2-[3-(4-methylpiperazin-1-yl)propyl]-4-(trifluoromethoxy)aniline

C15H22F3N3O — CID 170863398

IUPAC2-[3-(4-methylpiperazin-1-yl)propyl]-4-(trifluoromethoxy)aniline
SMILESCN1CCN(CCCc2cc(OC(F)(F)F)ccc2N)CC1
InChIInChI=1S/C15H22F3N3O/c1-20-7-9-21(10-8-20)6-2-3-12-11-13(4-5-14(12)19)22-15(16,17)18/h4-5,11H,2-3,6-10,19H2,1H3
InChIKeySESAICGIFLEJEX-UHFFFAOYSA-N
MW317.35 g/mol
LogP2.35
Rot. Bonds5

About 2-[3-(4-methylpiperazin-1-yl)propyl]-4-(trifluoromethoxy)aniline

2-[3-(4-methylpiperazin-1-yl)propyl]-4-(trifluoromethoxy)aniline (PubChem CID 170863398) has the molecular formula C15H22F3N3O and a molecular weight of 317.35 g/mol. Its IUPAC name is 2-[3-(4-methylpiperazin-1-yl)propyl]-4-(trifluoromethoxy)aniline.

Molecular Properties

Compound Name2-[3-(4-methylpiperazin-1-yl)propyl]-4-(trifluoromethoxy)aniline
PubChem CID170863398
Molecular FormulaC15H22F3N3O
Molecular Weight317.35 g/mol
Exact Mass317.17
IUPAC Name2-[3-(4-methylpiperazin-1-yl)propyl]-4-(trifluoromethoxy)aniline
SMILESCN1CCN(CCCc2cc(OC(F)(F)F)ccc2N)CC1
InChIInChI=1S/C15H22F3N3O/c1-20-7-9-21(10-8-20)6-2-3-12-11-13(4-5-14(12)19)22-15(16,17)18/h4-5,11H,2-3,6-10,19H2,1H3
InChIKeySESAICGIFLEJEX-UHFFFAOYSA-N
XLogP2.35
TPSA41.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.35
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(3-aminopropyl)-4-(trifluoromethoxy)aniline
CID 170867746
1-[3-[2-bromo-5-(trifluoromethoxy)phenoxy]propyl]-4-methylpiperazine
CID 171115502
1-[3-(2,5-dimethoxyphenyl)propyl]-4-methylpiperazine
CID 170862265
2-(bromomethyl)-4-(trifluoromethoxy)aniline
CID 119013247
1-[2-[2-bromo-4-(trifluoromethoxy)phenoxy]ethyl]-4-methylpiperazine
CID 171115656
1-methyl-4-[3-[2-(trifluoromethyl)phenyl]propyl]piperazine
CID 170862295
1-methyl-4-[[(2S,5R)-5-[[4-(trifluoromethoxy)phenyl]methyl]oxolan-2-yl]methyl]piperazine
CID 133134797
1-methyl-4-[3-(2,3,4,5-tetrafluorophenyl)propyl]piperazine
CID 170862462
1-[3-[4-chloro-2-(trifluoromethyl)phenyl]propyl]-4-methylpiperazine
CID 170862929
4-[3-(4-methylpiperazin-1-yl)propoxy]aniline
CID 22124604
1-[3-[2-bromo-5-(trifluoromethoxy)phenoxy]propyl]pyrrolidine
CID 171115484
1-methyl-4-[3-[2-(trifluoromethylsulfanyl)phenyl]propyl]piperazine
CID 170863077

Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-methylpiperazin-1-yl)propyl]-4-(trifluoromethoxy)aniline?
The IUPAC name of 2-[3-(4-methylpiperazin-1-yl)propyl]-4-(trifluoromethoxy)aniline (CID 170863398) is 2-[3-(4-methylpiperazin-1-yl)propyl]-4-(trifluoromethoxy)aniline.
What is the SMILES notation for 2-[3-(4-methylpiperazin-1-yl)propyl]-4-(trifluoromethoxy)aniline?
The canonical SMILES for 2-[3-(4-methylpiperazin-1-yl)propyl]-4-(trifluoromethoxy)aniline is CN1CCN(CCCc2cc(OC(F)(F)F)ccc2N)CC1.
What is the InChIKey of 2-[3-(4-methylpiperazin-1-yl)propyl]-4-(trifluoromethoxy)aniline?
The InChIKey is SESAICGIFLEJEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22F3N3O/c1-20-7-9-21(10-8-20)6-2-3-12-11-13(4-5-14(12)19)22-15(16,17)18/h4-5,11H,2-3,6-10,19H2,1H3.
What are the key properties of 2-[3-(4-methylpiperazin-1-yl)propyl]-4-(trifluoromethoxy)aniline?
2-[3-(4-methylpiperazin-1-yl)propyl]-4-(trifluoromethoxy)aniline has a molecular weight of 317.35 g/mol, XLogP of 2.35, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-methylpiperazin-1-yl)propyl]-4-(trifluoromethoxy)aniline is sourced from PubChem (CID 170863398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).