6-(dimethylamino)-3-fluoro-4-piperazin-1-ylcyclohexa-1,5-diene-1-carbonitrile

C13H19FN4 — CID 163768903

IUPAC6-(dimethylamino)-3-fluoro-4-piperazin-1-ylcyclohexa-1,5-diene-1-carbonitrile
SMILESCN(C)C1=CC(N2CCNCC2)C(F)C=C1C#N
InChIInChI=1S/C13H19FN4/c1-17(2)12-8-13(11(14)7-10(12)9-15)18-5-3-16-4-6-18/h7-8,11,13,16H,3-6H2,1-2H3
InChIKeyMETDJLNOROUNLC-UHFFFAOYSA-N
MW250.32 g/mol
LogP0.51
Rot. Bonds2

About 6-(dimethylamino)-3-fluoro-4-piperazin-1-ylcyclohexa-1,5-diene-1-carbonitrile

6-(dimethylamino)-3-fluoro-4-piperazin-1-ylcyclohexa-1,5-diene-1-carbonitrile (PubChem CID 163768903) has the molecular formula C13H19FN4 and a molecular weight of 250.32 g/mol. Its IUPAC name is 6-(dimethylamino)-3-fluoro-4-piperazin-1-ylcyclohexa-1,5-diene-1-carbonitrile.

Molecular Properties

Compound Name6-(dimethylamino)-3-fluoro-4-piperazin-1-ylcyclohexa-1,5-diene-1-carbonitrile
PubChem CID163768903
Molecular FormulaC13H19FN4
Molecular Weight250.32 g/mol
Exact Mass250.16
IUPAC Name6-(dimethylamino)-3-fluoro-4-piperazin-1-ylcyclohexa-1,5-diene-1-carbonitrile
SMILESCN(C)C1=CC(N2CCNCC2)C(F)C=C1C#N
InChIInChI=1S/C13H19FN4/c1-17(2)12-8-13(11(14)7-10(12)9-15)18-5-3-16-4-6-18/h7-8,11,13,16H,3-6H2,1-2H3
InChIKeyMETDJLNOROUNLC-UHFFFAOYSA-N
XLogP0.51
TPSA42.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.32
LogP ≤ 50.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[2,6-Dimethyl-1-(2-piperazin-1-ylethyl)pyridin-4-ylidene]propanedinitrile
CID 3655440
(1S)-3-fluoro-4-(3-methylpiperazin-1-yl)cyclohexa-2,4-dien-1-amine
CID 89473881
3-Fluoro-4-(3-methylpiperazin-1-yl)cyclohexa-2,4-dien-1-amine
CID 89473979
(1S)-3-fluoro-4-piperazin-1-ylcyclohexa-2,4-dien-1-amine
CID 89473983
1-(2-Fluorohexa-1,3-dien-3-yl)-3-methylpiperazine
CID 123503621
(3E)-4-fluoro-2-methylidene-5-[methyl-[2-(methylamino)ethyl]amino]hexa-3,5-dienenitrile
CID 142959114
2-Ethylidene-3-piperazin-1-ylpent-3-enenitrile
CID 123164348
6-Piperazin-1-ylcyclohexa-1,5-diene-1-carbonitrile
CID 142349281
ethene;(E)-2-methylidene-3-piperazin-1-ylpent-3-enenitrile
CID 142349299
2-(3-Methylpiperazin-1-yl)cyclohexa-1,5-diene-1-carbonitrile
CID 142349322
4-[4-(6-amino-7-ethyl-3-methyl-2,7-dihydro-1H-azepin-4-yl)piperazin-1-yl]butanenitrile
CID 143378403
1-(6-Methylcyclohexa-1,5-dien-1-yl)piperazine
CID 144514284

Frequently Asked Questions

What is the IUPAC name of 6-(dimethylamino)-3-fluoro-4-piperazin-1-ylcyclohexa-1,5-diene-1-carbonitrile?
The IUPAC name of 6-(dimethylamino)-3-fluoro-4-piperazin-1-ylcyclohexa-1,5-diene-1-carbonitrile (CID 163768903) is 6-(dimethylamino)-3-fluoro-4-piperazin-1-ylcyclohexa-1,5-diene-1-carbonitrile.
What is the SMILES notation for 6-(dimethylamino)-3-fluoro-4-piperazin-1-ylcyclohexa-1,5-diene-1-carbonitrile?
The canonical SMILES for 6-(dimethylamino)-3-fluoro-4-piperazin-1-ylcyclohexa-1,5-diene-1-carbonitrile is CN(C)C1=CC(N2CCNCC2)C(F)C=C1C#N.
What is the InChIKey of 6-(dimethylamino)-3-fluoro-4-piperazin-1-ylcyclohexa-1,5-diene-1-carbonitrile?
The InChIKey is METDJLNOROUNLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19FN4/c1-17(2)12-8-13(11(14)7-10(12)9-15)18-5-3-16-4-6-18/h7-8,11,13,16H,3-6H2,1-2H3.
What are the key properties of 6-(dimethylamino)-3-fluoro-4-piperazin-1-ylcyclohexa-1,5-diene-1-carbonitrile?
6-(dimethylamino)-3-fluoro-4-piperazin-1-ylcyclohexa-1,5-diene-1-carbonitrile has a molecular weight of 250.32 g/mol, XLogP of 0.51, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(dimethylamino)-3-fluoro-4-piperazin-1-ylcyclohexa-1,5-diene-1-carbonitrile is sourced from PubChem (CID 163768903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).