3-fluoro-5-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]benzonitrile

C17H22FN3 — CID 102816312

IUPAC3-fluoro-5-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]benzonitrile
SMILESN#Cc1cc(F)cc(N2CCC(CN3CCCC3)CC2)c1
InChIInChI=1S/C17H22FN3/c18-16-9-15(12-19)10-17(11-16)21-7-3-14(4-8-21)13-20-5-1-2-6-20/h9-11,14H,1-8,13H2
InChIKeyNBFIQOJCFKMESK-UHFFFAOYSA-N
MW287.38 g/mol
LogP3.01
Rot. Bonds3

About 3-fluoro-5-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]benzonitrile

3-fluoro-5-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]benzonitrile (PubChem CID 102816312) has the molecular formula C17H22FN3 and a molecular weight of 287.38 g/mol. Its IUPAC name is 3-fluoro-5-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]benzonitrile.

Molecular Properties

Compound Name3-fluoro-5-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]benzonitrile
PubChem CID102816312
Molecular FormulaC17H22FN3
Molecular Weight287.38 g/mol
Exact Mass287.18
IUPAC Name3-fluoro-5-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]benzonitrile
SMILESN#Cc1cc(F)cc(N2CCC(CN3CCCC3)CC2)c1
InChIInChI=1S/C17H22FN3/c18-16-9-15(12-19)10-17(11-16)21-7-3-14(4-8-21)13-20-5-1-2-6-20/h9-11,14H,1-8,13H2
InChIKeyNBFIQOJCFKMESK-UHFFFAOYSA-N
XLogP3.01
TPSA30.27 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.38
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-(azocan-1-yl)-5-fluorobenzonitrile
CID 102815222
3-fluoro-5-(3-hydroxypyrrolidin-1-yl)benzonitrile
CID 102816263
3-bromo-4-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]benzonitrile
CID 82697658
4-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]-3-(trifluoromethyl)benzonitrile
CID 133317776
3-(4,4-diethylpiperidin-1-yl)-5-fluorobenzonitrile
CID 102816346
3-fluoro-5-(3-propan-2-ylpyrrolidin-1-yl)benzonitrile
CID 102817261
[5-fluoro-2-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]phenyl]methanamine
CID 63008035
N-[1-(3-cyano-5-fluorophenyl)pyrrolidin-3-yl]acetamide
CID 102817209
3-(2-ethyl-1,4-oxazepan-4-yl)-5-fluorobenzonitrile
CID 114218418
[3-bromo-5-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]phenyl]methanamine
CID 102813941
3-fluoro-5-[4-(pyrimidin-4-ylamino)piperidin-1-yl]benzonitrile
CID 171326868
3-fluoro-5-[2-[2-(methylamino)ethyl]piperidin-1-yl]benzonitrile
CID 102819045

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-5-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]benzonitrile?
The IUPAC name of 3-fluoro-5-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]benzonitrile (CID 102816312) is 3-fluoro-5-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]benzonitrile.
What is the SMILES notation for 3-fluoro-5-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]benzonitrile?
The canonical SMILES for 3-fluoro-5-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]benzonitrile is N#Cc1cc(F)cc(N2CCC(CN3CCCC3)CC2)c1.
What is the InChIKey of 3-fluoro-5-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]benzonitrile?
The InChIKey is NBFIQOJCFKMESK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22FN3/c18-16-9-15(12-19)10-17(11-16)21-7-3-14(4-8-21)13-20-5-1-2-6-20/h9-11,14H,1-8,13H2.
What are the key properties of 3-fluoro-5-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]benzonitrile?
3-fluoro-5-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]benzonitrile has a molecular weight of 287.38 g/mol, XLogP of 3.01, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-5-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]benzonitrile is sourced from PubChem (CID 102816312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).