4-(3,4-dimethoxyphenyl)-2-fluorobenzonitrile

C15H12FNO2 — CID 59689087

IUPAC4-(3,4-dimethoxyphenyl)-2-fluorobenzonitrile
SMILESCOc1ccc(-c2ccc(C#N)c(F)c2)cc1OC
InChIInChI=1S/C15H12FNO2/c1-18-14-6-5-11(8-15(14)19-2)10-3-4-12(9-17)13(16)7-10/h3-8H,1-2H3
InChIKeyLAIHLYFDHDKVBS-UHFFFAOYSA-N
MW257.26 g/mol
LogP3.38
Rot. Bonds3

About 4-(3,4-dimethoxyphenyl)-2-fluorobenzonitrile

4-(3,4-dimethoxyphenyl)-2-fluorobenzonitrile (PubChem CID 59689087) has the molecular formula C15H12FNO2 and a molecular weight of 257.26 g/mol. Its IUPAC name is 4-(3,4-dimethoxyphenyl)-2-fluorobenzonitrile.

Molecular Properties

Compound Name4-(3,4-dimethoxyphenyl)-2-fluorobenzonitrile
PubChem CID59689087
Molecular FormulaC15H12FNO2
Molecular Weight257.26 g/mol
Exact Mass257.09
IUPAC Name4-(3,4-dimethoxyphenyl)-2-fluorobenzonitrile
SMILESCOc1ccc(-c2ccc(C#N)c(F)c2)cc1OC
InChIInChI=1S/C15H12FNO2/c1-18-14-6-5-11(8-15(14)19-2)10-3-4-12(9-17)13(16)7-10/h3-8H,1-2H3
InChIKeyLAIHLYFDHDKVBS-UHFFFAOYSA-N
XLogP3.38
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.26
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-(3,4-dimethoxyphenyl)benzonitrile
CID 11195791
2-methoxy-5-(4-methoxyphenyl)benzonitrile
CID 59113876
5-(3-fluoro-4-methoxyphenyl)-2-oxo-1H-pyridine-3-carbonitrile
CID 82118011
2-methoxy-4-[4-(trifluoromethyl)phenyl]benzonitrile
CID 67980772
4-(4-cyano-3-fluorophenyl)-5-(3-fluoro-4-methoxyphenyl)thiophene-2-carboxylic acid
CID 171735132
4-[5-chloro-1-(4-methoxy-3-methylphenyl)-4-methylimidazol-2-yl]-2-fluorobenzonitrile
CID 166907905
2-fluoro-4-(4-propylphenyl)benzonitrile
CID 15085130
1,2-difluoro-4-(3-fluoro-4-methoxyphenyl)benzene
CID 18930756
4-(4-bromophenyl)-1,2-dimethoxybenzene
CID 83666365
2-fluoro-4-[4-[2-(4-propylphenyl)ethyl]phenyl]benzonitrile
CID 14766020
3-chloro-5-(3,4-dimethoxyphenyl)benzonitrile
CID 172993862
5,8-dimethoxynaphthalene-2,3-dicarbonitrile
CID 15323116

Frequently Asked Questions

What is the IUPAC name of 4-(3,4-dimethoxyphenyl)-2-fluorobenzonitrile?
The IUPAC name of 4-(3,4-dimethoxyphenyl)-2-fluorobenzonitrile (CID 59689087) is 4-(3,4-dimethoxyphenyl)-2-fluorobenzonitrile.
What is the SMILES notation for 4-(3,4-dimethoxyphenyl)-2-fluorobenzonitrile?
The canonical SMILES for 4-(3,4-dimethoxyphenyl)-2-fluorobenzonitrile is COc1ccc(-c2ccc(C#N)c(F)c2)cc1OC.
What is the InChIKey of 4-(3,4-dimethoxyphenyl)-2-fluorobenzonitrile?
The InChIKey is LAIHLYFDHDKVBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12FNO2/c1-18-14-6-5-11(8-15(14)19-2)10-3-4-12(9-17)13(16)7-10/h3-8H,1-2H3.
What are the key properties of 4-(3,4-dimethoxyphenyl)-2-fluorobenzonitrile?
4-(3,4-dimethoxyphenyl)-2-fluorobenzonitrile has a molecular weight of 257.26 g/mol, XLogP of 3.38, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4-dimethoxyphenyl)-2-fluorobenzonitrile is sourced from PubChem (CID 59689087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).