3-fluoro-4-[methyl(piperidin-4-ylmethyl)amino]benzonitrile

C14H18FN3 — CID 79719509

IUPAC3-fluoro-4-[methyl(piperidin-4-ylmethyl)amino]benzonitrile
SMILESCN(CC1CCNCC1)c1ccc(C#N)cc1F
InChIInChI=1S/C14H18FN3/c1-18(10-11-4-6-17-7-5-11)14-3-2-12(9-16)8-13(14)15/h2-3,8,11,17H,4-7,10H2,1H3
InChIKeyBSIWDFCXDFVUNW-UHFFFAOYSA-N
MW247.32 g/mol
LogP2.13
Rot. Bonds3

About 3-fluoro-4-[methyl(piperidin-4-ylmethyl)amino]benzonitrile

3-fluoro-4-[methyl(piperidin-4-ylmethyl)amino]benzonitrile (PubChem CID 79719509) has the molecular formula C14H18FN3 and a molecular weight of 247.32 g/mol. Its IUPAC name is 3-fluoro-4-[methyl(piperidin-4-ylmethyl)amino]benzonitrile.

Molecular Properties

Compound Name3-fluoro-4-[methyl(piperidin-4-ylmethyl)amino]benzonitrile
PubChem CID79719509
Molecular FormulaC14H18FN3
Molecular Weight247.32 g/mol
Exact Mass247.15
IUPAC Name3-fluoro-4-[methyl(piperidin-4-ylmethyl)amino]benzonitrile
SMILESCN(CC1CCNCC1)c1ccc(C#N)cc1F
InChIInChI=1S/C14H18FN3/c1-18(10-11-4-6-17-7-5-11)14-3-2-12(9-16)8-13(14)15/h2-3,8,11,17H,4-7,10H2,1H3
InChIKeyBSIWDFCXDFVUNW-UHFFFAOYSA-N
XLogP2.13
TPSA39.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.32
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-fluoro-3-[[methyl(piperidin-4-ylmethyl)amino]methyl]benzonitrile
CID 79716463
2,5-difluoro-N-methyl-N-(piperidin-4-ylmethyl)aniline
CID 115209874
3-fluoro-4-[methyl(oxolan-2-ylmethyl)amino]benzonitrile
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4-[cyclopropyl(cyclopropylmethyl)amino]-3-fluorobenzonitrile
CID 64520153
4-[azetidin-3-yl(methyl)amino]-3-fluorobenzonitrile
CID 66182913
3-bromo-4-[piperidin-4-ylmethyl(propan-2-yl)amino]benzonitrile
CID 82809511
3-fluoro-4-[2-hydroxypropyl(methyl)amino]benzonitrile
CID 62332966
3-fluoro-4-[methyl(2-methylsulfanylethyl)amino]benzonitrile
CID 112698470
4-[[cyclobutylmethyl(methyl)amino]methyl]-3-fluorobenzonitrile
CID 62860429
2-chloro-6-[methyl(piperidin-4-ylmethyl)amino]benzonitrile
CID 79720085
3-[[methyl(piperidin-4-ylmethyl)amino]methyl]benzonitrile
CID 79707092
[4-[cyclopropylmethyl(methyl)amino]-3-fluorophenyl]methanol
CID 60984491

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-[methyl(piperidin-4-ylmethyl)amino]benzonitrile?
The IUPAC name of 3-fluoro-4-[methyl(piperidin-4-ylmethyl)amino]benzonitrile (CID 79719509) is 3-fluoro-4-[methyl(piperidin-4-ylmethyl)amino]benzonitrile.
What is the SMILES notation for 3-fluoro-4-[methyl(piperidin-4-ylmethyl)amino]benzonitrile?
The canonical SMILES for 3-fluoro-4-[methyl(piperidin-4-ylmethyl)amino]benzonitrile is CN(CC1CCNCC1)c1ccc(C#N)cc1F.
What is the InChIKey of 3-fluoro-4-[methyl(piperidin-4-ylmethyl)amino]benzonitrile?
The InChIKey is BSIWDFCXDFVUNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18FN3/c1-18(10-11-4-6-17-7-5-11)14-3-2-12(9-16)8-13(14)15/h2-3,8,11,17H,4-7,10H2,1H3.
What are the key properties of 3-fluoro-4-[methyl(piperidin-4-ylmethyl)amino]benzonitrile?
3-fluoro-4-[methyl(piperidin-4-ylmethyl)amino]benzonitrile has a molecular weight of 247.32 g/mol, XLogP of 2.13, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-[methyl(piperidin-4-ylmethyl)amino]benzonitrile is sourced from PubChem (CID 79719509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).