3-[1-cyano-2-(5-fluoro-2-methoxyphenyl)ethyl]benzonitrile

C17H13FN2O — CID 82141934

IUPAC3-[1-cyano-2-(5-fluoro-2-methoxyphenyl)ethyl]benzonitrile
SMILESCOc1ccc(F)cc1CC(C#N)c1cccc(C#N)c1
InChIInChI=1S/C17H13FN2O/c1-21-17-6-5-16(18)9-14(17)8-15(11-20)13-4-2-3-12(7-13)10-19/h2-7,9,15H,8H2,1H3
InChIKeyNKBMKQDFPZVQQO-UHFFFAOYSA-N
MW280.30 g/mol
LogP3.56
Rot. Bonds4

About 3-[1-cyano-2-(5-fluoro-2-methoxyphenyl)ethyl]benzonitrile

3-[1-cyano-2-(5-fluoro-2-methoxyphenyl)ethyl]benzonitrile (PubChem CID 82141934) has the molecular formula C17H13FN2O and a molecular weight of 280.30 g/mol. Its IUPAC name is 3-[1-cyano-2-(5-fluoro-2-methoxyphenyl)ethyl]benzonitrile.

Molecular Properties

Compound Name3-[1-cyano-2-(5-fluoro-2-methoxyphenyl)ethyl]benzonitrile
PubChem CID82141934
Molecular FormulaC17H13FN2O
Molecular Weight280.30 g/mol
Exact Mass280.10
IUPAC Name3-[1-cyano-2-(5-fluoro-2-methoxyphenyl)ethyl]benzonitrile
SMILESCOc1ccc(F)cc1CC(C#N)c1cccc(C#N)c1
InChIInChI=1S/C17H13FN2O/c1-21-17-6-5-16(18)9-14(17)8-15(11-20)13-4-2-3-12(7-13)10-19/h2-7,9,15H,8H2,1H3
InChIKeyNKBMKQDFPZVQQO-UHFFFAOYSA-N
XLogP3.56
TPSA56.81 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.30
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-[1-hydroxy-2-(2-methoxyphenyl)ethyl]benzonitrile
CID 115481188
2-[3-(dimethylamino)phenyl]-3-(2-methoxyphenyl)propanenitrile
CID 82140863
2-(5-fluoro-2-methoxyphenyl)-3-naphthalen-1-ylpropanenitrile
CID 82139778
2-(3-chlorophenyl)-3-(5-ethyl-2-methoxyphenyl)propanenitrile
CID 82141531
3-[2-cyano-2-(2-methoxy-5-propan-2-ylphenyl)ethyl]benzonitrile
CID 82140951
3-[3-amino-2-(5-fluoro-2-methoxyphenyl)propyl]benzonitrile
CID 82140996
2-(3-fluorophenyl)-3-(4-methoxyphenyl)propanenitrile
CID 82140744
2-(4-methoxy-3-methylphenyl)-3-(2-methylphenyl)propanenitrile
CID 82091793
3-[hydroxy-(2-methoxyphenyl)methyl]benzonitrile
CID 115481118
3-[2-cyano-2-(2-methoxy-5-methylphenyl)ethyl]benzonitrile
CID 82140953
(4-cyano-2-methoxyphenyl) 2-(3-fluorophenyl)acetate
CID 26891903
2-(3-chloro-4-methoxyphenyl)-3-(5-ethyl-2-methoxyphenyl)propanenitrile
CID 82141551

Frequently Asked Questions

What is the IUPAC name of 3-[1-cyano-2-(5-fluoro-2-methoxyphenyl)ethyl]benzonitrile?
The IUPAC name of 3-[1-cyano-2-(5-fluoro-2-methoxyphenyl)ethyl]benzonitrile (CID 82141934) is 3-[1-cyano-2-(5-fluoro-2-methoxyphenyl)ethyl]benzonitrile.
What is the SMILES notation for 3-[1-cyano-2-(5-fluoro-2-methoxyphenyl)ethyl]benzonitrile?
The canonical SMILES for 3-[1-cyano-2-(5-fluoro-2-methoxyphenyl)ethyl]benzonitrile is COc1ccc(F)cc1CC(C#N)c1cccc(C#N)c1.
What is the InChIKey of 3-[1-cyano-2-(5-fluoro-2-methoxyphenyl)ethyl]benzonitrile?
The InChIKey is NKBMKQDFPZVQQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13FN2O/c1-21-17-6-5-16(18)9-14(17)8-15(11-20)13-4-2-3-12(7-13)10-19/h2-7,9,15H,8H2,1H3.
What are the key properties of 3-[1-cyano-2-(5-fluoro-2-methoxyphenyl)ethyl]benzonitrile?
3-[1-cyano-2-(5-fluoro-2-methoxyphenyl)ethyl]benzonitrile has a molecular weight of 280.30 g/mol, XLogP of 3.56, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-cyano-2-(5-fluoro-2-methoxyphenyl)ethyl]benzonitrile is sourced from PubChem (CID 82141934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).