2-(3,3-diethoxypropoxy)-6-fluorobenzonitrile

C14H18FNO3 — CID 63629983

IUPAC2-(3,3-diethoxypropoxy)-6-fluorobenzonitrile
SMILESCCOC(CCOc1cccc(F)c1C#N)OCC
InChIInChI=1S/C14H18FNO3/c1-3-17-14(18-4-2)8-9-19-13-7-5-6-12(15)11(13)10-16/h5-7,14H,3-4,8-9H2,1-2H3
InChIKeyYRQZOOVBPRTBTG-UHFFFAOYSA-N
MW267.30 g/mol
LogP2.87
Rot. Bonds8

About 2-(3,3-diethoxypropoxy)-6-fluorobenzonitrile

2-(3,3-diethoxypropoxy)-6-fluorobenzonitrile (PubChem CID 63629983) has the molecular formula C14H18FNO3 and a molecular weight of 267.30 g/mol. Its IUPAC name is 2-(3,3-diethoxypropoxy)-6-fluorobenzonitrile.

Molecular Properties

Compound Name2-(3,3-diethoxypropoxy)-6-fluorobenzonitrile
PubChem CID63629983
Molecular FormulaC14H18FNO3
Molecular Weight267.30 g/mol
Exact Mass267.13
IUPAC Name2-(3,3-diethoxypropoxy)-6-fluorobenzonitrile
SMILESCCOC(CCOc1cccc(F)c1C#N)OCC
InChIInChI=1S/C14H18FNO3/c1-3-17-14(18-4-2)8-9-19-13-7-5-6-12(15)11(13)10-16/h5-7,14H,3-4,8-9H2,1-2H3
InChIKeyYRQZOOVBPRTBTG-UHFFFAOYSA-N
XLogP2.87
TPSA51.48 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.30
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

2-fluoro-6-(4-methoxybutoxy)benzonitrile
CID 115777027
2-[2-(diethylamino)ethoxy]-6-fluorobenzonitrile
CID 79512645
2-(3,3-dimethylbutoxy)-6-fluorobenzonitrile
CID 79513134
2-[2-(2,6-difluorophenyl)ethoxy]-6-fluorobenzonitrile
CID 69356263
2-but-3-ynoxy-6-fluorobenzonitrile
CID 63656850
2-fluoro-6-[2-(4-methylphenyl)ethoxy]benzonitrile
CID 66924061
2-(2,2-diethoxyethylamino)-6-fluorobenzonitrile
CID 81093722
2-fluoro-6-[2-(trifluoromethylsulfanyl)ethoxy]benzonitrile
CID 116628106
2,6-diethoxybenzonitrile
CID 3018118
2-[2-(3,5-dimethoxyphenyl)ethoxy]-6-fluorobenzonitrile
CID 69356379
2-fluoro-6-[(4-fluorophenyl)methoxy]benzonitrile
CID 24777146
2-fluoro-6-(2-naphthalen-1-ylethoxy)benzonitrile
CID 69358024

Frequently Asked Questions

What is the IUPAC name of 2-(3,3-diethoxypropoxy)-6-fluorobenzonitrile?
The IUPAC name of 2-(3,3-diethoxypropoxy)-6-fluorobenzonitrile (CID 63629983) is 2-(3,3-diethoxypropoxy)-6-fluorobenzonitrile.
What is the SMILES notation for 2-(3,3-diethoxypropoxy)-6-fluorobenzonitrile?
The canonical SMILES for 2-(3,3-diethoxypropoxy)-6-fluorobenzonitrile is CCOC(CCOc1cccc(F)c1C#N)OCC.
What is the InChIKey of 2-(3,3-diethoxypropoxy)-6-fluorobenzonitrile?
The InChIKey is YRQZOOVBPRTBTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18FNO3/c1-3-17-14(18-4-2)8-9-19-13-7-5-6-12(15)11(13)10-16/h5-7,14H,3-4,8-9H2,1-2H3.
What are the key properties of 2-(3,3-diethoxypropoxy)-6-fluorobenzonitrile?
2-(3,3-diethoxypropoxy)-6-fluorobenzonitrile has a molecular weight of 267.30 g/mol, XLogP of 2.87, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,3-diethoxypropoxy)-6-fluorobenzonitrile is sourced from PubChem (CID 63629983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).