4-(3-fluoroanilino)-2-methylpiperidine-4-carbonitrile

C13H16FN3 — CID 68663847

IUPAC4-(3-fluoroanilino)-2-methylpiperidine-4-carbonitrile
SMILESCC1CC(C#N)(Nc2cccc(F)c2)CCN1
InChIInChI=1S/C13H16FN3/c1-10-8-13(9-15,5-6-16-10)17-12-4-2-3-11(14)7-12/h2-4,7,10,16-17H,5-6,8H2,1H3
InChIKeyYXVQDKBVPPUUEN-UHFFFAOYSA-N
MW233.29 g/mol
LogP2.27
Rot. Bonds2

About 4-(3-fluoroanilino)-2-methylpiperidine-4-carbonitrile

4-(3-fluoroanilino)-2-methylpiperidine-4-carbonitrile (PubChem CID 68663847) has the molecular formula C13H16FN3 and a molecular weight of 233.29 g/mol. Its IUPAC name is 4-(3-fluoroanilino)-2-methylpiperidine-4-carbonitrile.

Molecular Properties

Compound Name4-(3-fluoroanilino)-2-methylpiperidine-4-carbonitrile
PubChem CID68663847
Molecular FormulaC13H16FN3
Molecular Weight233.29 g/mol
Exact Mass233.13
IUPAC Name4-(3-fluoroanilino)-2-methylpiperidine-4-carbonitrile
SMILESCC1CC(C#N)(Nc2cccc(F)c2)CCN1
InChIInChI=1S/C13H16FN3/c1-10-8-13(9-15,5-6-16-10)17-12-4-2-3-11(14)7-12/h2-4,7,10,16-17H,5-6,8H2,1H3
InChIKeyYXVQDKBVPPUUEN-UHFFFAOYSA-N
XLogP2.27
TPSA47.85 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.29
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2S,4R)-4-cyano-4-(3-fluoroanilino)-2-methylpiperidine-1-carboxylic acid
CID 69409369
1-(3-fluoroanilino)-3,3,5,5-tetramethylcyclohexane-1-carbonitrile
CID 115999177
8-(3-fluoroanilino)spiro[4.5]decane-8-carbonitrile
CID 114818285
1-(3-fluoroanilino)-2,4,4-trimethylcyclohexane-1-carbonitrile
CID 81320438
4-(3-fluoroanilino)-1,1-dioxothiane-4-carbonitrile
CID 54982863
1-cyclopropyl-3-(3-fluoroanilino)pyrrolidine-3-carbonitrile
CID 55139666
benzyl (2S,4R)-4-cyano-4-(3-fluoroanilino)-2-methylpiperidine-1-carboxylate
CID 57475597
benzyl (2S)-4-cyano-4-(3-fluoroanilino)-2-methylpiperidine-1-carboxylate
CID 66930475
4-(3-fluorophenyl)-2-methylpiperidin-4-ol
CID 83820643
4-(4-fluoroanilino)piperidine-4-carbonitrile
CID 61244283
1-(3-methoxyanilino)-3-methylcyclohexane-1-carbonitrile
CID 54887116
[4-(3-fluoroanilino)piperidin-4-yl]methanol
CID 61243193

Frequently Asked Questions

What is the IUPAC name of 4-(3-fluoroanilino)-2-methylpiperidine-4-carbonitrile?
The IUPAC name of 4-(3-fluoroanilino)-2-methylpiperidine-4-carbonitrile (CID 68663847) is 4-(3-fluoroanilino)-2-methylpiperidine-4-carbonitrile.
What is the SMILES notation for 4-(3-fluoroanilino)-2-methylpiperidine-4-carbonitrile?
The canonical SMILES for 4-(3-fluoroanilino)-2-methylpiperidine-4-carbonitrile is CC1CC(C#N)(Nc2cccc(F)c2)CCN1.
What is the InChIKey of 4-(3-fluoroanilino)-2-methylpiperidine-4-carbonitrile?
The InChIKey is YXVQDKBVPPUUEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FN3/c1-10-8-13(9-15,5-6-16-10)17-12-4-2-3-11(14)7-12/h2-4,7,10,16-17H,5-6,8H2,1H3.
What are the key properties of 4-(3-fluoroanilino)-2-methylpiperidine-4-carbonitrile?
4-(3-fluoroanilino)-2-methylpiperidine-4-carbonitrile has a molecular weight of 233.29 g/mol, XLogP of 2.27, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-fluoroanilino)-2-methylpiperidine-4-carbonitrile is sourced from PubChem (CID 68663847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).