3-bromo-2-ethoxy-5-fluorobenzonitrile

C9H7BrFNO — CID 100584557

IUPAC3-bromo-2-ethoxy-5-fluorobenzonitrile
SMILESCCOc1c(Br)cc(F)cc1C#N
InChIInChI=1S/C9H7BrFNO/c1-2-13-9-6(5-12)3-7(11)4-8(9)10/h3-4H,2H2,1H3
InChIKeyOVSZDOUFOMFLAS-UHFFFAOYSA-N
MW244.06 g/mol
LogP2.86
Rot. Bonds2

About 3-bromo-2-ethoxy-5-fluorobenzonitrile

3-bromo-2-ethoxy-5-fluorobenzonitrile (PubChem CID 100584557) has the molecular formula C9H7BrFNO and a molecular weight of 244.06 g/mol. Its IUPAC name is 3-bromo-2-ethoxy-5-fluorobenzonitrile.

Molecular Properties

Compound Name3-bromo-2-ethoxy-5-fluorobenzonitrile
PubChem CID100584557
Molecular FormulaC9H7BrFNO
Molecular Weight244.06 g/mol
Exact Mass242.97
IUPAC Name3-bromo-2-ethoxy-5-fluorobenzonitrile
SMILESCCOc1c(Br)cc(F)cc1C#N
InChIInChI=1S/C9H7BrFNO/c1-2-13-9-6(5-12)3-7(11)4-8(9)10/h3-4H,2H2,1H3
InChIKeyOVSZDOUFOMFLAS-UHFFFAOYSA-N
XLogP2.86
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.06
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

3-bromo-5-chloro-2-ethoxybenzonitrile
CID 20988293
3-bromo-5-fluoro-2-hydroxybenzonitrile
CID 23148942
(2-bromo-4-cyano-6-ethoxyphenyl) 3,5-difluorobenzoate
CID 8698909
3-acetyl-5-bromo-2-ethoxybenzonitrile
CID 171001173
5-bromo-3-ethoxy-2-methoxybenzonitrile
CID 100585737
2-ethoxy-3-fluorobenzonitrile
CID 90422615
2-ethoxybenzene-1,3-dicarbonitrile
CID 23083446
3,4-diethoxy-2-fluorobenzonitrile
CID 23093717
3-bromo-5-fluoro-2-(1-hydroxyethyl)benzonitrile
CID 171064500
5-chloro-2,3-diethoxybenzonitrile
CID 100585649
2-(cyclopropylmethoxy)-3,5-difluorobenzonitrile
CID 69036852
2-bromo-6-cyano-4-fluorobenzoic acid
CID 119007082

Frequently Asked Questions

What is the IUPAC name of 3-bromo-2-ethoxy-5-fluorobenzonitrile?
The IUPAC name of 3-bromo-2-ethoxy-5-fluorobenzonitrile (CID 100584557) is 3-bromo-2-ethoxy-5-fluorobenzonitrile.
What is the SMILES notation for 3-bromo-2-ethoxy-5-fluorobenzonitrile?
The canonical SMILES for 3-bromo-2-ethoxy-5-fluorobenzonitrile is CCOc1c(Br)cc(F)cc1C#N.
What is the InChIKey of 3-bromo-2-ethoxy-5-fluorobenzonitrile?
The InChIKey is OVSZDOUFOMFLAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7BrFNO/c1-2-13-9-6(5-12)3-7(11)4-8(9)10/h3-4H,2H2,1H3.
What are the key properties of 3-bromo-2-ethoxy-5-fluorobenzonitrile?
3-bromo-2-ethoxy-5-fluorobenzonitrile has a molecular weight of 244.06 g/mol, XLogP of 2.86, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-2-ethoxy-5-fluorobenzonitrile is sourced from PubChem (CID 100584557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).