3-[2-cyano-2-(2-fluorophenyl)ethyl]benzonitrile

C16H11FN2 — CID 82140928

IUPAC3-[2-cyano-2-(2-fluorophenyl)ethyl]benzonitrile
SMILESN#Cc1cccc(CC(C#N)c2ccccc2F)c1
InChIInChI=1S/C16H11FN2/c17-16-7-2-1-6-15(16)14(11-19)9-12-4-3-5-13(8-12)10-18/h1-8,14H,9H2
InChIKeyJEWRITWUJKVOLC-UHFFFAOYSA-N
MW250.28 g/mol
LogP3.55
Rot. Bonds3

About 3-[2-cyano-2-(2-fluorophenyl)ethyl]benzonitrile

3-[2-cyano-2-(2-fluorophenyl)ethyl]benzonitrile (PubChem CID 82140928) has the molecular formula C16H11FN2 and a molecular weight of 250.28 g/mol. Its IUPAC name is 3-[2-cyano-2-(2-fluorophenyl)ethyl]benzonitrile.

Molecular Properties

Compound Name3-[2-cyano-2-(2-fluorophenyl)ethyl]benzonitrile
PubChem CID82140928
Molecular FormulaC16H11FN2
Molecular Weight250.28 g/mol
Exact Mass250.09
IUPAC Name3-[2-cyano-2-(2-fluorophenyl)ethyl]benzonitrile
SMILESN#Cc1cccc(CC(C#N)c2ccccc2F)c1
InChIInChI=1S/C16H11FN2/c17-16-7-2-1-6-15(16)14(11-19)9-12-4-3-5-13(8-12)10-18/h1-8,14H,9H2
InChIKeyJEWRITWUJKVOLC-UHFFFAOYSA-N
XLogP3.55
TPSA47.58 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.28
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

3-(3,4-dichlorophenyl)-2-(2-fluorophenyl)propanenitrile
CID 82140040
3-[[1-(2-fluorophenyl)ethylamino]methyl]benzonitrile
CID 42914218
3-(3,4-dimethoxyphenyl)-2-(2-fluorophenyl)propanenitrile
CID 82140609
3-[2-cyano-2-(2-methoxy-5-methylphenyl)ethyl]benzonitrile
CID 82140953
3-(4-tert-butylphenyl)-2-(2-fluorophenyl)propanenitrile
CID 82140123
3-[2-cyano-2-(2-methoxy-5-propan-2-ylphenyl)ethyl]benzonitrile
CID 82140951
3-(2-fluoropropyl)benzonitrile
CID 117276196
3-(2-methylpropyl)benzonitrile
CID 19024755
3-(2-chlorophenyl)-2-(2-fluorophenyl)propanenitrile
CID 82139412
4-[1-cyano-2-(3-cyanophenyl)ethyl]benzoic acid
CID 82140925
3-[(2R)-2-aminopropyl]benzonitrile
CID 130739273
5-[1-cyano-2-(3-cyanophenyl)ethyl]furan-2-carboxylic acid
CID 82140937

Frequently Asked Questions

What is the IUPAC name of 3-[2-cyano-2-(2-fluorophenyl)ethyl]benzonitrile?
The IUPAC name of 3-[2-cyano-2-(2-fluorophenyl)ethyl]benzonitrile (CID 82140928) is 3-[2-cyano-2-(2-fluorophenyl)ethyl]benzonitrile.
What is the SMILES notation for 3-[2-cyano-2-(2-fluorophenyl)ethyl]benzonitrile?
The canonical SMILES for 3-[2-cyano-2-(2-fluorophenyl)ethyl]benzonitrile is N#Cc1cccc(CC(C#N)c2ccccc2F)c1.
What is the InChIKey of 3-[2-cyano-2-(2-fluorophenyl)ethyl]benzonitrile?
The InChIKey is JEWRITWUJKVOLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11FN2/c17-16-7-2-1-6-15(16)14(11-19)9-12-4-3-5-13(8-12)10-18/h1-8,14H,9H2.
What are the key properties of 3-[2-cyano-2-(2-fluorophenyl)ethyl]benzonitrile?
3-[2-cyano-2-(2-fluorophenyl)ethyl]benzonitrile has a molecular weight of 250.28 g/mol, XLogP of 3.55, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-cyano-2-(2-fluorophenyl)ethyl]benzonitrile is sourced from PubChem (CID 82140928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).