3-fluoro-5-[(piperidin-1-ylamino)methyl]benzonitrile

C13H16FN3 — CID 83013871

IUPAC3-fluoro-5-[(piperidin-1-ylamino)methyl]benzonitrile
SMILESN#Cc1cc(F)cc(CNN2CCCCC2)c1
InChIInChI=1S/C13H16FN3/c14-13-7-11(9-15)6-12(8-13)10-16-17-4-2-1-3-5-17/h6-8,16H,1-5,10H2
InChIKeySZRHQOOCRYDFMG-UHFFFAOYSA-N
MW233.29 g/mol
LogP2.19
Rot. Bonds3

About 3-fluoro-5-[(piperidin-1-ylamino)methyl]benzonitrile

3-fluoro-5-[(piperidin-1-ylamino)methyl]benzonitrile (PubChem CID 83013871) has the molecular formula C13H16FN3 and a molecular weight of 233.29 g/mol. Its IUPAC name is 3-fluoro-5-[(piperidin-1-ylamino)methyl]benzonitrile.

Molecular Properties

Compound Name3-fluoro-5-[(piperidin-1-ylamino)methyl]benzonitrile
PubChem CID83013871
Molecular FormulaC13H16FN3
Molecular Weight233.29 g/mol
Exact Mass233.13
IUPAC Name3-fluoro-5-[(piperidin-1-ylamino)methyl]benzonitrile
SMILESN#Cc1cc(F)cc(CNN2CCCCC2)c1
InChIInChI=1S/C13H16FN3/c14-13-7-11(9-15)6-12(8-13)10-16-17-4-2-1-3-5-17/h6-8,16H,1-5,10H2
InChIKeySZRHQOOCRYDFMG-UHFFFAOYSA-N
XLogP2.19
TPSA39.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.29
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-fluoro-5-[[(4-methylpiperazin-1-yl)amino]methyl]benzonitrile
CID 83021249
N-[(3-fluoro-5-nitrophenyl)methyl]piperidin-1-amine
CID 112646860
3-(azocan-1-yl)-5-fluorobenzonitrile
CID 102815222
3-[(2,2-difluoroethylamino)methyl]-5-fluorobenzonitrile
CID 115406565
3-fluoro-5-[[(4-hydroxyphenyl)methylamino]methyl]benzonitrile
CID 114331852
3-fluoro-5-[(octylamino)methyl]benzonitrile
CID 115567687
4-[(3-cyano-5-fluorophenyl)methylamino]benzene-1,2-dicarbonitrile
CID 107789450
3-[(2-bromo-5-fluoroanilino)methyl]-5-fluorobenzonitrile
CID 107636086
3-fluoro-5-[(3-methoxypiperidin-1-yl)methyl]benzonitrile
CID 102957806
N-(5,6,7,8-tetrahydronaphthalen-2-ylmethyl)piperidin-1-amine
CID 91170986
N-[(2-bromo-4-fluorophenyl)methyl]piperidin-1-amine
CID 83014067
N-[(3,5-difluorophenyl)methyl]-2-piperidin-1-ylethanamine
CID 112705216

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-5-[(piperidin-1-ylamino)methyl]benzonitrile?
The IUPAC name of 3-fluoro-5-[(piperidin-1-ylamino)methyl]benzonitrile (CID 83013871) is 3-fluoro-5-[(piperidin-1-ylamino)methyl]benzonitrile.
What is the SMILES notation for 3-fluoro-5-[(piperidin-1-ylamino)methyl]benzonitrile?
The canonical SMILES for 3-fluoro-5-[(piperidin-1-ylamino)methyl]benzonitrile is N#Cc1cc(F)cc(CNN2CCCCC2)c1.
What is the InChIKey of 3-fluoro-5-[(piperidin-1-ylamino)methyl]benzonitrile?
The InChIKey is SZRHQOOCRYDFMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FN3/c14-13-7-11(9-15)6-12(8-13)10-16-17-4-2-1-3-5-17/h6-8,16H,1-5,10H2.
What are the key properties of 3-fluoro-5-[(piperidin-1-ylamino)methyl]benzonitrile?
3-fluoro-5-[(piperidin-1-ylamino)methyl]benzonitrile has a molecular weight of 233.29 g/mol, XLogP of 2.19, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-5-[(piperidin-1-ylamino)methyl]benzonitrile is sourced from PubChem (CID 83013871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).