2-[2-(3,5-dimethoxyphenyl)ethoxy]-6-fluorobenzonitrile

C17H16FNO3 — CID 69356379

IUPAC2-[2-(3,5-dimethoxyphenyl)ethoxy]-6-fluorobenzonitrile
SMILESCOc1cc(CCOc2cccc(F)c2C#N)cc(OC)c1
InChIInChI=1S/C17H16FNO3/c1-20-13-8-12(9-14(10-13)21-2)6-7-22-17-5-3-4-16(18)15(17)11-19/h3-5,8-10H,6-7H2,1-2H3
InChIKeyBXIQHFBNTLIVSK-UHFFFAOYSA-N
MW301.32 g/mol
LogP3.34
Rot. Bonds6

About 2-[2-(3,5-dimethoxyphenyl)ethoxy]-6-fluorobenzonitrile

2-[2-(3,5-dimethoxyphenyl)ethoxy]-6-fluorobenzonitrile (PubChem CID 69356379) has the molecular formula C17H16FNO3 and a molecular weight of 301.32 g/mol. Its IUPAC name is 2-[2-(3,5-dimethoxyphenyl)ethoxy]-6-fluorobenzonitrile.

Molecular Properties

Compound Name2-[2-(3,5-dimethoxyphenyl)ethoxy]-6-fluorobenzonitrile
PubChem CID69356379
Molecular FormulaC17H16FNO3
Molecular Weight301.32 g/mol
Exact Mass301.11
IUPAC Name2-[2-(3,5-dimethoxyphenyl)ethoxy]-6-fluorobenzonitrile
SMILESCOc1cc(CCOc2cccc(F)c2C#N)cc(OC)c1
InChIInChI=1S/C17H16FNO3/c1-20-13-8-12(9-14(10-13)21-2)6-7-22-17-5-3-4-16(18)15(17)11-19/h3-5,8-10H,6-7H2,1-2H3
InChIKeyBXIQHFBNTLIVSK-UHFFFAOYSA-N
XLogP3.34
TPSA51.48 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.32
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-fluoro-6-[2-(4-methylphenyl)ethoxy]benzonitrile
CID 66924061
2-[2-(2,6-difluorophenyl)ethoxy]-6-fluorobenzonitrile
CID 69356263
2-fluoro-6-(4-methoxybutoxy)benzonitrile
CID 115777027
2-[(4-cyano-3-methoxyphenyl)methoxy]-6-fluorobenzonitrile
CID 106788587
2-(3,3-dimethylbutoxy)-6-fluorobenzonitrile
CID 79513134
2-fluoro-6-[(4-fluorophenyl)methoxy]benzonitrile
CID 24777146
2-fluoro-6-(2-naphthalen-1-ylethoxy)benzonitrile
CID 69358024
2-but-3-ynoxy-6-fluorobenzonitrile
CID 63656850
2-fluoro-6-[2-(trifluoromethylsulfanyl)ethoxy]benzonitrile
CID 116628106
2-[2-(diethylamino)ethoxy]-6-fluorobenzonitrile
CID 79512645
2-(3,3-diethoxypropoxy)-6-fluorobenzonitrile
CID 63629983
2-[3-(chloromethyl)phenoxy]-6-fluorobenzonitrile
CID 112594505

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3,5-dimethoxyphenyl)ethoxy]-6-fluorobenzonitrile?
The IUPAC name of 2-[2-(3,5-dimethoxyphenyl)ethoxy]-6-fluorobenzonitrile (CID 69356379) is 2-[2-(3,5-dimethoxyphenyl)ethoxy]-6-fluorobenzonitrile.
What is the SMILES notation for 2-[2-(3,5-dimethoxyphenyl)ethoxy]-6-fluorobenzonitrile?
The canonical SMILES for 2-[2-(3,5-dimethoxyphenyl)ethoxy]-6-fluorobenzonitrile is COc1cc(CCOc2cccc(F)c2C#N)cc(OC)c1.
What is the InChIKey of 2-[2-(3,5-dimethoxyphenyl)ethoxy]-6-fluorobenzonitrile?
The InChIKey is BXIQHFBNTLIVSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16FNO3/c1-20-13-8-12(9-14(10-13)21-2)6-7-22-17-5-3-4-16(18)15(17)11-19/h3-5,8-10H,6-7H2,1-2H3.
What are the key properties of 2-[2-(3,5-dimethoxyphenyl)ethoxy]-6-fluorobenzonitrile?
2-[2-(3,5-dimethoxyphenyl)ethoxy]-6-fluorobenzonitrile has a molecular weight of 301.32 g/mol, XLogP of 3.34, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3,5-dimethoxyphenyl)ethoxy]-6-fluorobenzonitrile is sourced from PubChem (CID 69356379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).