3-fluoro-5-(3-propan-2-ylpyrrolidin-1-yl)benzonitrile

C14H17FN2 — CID 102817261

IUPAC3-fluoro-5-(3-propan-2-ylpyrrolidin-1-yl)benzonitrile
SMILESCC(C)C1CCN(c2cc(F)cc(C#N)c2)C1
InChIInChI=1S/C14H17FN2/c1-10(2)12-3-4-17(9-12)14-6-11(8-16)5-13(15)7-14/h5-7,10,12H,3-4,9H2,1-2H3
InChIKeyOMKKVKCCOFVFSV-UHFFFAOYSA-N
MW232.30 g/mol
LogP3.18
Rot. Bonds2

About 3-fluoro-5-(3-propan-2-ylpyrrolidin-1-yl)benzonitrile

3-fluoro-5-(3-propan-2-ylpyrrolidin-1-yl)benzonitrile (PubChem CID 102817261) has the molecular formula C14H17FN2 and a molecular weight of 232.30 g/mol. Its IUPAC name is 3-fluoro-5-(3-propan-2-ylpyrrolidin-1-yl)benzonitrile.

Molecular Properties

Compound Name3-fluoro-5-(3-propan-2-ylpyrrolidin-1-yl)benzonitrile
PubChem CID102817261
Molecular FormulaC14H17FN2
Molecular Weight232.30 g/mol
Exact Mass232.14
IUPAC Name3-fluoro-5-(3-propan-2-ylpyrrolidin-1-yl)benzonitrile
SMILESCC(C)C1CCN(c2cc(F)cc(C#N)c2)C1
InChIInChI=1S/C14H17FN2/c1-10(2)12-3-4-17(9-12)14-6-11(8-16)5-13(15)7-14/h5-7,10,12H,3-4,9H2,1-2H3
InChIKeyOMKKVKCCOFVFSV-UHFFFAOYSA-N
XLogP3.18
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.30
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

3-fluoro-5-(3-hydroxypyrrolidin-1-yl)benzonitrile
CID 102816263
4-(3-propan-2-ylpyrrolidin-1-yl)benzonitrile
CID 112698409
N-[1-(3-cyano-5-fluorophenyl)pyrrolidin-3-yl]acetamide
CID 102817209
3-chloro-4-(3-propan-2-ylpyrrolidin-1-yl)benzonitrile
CID 113417453
3-(2-ethylmorpholin-4-yl)-5-fluorobenzonitrile
CID 102815400
3-(azocan-1-yl)-5-fluorobenzonitrile
CID 102815222
3-(2-ethyl-1,4-oxazepan-4-yl)-5-fluorobenzonitrile
CID 114218418
3-(4,4-diethylpiperidin-1-yl)-5-fluorobenzonitrile
CID 102816346
3-fluoro-5-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]benzonitrile
CID 102816312
2-amino-5-(3-propan-2-ylpyrrolidin-1-yl)benzonitrile
CID 113416829
3-fluoro-5-[2-(hydroxymethyl)morpholin-4-yl]benzonitrile
CID 102816958
6-(3-propan-2-ylpyrrolidin-1-yl)pyridine-3-carbonitrile
CID 112698394

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-5-(3-propan-2-ylpyrrolidin-1-yl)benzonitrile?
The IUPAC name of 3-fluoro-5-(3-propan-2-ylpyrrolidin-1-yl)benzonitrile (CID 102817261) is 3-fluoro-5-(3-propan-2-ylpyrrolidin-1-yl)benzonitrile.
What is the SMILES notation for 3-fluoro-5-(3-propan-2-ylpyrrolidin-1-yl)benzonitrile?
The canonical SMILES for 3-fluoro-5-(3-propan-2-ylpyrrolidin-1-yl)benzonitrile is CC(C)C1CCN(c2cc(F)cc(C#N)c2)C1.
What is the InChIKey of 3-fluoro-5-(3-propan-2-ylpyrrolidin-1-yl)benzonitrile?
The InChIKey is OMKKVKCCOFVFSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17FN2/c1-10(2)12-3-4-17(9-12)14-6-11(8-16)5-13(15)7-14/h5-7,10,12H,3-4,9H2,1-2H3.
What are the key properties of 3-fluoro-5-(3-propan-2-ylpyrrolidin-1-yl)benzonitrile?
3-fluoro-5-(3-propan-2-ylpyrrolidin-1-yl)benzonitrile has a molecular weight of 232.30 g/mol, XLogP of 3.18, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-5-(3-propan-2-ylpyrrolidin-1-yl)benzonitrile is sourced from PubChem (CID 102817261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).