-5-methoxybenzonitrile is sourced from PubChem (CID 107089455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).