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

C14H17BrFNO4 — CID 107534437

IUPAC2-bromo-3-fluoro-4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]benzonitrile
SMILESCOCCOCCOCCOc1ccc(C#N)c(Br)c1F
InChIInChI=1S/C14H17BrFNO4/c1-18-4-5-19-6-7-20-8-9-21-12-3-2-11(10-17)13(15)14(12)16/h2-3H,4-9H2,1H3
InChIKeyOJYZDIRAEUGJBM-UHFFFAOYSA-N
MW362.20 g/mol
LogP2.52
Rot. Bonds10

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

2-bromo-3-fluoro-4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]benzonitrile (PubChem CID 107534437) has the molecular formula C14H17BrFNO4 and a molecular weight of 362.20 g/mol. Its IUPAC name is 2-bromo-3-fluoro-4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]benzonitrile.

Molecular Properties

Compound Name2-bromo-3-fluoro-4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]benzonitrile
PubChem CID107534437
Molecular FormulaC14H17BrFNO4
Molecular Weight362.20 g/mol
Exact Mass361.03
IUPAC Name2-bromo-3-fluoro-4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]benzonitrile
SMILESCOCCOCCOCCOc1ccc(C#N)c(Br)c1F
InChIInChI=1S/C14H17BrFNO4/c1-18-4-5-19-6-7-20-8-9-21-12-3-2-11(10-17)13(15)14(12)16/h2-3H,4-9H2,1H3
InChIKeyOJYZDIRAEUGJBM-UHFFFAOYSA-N
XLogP2.52
TPSA60.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.20
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-(3-methoxypropoxy)ethoxy]benzonitrile
CID 107534458
2-bromo-3-fluoro-4-(2-propoxyethoxy)benzonitrile
CID 107534385
2,3-difluoro-4-(2-methoxyethoxy)benzonitrile
CID 167407689
2-bromo-4-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]-3-fluorobenzonitrile
CID 168990714
2-bromo-4-(2-cyclopropylethoxy)-3-fluorobenzonitrile
CID 106201470
2-bromo-3-(2-methoxyethoxy)benzonitrile
CID 172915395
5-fluoro-2-[2-(3-methoxypropoxy)ethoxy]benzonitrile
CID 103177563
2-bromo-4-(2,2-difluoroethoxy)-3-fluorobenzonitrile
CID 107534426
2-bromo-3-fluoro-4-[(2R)-2-hydroxypropoxy]benzonitrile
CID 156855931
3-bromo-4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]benzonitrile
CID 104561498
methyl 3-cyano-4-(2-methoxyethoxy)benzoate
CID 163228135
5-fluoro-2-(2-propoxyethoxy)benzonitrile
CID 63684547

Frequently Asked Questions

What is the IUPAC name of 2-bromo-3-fluoro-4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]benzonitrile?
The IUPAC name of 2-bromo-3-fluoro-4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]benzonitrile (CID 107534437) is 2-bromo-3-fluoro-4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]benzonitrile.
What is the SMILES notation for 2-bromo-3-fluoro-4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]benzonitrile?
The canonical SMILES for 2-bromo-3-fluoro-4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]benzonitrile is COCCOCCOCCOc1ccc(C#N)c(Br)c1F.
What is the InChIKey of 2-bromo-3-fluoro-4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]benzonitrile?
The InChIKey is OJYZDIRAEUGJBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrFNO4/c1-18-4-5-19-6-7-20-8-9-21-12-3-2-11(10-17)13(15)14(12)16/h2-3H,4-9H2,1H3.
What are the key properties of 2-bromo-3-fluoro-4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]benzonitrile?
2-bromo-3-fluoro-4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]benzonitrile has a molecular weight of 362.20 g/mol, XLogP of 2.52, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-3-fluoro-4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]benzonitrile is sourced from PubChem (CID 107534437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).