2-bromo-3-fluoro-4-(2-propoxyethoxy)benzonitrile

C12H13BrFNO2 — CID 107534385

IUPAC2-bromo-3-fluoro-4-(2-propoxyethoxy)benzonitrile
SMILESCCCOCCOc1ccc(C#N)c(Br)c1F
InChIInChI=1S/C12H13BrFNO2/c1-2-5-16-6-7-17-10-4-3-9(8-15)11(13)12(10)14/h3-4H,2,5-7H2,1H3
InChIKeyBPSLXADAOBJGJK-UHFFFAOYSA-N
MW302.14 g/mol
LogP3.27
Rot. Bonds6

About 2-bromo-3-fluoro-4-(2-propoxyethoxy)benzonitrile

2-bromo-3-fluoro-4-(2-propoxyethoxy)benzonitrile (PubChem CID 107534385) has the molecular formula C12H13BrFNO2 and a molecular weight of 302.14 g/mol. Its IUPAC name is 2-bromo-3-fluoro-4-(2-propoxyethoxy)benzonitrile.

Molecular Properties

Compound Name2-bromo-3-fluoro-4-(2-propoxyethoxy)benzonitrile
PubChem CID107534385
Molecular FormulaC12H13BrFNO2
Molecular Weight302.14 g/mol
Exact Mass301.01
IUPAC Name2-bromo-3-fluoro-4-(2-propoxyethoxy)benzonitrile
SMILESCCCOCCOc1ccc(C#N)c(Br)c1F
InChIInChI=1S/C12H13BrFNO2/c1-2-5-16-6-7-17-10-4-3-9(8-15)11(13)12(10)14/h3-4H,2,5-7H2,1H3
InChIKeyBPSLXADAOBJGJK-UHFFFAOYSA-N
XLogP3.27
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.14
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-(3-methoxypropoxy)ethoxy]benzonitrile
CID 107534458
5-fluoro-2-(2-propoxyethoxy)benzonitrile
CID 63684547
2-bromo-4-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]-3-fluorobenzonitrile
CID 168990714
2-bromo-4-(2-cyclopropylethoxy)-3-fluorobenzonitrile
CID 106201470
2-bromo-4-(2,2-difluoroethoxy)-3-fluorobenzonitrile
CID 107534426
2-bromo-3-fluoro-4-[(2R)-2-hydroxypropoxy]benzonitrile
CID 156855931
2-bromo-3-propoxybenzonitrile
CID 172915392
2,3-difluoro-4-(2-methoxyethoxy)benzonitrile
CID 167407689
2-(2-ethoxyethoxy)-5-fluorobenzonitrile
CID 63669220
2-bromo-4-(2-butoxyethoxy)-3-fluorobenzenecarbothioamide
CID 107535616
4-[(1-aminocycloheptyl)methoxy]-2-bromo-3-fluorobenzonitrile
CID 107539832

Frequently Asked Questions

What is the IUPAC name of 2-bromo-3-fluoro-4-(2-propoxyethoxy)benzonitrile?
The IUPAC name of 2-bromo-3-fluoro-4-(2-propoxyethoxy)benzonitrile (CID 107534385) is 2-bromo-3-fluoro-4-(2-propoxyethoxy)benzonitrile.
What is the SMILES notation for 2-bromo-3-fluoro-4-(2-propoxyethoxy)benzonitrile?
The canonical SMILES for 2-bromo-3-fluoro-4-(2-propoxyethoxy)benzonitrile is CCCOCCOc1ccc(C#N)c(Br)c1F.
What is the InChIKey of 2-bromo-3-fluoro-4-(2-propoxyethoxy)benzonitrile?
The InChIKey is BPSLXADAOBJGJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrFNO2/c1-2-5-16-6-7-17-10-4-3-9(8-15)11(13)12(10)14/h3-4H,2,5-7H2,1H3.
What are the key properties of 2-bromo-3-fluoro-4-(2-propoxyethoxy)benzonitrile?
2-bromo-3-fluoro-4-(2-propoxyethoxy)benzonitrile has a molecular weight of 302.14 g/mol, XLogP of 3.27, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-3-fluoro-4-(2-propoxyethoxy)benzonitrile is sourced from PubChem (CID 107534385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).