4-[(4-amino-3-methylpiperidin-1-yl)methyl]-3-fluorobenzonitrile

C14H18FN3 — CID 79867580

IUPAC4-[(4-amino-3-methylpiperidin-1-yl)methyl]-3-fluorobenzonitrile
SMILESCC1CN(Cc2ccc(C#N)cc2F)CCC1N
InChIInChI=1S/C14H18FN3/c1-10-8-18(5-4-14(10)17)9-12-3-2-11(7-16)6-13(12)15/h2-3,6,10,14H,4-5,8-9,17H2,1H3
InChIKeyOJGPYBHCSAKOJS-UHFFFAOYSA-N
MW247.32 g/mol
LogP1.87
Rot. Bonds2

About 4-[(4-amino-3-methylpiperidin-1-yl)methyl]-3-fluorobenzonitrile

4-[(4-amino-3-methylpiperidin-1-yl)methyl]-3-fluorobenzonitrile (PubChem CID 79867580) has the molecular formula C14H18FN3 and a molecular weight of 247.32 g/mol. Its IUPAC name is 4-[(4-amino-3-methylpiperidin-1-yl)methyl]-3-fluorobenzonitrile.

Molecular Properties

Compound Name4-[(4-amino-3-methylpiperidin-1-yl)methyl]-3-fluorobenzonitrile
PubChem CID79867580
Molecular FormulaC14H18FN3
Molecular Weight247.32 g/mol
Exact Mass247.15
IUPAC Name4-[(4-amino-3-methylpiperidin-1-yl)methyl]-3-fluorobenzonitrile
SMILESCC1CN(Cc2ccc(C#N)cc2F)CCC1N
InChIInChI=1S/C14H18FN3/c1-10-8-18(5-4-14(10)17)9-12-3-2-11(7-16)6-13(12)15/h2-3,6,10,14H,4-5,8-9,17H2,1H3
InChIKeyOJGPYBHCSAKOJS-UHFFFAOYSA-N
XLogP1.87
TPSA53.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.32
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[(3-amino-4-methylpyrrolidin-1-yl)methyl]-3-fluorobenzonitrile
CID 103577192
2-[(4-amino-3-methylpiperidin-1-yl)methyl]-5-fluorobenzonitrile
CID 79868700
4-fluoro-3-[(3-methylpyrrolidin-1-yl)methyl]benzonitrile
CID 61224808
3-fluoro-4-[[(3S)-4-[(2S)-2-hydroxypropyl]-3-methylpiperazin-1-yl]methyl]benzonitrile
CID 100838927
3-fluoro-4-[(2-methylazetidin-1-yl)methyl]benzonitrile
CID 79687406
1-[(2-chloro-4-fluorophenyl)methyl]-3-methylpiperidin-4-amine
CID 79867288
4-(azepan-1-ylmethyl)-3-fluorobenzonitrile
CID 24711476
2-[1-[(4-cyano-2-fluorophenyl)methyl]piperidin-4-yl]acetamide
CID 56813394
4-[[(3S,4R)-3-(4-acetylpiperazin-1-yl)-4-methylpyrrolidin-1-yl]methyl]-3-fluorobenzonitrile
CID 98772775
4-[[4-(3-aminopropoxy)piperidin-1-yl]methyl]-3-fluorobenzonitrile
CID 79736873
3-fluoro-4-[[4-[(3S)-3-methylpiperidine-1-carbonyl]piperidin-1-yl]methyl]benzonitrile
CID 94064168
4-[[4-(cyanomethyl)piperazin-1-yl]methyl]-3-fluorobenzonitrile
CID 63336896

Frequently Asked Questions

What is the IUPAC name of 4-[(4-amino-3-methylpiperidin-1-yl)methyl]-3-fluorobenzonitrile?
The IUPAC name of 4-[(4-amino-3-methylpiperidin-1-yl)methyl]-3-fluorobenzonitrile (CID 79867580) is 4-[(4-amino-3-methylpiperidin-1-yl)methyl]-3-fluorobenzonitrile.
What is the SMILES notation for 4-[(4-amino-3-methylpiperidin-1-yl)methyl]-3-fluorobenzonitrile?
The canonical SMILES for 4-[(4-amino-3-methylpiperidin-1-yl)methyl]-3-fluorobenzonitrile is CC1CN(Cc2ccc(C#N)cc2F)CCC1N.
What is the InChIKey of 4-[(4-amino-3-methylpiperidin-1-yl)methyl]-3-fluorobenzonitrile?
The InChIKey is OJGPYBHCSAKOJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18FN3/c1-10-8-18(5-4-14(10)17)9-12-3-2-11(7-16)6-13(12)15/h2-3,6,10,14H,4-5,8-9,17H2,1H3.
What are the key properties of 4-[(4-amino-3-methylpiperidin-1-yl)methyl]-3-fluorobenzonitrile?
4-[(4-amino-3-methylpiperidin-1-yl)methyl]-3-fluorobenzonitrile has a molecular weight of 247.32 g/mol, XLogP of 1.87, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-amino-3-methylpiperidin-1-yl)methyl]-3-fluorobenzonitrile is sourced from PubChem (CID 79867580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).