2-bromo-3-fluoro-4-[2-(3-methoxypropoxy)ethoxy]benzonitrile

C13H15BrFNO3 — CID 107534458

IUPAC2-bromo-3-fluoro-4-[2-(3-methoxypropoxy)ethoxy]benzonitrile
SMILESCOCCCOCCOc1ccc(C#N)c(Br)c1F
InChIInChI=1S/C13H15BrFNO3/c1-17-5-2-6-18-7-8-19-11-4-3-10(9-16)12(14)13(11)15/h3-4H,2,5-8H2,1H3
InChIKeyGRVVNTQHSJJBLS-UHFFFAOYSA-N
MW332.17 g/mol
LogP2.89
Rot. Bonds8

About 2-bromo-3-fluoro-4-[2-(3-methoxypropoxy)ethoxy]benzonitrile

2-bromo-3-fluoro-4-[2-(3-methoxypropoxy)ethoxy]benzonitrile (PubChem CID 107534458) has the molecular formula C13H15BrFNO3 and a molecular weight of 332.17 g/mol. Its IUPAC name is 2-bromo-3-fluoro-4-[2-(3-methoxypropoxy)ethoxy]benzonitrile.

Molecular Properties

Compound Name2-bromo-3-fluoro-4-[2-(3-methoxypropoxy)ethoxy]benzonitrile
PubChem CID107534458
Molecular FormulaC13H15BrFNO3
Molecular Weight332.17 g/mol
Exact Mass331.02
IUPAC Name2-bromo-3-fluoro-4-[2-(3-methoxypropoxy)ethoxy]benzonitrile
SMILESCOCCCOCCOc1ccc(C#N)c(Br)c1F
InChIInChI=1S/C13H15BrFNO3/c1-17-5-2-6-18-7-8-19-11-4-3-10(9-16)12(14)13(11)15/h3-4H,2,5-8H2,1H3
InChIKeyGRVVNTQHSJJBLS-UHFFFAOYSA-N
XLogP2.89
TPSA51.48 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.17
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-bromo-3-fluoro-4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]benzonitrile
CID 107534437
2-bromo-3-fluoro-4-(2-propoxyethoxy)benzonitrile
CID 107534385
5-fluoro-2-[2-(3-methoxypropoxy)ethoxy]benzonitrile
CID 103177563
2,3-difluoro-4-(2-methoxyethoxy)benzonitrile
CID 167407689
2-bromo-3-fluoro-4-[2-(3-methoxypropoxy)ethoxy]benzenecarbothioamide
CID 107535726
2-bromo-4-(2-cyclopropylethoxy)-3-fluorobenzonitrile
CID 106201470
2-bromo-4-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]-3-fluorobenzonitrile
CID 168990714
2-bromo-4-(2,2-difluoroethoxy)-3-fluorobenzonitrile
CID 107534426
2-bromo-3-fluoro-4-[(2R)-2-hydroxypropoxy]benzonitrile
CID 156855931
2-bromo-3-(2-methoxyethoxy)benzonitrile
CID 172915395
2-[2-(3-methoxypropoxy)ethoxy]-6-(trifluoromethyl)pyridine-3-carbonitrile
CID 103177581
4-(bromomethyl)-2-fluoro-1-[2-(3-methoxypropoxy)ethoxy]benzene
CID 107691568

Frequently Asked Questions

What is the IUPAC name of 2-bromo-3-fluoro-4-[2-(3-methoxypropoxy)ethoxy]benzonitrile?
The IUPAC name of 2-bromo-3-fluoro-4-[2-(3-methoxypropoxy)ethoxy]benzonitrile (CID 107534458) is 2-bromo-3-fluoro-4-[2-(3-methoxypropoxy)ethoxy]benzonitrile.
What is the SMILES notation for 2-bromo-3-fluoro-4-[2-(3-methoxypropoxy)ethoxy]benzonitrile?
The canonical SMILES for 2-bromo-3-fluoro-4-[2-(3-methoxypropoxy)ethoxy]benzonitrile is COCCCOCCOc1ccc(C#N)c(Br)c1F.
What is the InChIKey of 2-bromo-3-fluoro-4-[2-(3-methoxypropoxy)ethoxy]benzonitrile?
The InChIKey is GRVVNTQHSJJBLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrFNO3/c1-17-5-2-6-18-7-8-19-11-4-3-10(9-16)12(14)13(11)15/h3-4H,2,5-8H2,1H3.
What are the key properties of 2-bromo-3-fluoro-4-[2-(3-methoxypropoxy)ethoxy]benzonitrile?
2-bromo-3-fluoro-4-[2-(3-methoxypropoxy)ethoxy]benzonitrile has a molecular weight of 332.17 g/mol, XLogP of 2.89, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-3-fluoro-4-[2-(3-methoxypropoxy)ethoxy]benzonitrile is sourced from PubChem (CID 107534458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).