3-fluoro-4-(2-phenylpyrrolidin-1-yl)benzonitrile

C17H15FN2 — CID 133333698

IUPAC3-fluoro-4-(2-phenylpyrrolidin-1-yl)benzonitrile
SMILESN#Cc1ccc(N2CCCC2c2ccccc2)c(F)c1
InChIInChI=1S/C17H15FN2/c18-15-11-13(12-19)8-9-17(15)20-10-4-7-16(20)14-5-2-1-3-6-14/h1-3,5-6,8-9,11,16H,4,7,10H2
InChIKeyOCYGLLKPDYEEIE-UHFFFAOYSA-N
MW266.32 g/mol
LogP4.04
Rot. Bonds2

About 3-fluoro-4-(2-phenylpyrrolidin-1-yl)benzonitrile

3-fluoro-4-(2-phenylpyrrolidin-1-yl)benzonitrile (PubChem CID 133333698) has the molecular formula C17H15FN2 and a molecular weight of 266.32 g/mol. Its IUPAC name is 3-fluoro-4-(2-phenylpyrrolidin-1-yl)benzonitrile.

Molecular Properties

Compound Name3-fluoro-4-(2-phenylpyrrolidin-1-yl)benzonitrile
PubChem CID133333698
Molecular FormulaC17H15FN2
Molecular Weight266.32 g/mol
Exact Mass266.12
IUPAC Name3-fluoro-4-(2-phenylpyrrolidin-1-yl)benzonitrile
SMILESN#Cc1ccc(N2CCCC2c2ccccc2)c(F)c1
InChIInChI=1S/C17H15FN2/c18-15-11-13(12-19)8-9-17(15)20-10-4-7-16(20)14-5-2-1-3-6-14/h1-3,5-6,8-9,11,16H,4,7,10H2
InChIKeyOCYGLLKPDYEEIE-UHFFFAOYSA-N
XLogP4.04
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.32
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-(4-cyano-2-fluorophenyl)piperidine-2-carboxylic acid
CID 43656955
3-amino-4-(2-pyridin-4-ylpyrrolidin-1-yl)benzonitrile
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3-fluoro-4-piperidin-1-ylbenzonitrile
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4-(2-ethylazepan-1-yl)-3-fluorobenzonitrile
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3-fluoro-4-(2-propylpiperidin-1-yl)benzonitrile
CID 83056403
4-fluoro-2-(2-phenylpyrrolidin-1-yl)aniline
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4-[(4aR,7aR)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-3-fluorobenzonitrile
CID 124678225
1-[1-(4-cyano-2-fluorophenyl)pyrrolidin-2-yl]-N-methylmethanesulfonamide
CID 71976834
3-fluoro-4-[2-(methylaminomethyl)piperidin-1-yl]benzonitrile
CID 63253463
3-nitro-4-[(2S)-2-pyridin-4-ylpyrrolidin-1-yl]benzonitrile
CID 125136128
3-fluoro-4-(3-hydroxypiperidin-1-yl)benzonitrile
CID 56828410
4-(3,4-dihydro-2H-quinolin-1-yl)-3-fluorobenzonitrile
CID 43657235

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-(2-phenylpyrrolidin-1-yl)benzonitrile?
The IUPAC name of 3-fluoro-4-(2-phenylpyrrolidin-1-yl)benzonitrile (CID 133333698) is 3-fluoro-4-(2-phenylpyrrolidin-1-yl)benzonitrile.
What is the SMILES notation for 3-fluoro-4-(2-phenylpyrrolidin-1-yl)benzonitrile?
The canonical SMILES for 3-fluoro-4-(2-phenylpyrrolidin-1-yl)benzonitrile is N#Cc1ccc(N2CCCC2c2ccccc2)c(F)c1.
What is the InChIKey of 3-fluoro-4-(2-phenylpyrrolidin-1-yl)benzonitrile?
The InChIKey is OCYGLLKPDYEEIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15FN2/c18-15-11-13(12-19)8-9-17(15)20-10-4-7-16(20)14-5-2-1-3-6-14/h1-3,5-6,8-9,11,16H,4,7,10H2.
What are the key properties of 3-fluoro-4-(2-phenylpyrrolidin-1-yl)benzonitrile?
3-fluoro-4-(2-phenylpyrrolidin-1-yl)benzonitrile has a molecular weight of 266.32 g/mol, XLogP of 4.04, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-(2-phenylpyrrolidin-1-yl)benzonitrile is sourced from PubChem (CID 133333698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).