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

C13H14F3N3 — CID 169220753

IUPAC4-[(2S)-2-methylpiperazin-1-yl]-2-(trifluoromethyl)benzonitrile
SMILESC[C@H]1CNCCN1c1ccc(C#N)c(C(F)(F)F)c1
InChIInChI=1S/C13H14F3N3/c1-9-8-18-4-5-19(9)11-3-2-10(7-17)12(6-11)13(14,15)16/h2-3,6,9,18H,4-5,8H2,1H3/t9-/m0/s1
InChIKeyGGWUVDPHMQZODB-VIFPVBQESA-N
MW269.27 g/mol
LogP2.38
Rot. Bonds1

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

4-[(2S)-2-methylpiperazin-1-yl]-2-(trifluoromethyl)benzonitrile (PubChem CID 169220753) has the molecular formula C13H14F3N3 and a molecular weight of 269.27 g/mol. Its IUPAC name is 4-[(2S)-2-methylpiperazin-1-yl]-2-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name4-[(2S)-2-methylpiperazin-1-yl]-2-(trifluoromethyl)benzonitrile
PubChem CID169220753
Molecular FormulaC13H14F3N3
Molecular Weight269.27 g/mol
Exact Mass269.11
IUPAC Name4-[(2S)-2-methylpiperazin-1-yl]-2-(trifluoromethyl)benzonitrile
SMILESC[C@H]1CNCCN1c1ccc(C#N)c(C(F)(F)F)c1
InChIInChI=1S/C13H14F3N3/c1-9-8-18-4-5-19(9)11-3-2-10(7-17)12(6-11)13(14,15)16/h2-3,6,9,18H,4-5,8H2,1H3/t9-/m0/s1
InChIKeyGGWUVDPHMQZODB-VIFPVBQESA-N
XLogP2.38
TPSA39.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.27
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[4-bromo-3-(trifluoromethyl)phenyl]-2-methylpiperazine
CID 64931337
2-chloro-4-(2-methylpiperazin-1-yl)benzonitrile;ethane
CID 156712040
4-piperazin-1-yl-2-(trifluoromethyl)benzonitrile;hydrochloride
CID 11403582
2-(trifluoromethyl)-4-(2,3,5-trimethylpiperidin-1-yl)benzonitrile
CID 114593225
2-methyl-1-[4-(trifluoromethyl)phenyl]piperazine;hydrochloride
CID 69041767
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
1-[3,5-bis(trifluoromethyl)phenyl]-2-methylpiperazine
CID 72985887
2-[(3S)-3-hydroxypyrrolidin-1-yl]-5-[(2S)-2-methylpiperazin-1-yl]benzonitrile;dihydrochloride
CID 53385331
4-[(2R,5R)-5-ethyl-2-methyl-1,3-oxazolidin-3-yl]-2-(trifluoromethyl)benzonitrile
CID 126610996
(2S)-1-(4-fluoro-3-methylphenyl)-2-methylpiperazine
CID 121448830
5-methyl-2-[(2S)-2-methylpiperazin-1-yl]benzonitrile
CID 155201479

Frequently Asked Questions

What is the IUPAC name of 4-[(2S)-2-methylpiperazin-1-yl]-2-(trifluoromethyl)benzonitrile?
The IUPAC name of 4-[(2S)-2-methylpiperazin-1-yl]-2-(trifluoromethyl)benzonitrile (CID 169220753) is 4-[(2S)-2-methylpiperazin-1-yl]-2-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 4-[(2S)-2-methylpiperazin-1-yl]-2-(trifluoromethyl)benzonitrile?
The canonical SMILES for 4-[(2S)-2-methylpiperazin-1-yl]-2-(trifluoromethyl)benzonitrile is C[C@H]1CNCCN1c1ccc(C#N)c(C(F)(F)F)c1.
What is the InChIKey of 4-[(2S)-2-methylpiperazin-1-yl]-2-(trifluoromethyl)benzonitrile?
The InChIKey is GGWUVDPHMQZODB-VIFPVBQESA-N. The full InChI is InChI=1S/C13H14F3N3/c1-9-8-18-4-5-19(9)11-3-2-10(7-17)12(6-11)13(14,15)16/h2-3,6,9,18H,4-5,8H2,1H3/t9-/m0/s1.
What are the key properties of 4-[(2S)-2-methylpiperazin-1-yl]-2-(trifluoromethyl)benzonitrile?
4-[(2S)-2-methylpiperazin-1-yl]-2-(trifluoromethyl)benzonitrile has a molecular weight of 269.27 g/mol, XLogP of 2.38, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S)-2-methylpiperazin-1-yl]-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 169220753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).