4-[2-(aminomethyl)-4-methylpiperazin-1-yl]-2-(trifluoromethyl)benzonitrile

C14H17F3N4 — CID 80507061

IUPAC4-[2-(aminomethyl)-4-methylpiperazin-1-yl]-2-(trifluoromethyl)benzonitrile
SMILESCN1CCN(c2ccc(C#N)c(C(F)(F)F)c2)C(CN)C1
InChIInChI=1S/C14H17F3N4/c1-20-4-5-21(12(8-19)9-20)11-3-2-10(7-18)13(6-11)14(15,16)17/h2-3,6,12H,4-5,8-9,19H2,1H3
InChIKeyJSLROYANVATYAI-UHFFFAOYSA-N
MW298.31 g/mol
LogP1.66
Rot. Bonds2

About 4-[2-(aminomethyl)-4-methylpiperazin-1-yl]-2-(trifluoromethyl)benzonitrile

4-[2-(aminomethyl)-4-methylpiperazin-1-yl]-2-(trifluoromethyl)benzonitrile (PubChem CID 80507061) has the molecular formula C14H17F3N4 and a molecular weight of 298.31 g/mol. Its IUPAC name is 4-[2-(aminomethyl)-4-methylpiperazin-1-yl]-2-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name4-[2-(aminomethyl)-4-methylpiperazin-1-yl]-2-(trifluoromethyl)benzonitrile
PubChem CID80507061
Molecular FormulaC14H17F3N4
Molecular Weight298.31 g/mol
Exact Mass298.14
IUPAC Name4-[2-(aminomethyl)-4-methylpiperazin-1-yl]-2-(trifluoromethyl)benzonitrile
SMILESCN1CCN(c2ccc(C#N)c(C(F)(F)F)c2)C(CN)C1
InChIInChI=1S/C14H17F3N4/c1-20-4-5-21(12(8-19)9-20)11-3-2-10(7-18)13(6-11)14(15,16)17/h2-3,6,12H,4-5,8-9,19H2,1H3
InChIKeyJSLROYANVATYAI-UHFFFAOYSA-N
XLogP1.66
TPSA56.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.31
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-(3-ethylmorpholin-4-yl)-2-(trifluoromethyl)benzonitrile
CID 43613334
4-[(2R,5R)-5-ethyl-2-methyl-1,3-oxazolidin-3-yl]-2-(trifluoromethyl)benzonitrile
CID 126610996
2-(trifluoromethyl)-4-(2,3,5-trimethylpiperidin-1-yl)benzonitrile
CID 114593225
4-[(2S)-2-methylpiperazin-1-yl]-2-(trifluoromethyl)benzonitrile
CID 169220753
4-[4-(hydroxymethyl)piperidin-1-yl]-2-(trifluoromethyl)benzonitrile
CID 43320702
4-[(2S,3S)-3-(2-hydroxypropan-2-yl)-2-methylpyrrolidin-1-yl]-2-(trifluoromethyl)benzonitrile
CID 59370518
4-[(3R)-4-(4-hydroxyphenyl)-3-methylpiperazin-1-yl]-2-(trifluoromethyl)benzonitrile
CID 168992767
4-[2-(1-aminoethyl)morpholin-4-yl]-2-(trifluoromethyl)benzonitrile
CID 115315825
[1-[5-bromo-3-(trifluoromethyl)-2-pyridinyl]-4-methylpiperazin-2-yl]methanamine
CID 106796604
4-(azepan-1-yl)-2-(trifluoromethyl)benzonitrile
CID 43320619
4-[methyl-[(1-methylpyrrolidin-3-yl)methyl]amino]-2-(trifluoromethyl)benzonitrile
CID 63274111
4-(3,6-dihydro-2H-pyridin-1-yl)-2-(trifluoromethyl)benzonitrile
CID 115969562

Frequently Asked Questions

What is the IUPAC name of 4-[2-(aminomethyl)-4-methylpiperazin-1-yl]-2-(trifluoromethyl)benzonitrile?
The IUPAC name of 4-[2-(aminomethyl)-4-methylpiperazin-1-yl]-2-(trifluoromethyl)benzonitrile (CID 80507061) is 4-[2-(aminomethyl)-4-methylpiperazin-1-yl]-2-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 4-[2-(aminomethyl)-4-methylpiperazin-1-yl]-2-(trifluoromethyl)benzonitrile?
The canonical SMILES for 4-[2-(aminomethyl)-4-methylpiperazin-1-yl]-2-(trifluoromethyl)benzonitrile is CN1CCN(c2ccc(C#N)c(C(F)(F)F)c2)C(CN)C1.
What is the InChIKey of 4-[2-(aminomethyl)-4-methylpiperazin-1-yl]-2-(trifluoromethyl)benzonitrile?
The InChIKey is JSLROYANVATYAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F3N4/c1-20-4-5-21(12(8-19)9-20)11-3-2-10(7-18)13(6-11)14(15,16)17/h2-3,6,12H,4-5,8-9,19H2,1H3.
What are the key properties of 4-[2-(aminomethyl)-4-methylpiperazin-1-yl]-2-(trifluoromethyl)benzonitrile?
4-[2-(aminomethyl)-4-methylpiperazin-1-yl]-2-(trifluoromethyl)benzonitrile has a molecular weight of 298.31 g/mol, XLogP of 1.66, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(aminomethyl)-4-methylpiperazin-1-yl]-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 80507061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).