4-fluoro-3-[[3-(methylaminomethyl)piperidin-1-yl]methyl]benzonitrile

C15H20FN3 — CID 61205906

IUPAC4-fluoro-3-[[3-(methylaminomethyl)piperidin-1-yl]methyl]benzonitrile
SMILESCNCC1CCCN(Cc2cc(C#N)ccc2F)C1
InChIInChI=1S/C15H20FN3/c1-18-9-13-3-2-6-19(10-13)11-14-7-12(8-17)4-5-15(14)16/h4-5,7,13,18H,2-3,6,9-11H2,1H3
InChIKeyYOLSGZOIBOHPLQ-UHFFFAOYSA-N
MW261.34 g/mol
LogP2.13
Rot. Bonds4

About 4-fluoro-3-[[3-(methylaminomethyl)piperidin-1-yl]methyl]benzonitrile

4-fluoro-3-[[3-(methylaminomethyl)piperidin-1-yl]methyl]benzonitrile (PubChem CID 61205906) has the molecular formula C15H20FN3 and a molecular weight of 261.34 g/mol. Its IUPAC name is 4-fluoro-3-[[3-(methylaminomethyl)piperidin-1-yl]methyl]benzonitrile.

Molecular Properties

Compound Name4-fluoro-3-[[3-(methylaminomethyl)piperidin-1-yl]methyl]benzonitrile
PubChem CID61205906
Molecular FormulaC15H20FN3
Molecular Weight261.34 g/mol
Exact Mass261.16
IUPAC Name4-fluoro-3-[[3-(methylaminomethyl)piperidin-1-yl]methyl]benzonitrile
SMILESCNCC1CCCN(Cc2cc(C#N)ccc2F)C1
InChIInChI=1S/C15H20FN3/c1-18-9-13-3-2-6-19(10-13)11-14-7-12(8-17)4-5-15(14)16/h4-5,7,13,18H,2-3,6,9-11H2,1H3
InChIKeyYOLSGZOIBOHPLQ-UHFFFAOYSA-N
XLogP2.13
TPSA39.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.34
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-fluoro-3-[[4-(methylaminomethyl)piperidin-1-yl]methyl]benzonitrile
CID 63248960
4-fluoro-3-[[3-(hydroxymethyl)piperidin-1-yl]methyl]benzonitrile
CID 43403794
4-fluoro-3-[[3-(2-hydroxyethyl)piperidin-1-yl]methyl]benzonitrile
CID 62355947
3-[(3-aminopiperidin-1-yl)methyl]-4-fluorobenzonitrile
CID 61297606
4-fluoro-3-[[3-(phenoxymethyl)piperidin-1-yl]methyl]benzonitrile
CID 86972233
4-fluoro-3-[[(3S)-3-hydroxypiperidin-1-yl]methyl]benzonitrile
CID 36800430
4-fluoro-3-[[3-(methylaminomethyl)piperidin-1-yl]methyl]benzoic acid
CID 107452216
4-fluoro-3-[(3-methylpyrrolidin-1-yl)methyl]benzonitrile
CID 61224808
1-[1-[(2-fluoro-5-methylphenyl)methyl]pyrrolidin-3-yl]-N-methylmethanamine
CID 104869446
1-[1-[(2,3-dichloro-4-fluorophenyl)methyl]piperidin-3-yl]-N-methylmethanamine;hydrochloride
CID 120835764
4-fluoro-3-[(3-propan-2-ylpyrrolidin-1-yl)methyl]benzonitrile
CID 113254203
1-[1-[(5-fluoro-2-methylphenyl)methyl]piperidin-3-yl]-N-methylmethanamine
CID 113499435

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-3-[[3-(methylaminomethyl)piperidin-1-yl]methyl]benzonitrile?
The IUPAC name of 4-fluoro-3-[[3-(methylaminomethyl)piperidin-1-yl]methyl]benzonitrile (CID 61205906) is 4-fluoro-3-[[3-(methylaminomethyl)piperidin-1-yl]methyl]benzonitrile.
What is the SMILES notation for 4-fluoro-3-[[3-(methylaminomethyl)piperidin-1-yl]methyl]benzonitrile?
The canonical SMILES for 4-fluoro-3-[[3-(methylaminomethyl)piperidin-1-yl]methyl]benzonitrile is CNCC1CCCN(Cc2cc(C#N)ccc2F)C1.
What is the InChIKey of 4-fluoro-3-[[3-(methylaminomethyl)piperidin-1-yl]methyl]benzonitrile?
The InChIKey is YOLSGZOIBOHPLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20FN3/c1-18-9-13-3-2-6-19(10-13)11-14-7-12(8-17)4-5-15(14)16/h4-5,7,13,18H,2-3,6,9-11H2,1H3.
What are the key properties of 4-fluoro-3-[[3-(methylaminomethyl)piperidin-1-yl]methyl]benzonitrile?
4-fluoro-3-[[3-(methylaminomethyl)piperidin-1-yl]methyl]benzonitrile has a molecular weight of 261.34 g/mol, XLogP of 2.13, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-3-[[3-(methylaminomethyl)piperidin-1-yl]methyl]benzonitrile is sourced from PubChem (CID 61205906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).