3-[(2-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)aniline

C13H18F3N3 — CID 23155130

IUPAC3-[(2-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)aniline
SMILESCC1CNCCN1Cc1cc(N)cc(C(F)(F)F)c1
InChIInChI=1S/C13H18F3N3/c1-9-7-18-2-3-19(9)8-10-4-11(13(14,15)16)6-12(17)5-10/h4-6,9,18H,2-3,7-8,17H2,1H3
InChIKeyBUSWUUPDDPGOAW-UHFFFAOYSA-N
MW273.30 g/mol
LogP2.08
Rot. Bonds2

About 3-[(2-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)aniline

3-[(2-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)aniline (PubChem CID 23155130) has the molecular formula C13H18F3N3 and a molecular weight of 273.30 g/mol. Its IUPAC name is 3-[(2-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)aniline.

Molecular Properties

Compound Name3-[(2-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)aniline
PubChem CID23155130
Molecular FormulaC13H18F3N3
Molecular Weight273.30 g/mol
Exact Mass273.15
IUPAC Name3-[(2-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)aniline
SMILESCC1CNCCN1Cc1cc(N)cc(C(F)(F)F)c1
InChIInChI=1S/C13H18F3N3/c1-9-7-18-2-3-19(9)8-10-4-11(13(14,15)16)6-12(17)5-10/h4-6,9,18H,2-3,7-8,17H2,1H3
InChIKeyBUSWUUPDDPGOAW-UHFFFAOYSA-N
XLogP2.08
TPSA41.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.30
LogP ≤ 52.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

(2R)-1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-methylpiperazine
CID 95656913
(2S)-1-[[3-chloro-5-(trifluoromethyl)phenyl]methyl]-2-methylpiperazine
CID 120839203
(2R)-1-[[3-chloro-5-(trifluoromethyl)phenyl]methyl]-2-methylpiperazine;hydrochloride
CID 120839392
2-methyl-1-[[4-(trifluoromethyl)phenyl]methyl]piperazine
CID 50999929
(2R,6S)-1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2,6-dimethylpiperazine
CID 150641792
(2S)-2-methyl-1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]piperazine
CID 168510113
(2S)-2-methyl-1-(pyridin-4-ylmethyl)piperazine
CID 82756317
3-[(4-ethylpiperazin-1-yl)methyl]-5-(trifluoromethyl)aniline
CID 58659410
1-[(4-iodophenyl)methyl]-2-methylpiperazine;hydrochloride
CID 119916408
(2R)-1-[(4-tert-butyl-2,6-dimethylphenyl)methyl]-2-methylpiperazine
CID 82761273
(2S)-1-[(2-chloro-4-pyridinyl)methyl]-2-methylpiperazine
CID 82705581
1-[3,5-bis(trifluoromethyl)phenyl]-2-methylpiperazine
CID 72985887

Frequently Asked Questions

What is the IUPAC name of 3-[(2-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)aniline?
The IUPAC name of 3-[(2-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)aniline (CID 23155130) is 3-[(2-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)aniline.
What is the SMILES notation for 3-[(2-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)aniline?
The canonical SMILES for 3-[(2-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)aniline is CC1CNCCN1Cc1cc(N)cc(C(F)(F)F)c1.
What is the InChIKey of 3-[(2-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)aniline?
The InChIKey is BUSWUUPDDPGOAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F3N3/c1-9-7-18-2-3-19(9)8-10-4-11(13(14,15)16)6-12(17)5-10/h4-6,9,18H,2-3,7-8,17H2,1H3.
What are the key properties of 3-[(2-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)aniline?
3-[(2-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)aniline has a molecular weight of 273.30 g/mol, XLogP of 2.08, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)aniline is sourced from PubChem (CID 23155130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).