4-[2-[2-piperazin-1-yl-6-(trifluoromethyl)phenyl]ethyl]aniline

C19H22F3N3 — CID 20977352

IUPAC4-[2-[2-piperazin-1-yl-6-(trifluoromethyl)phenyl]ethyl]aniline
SMILESNc1ccc(CCc2c(N3CCNCC3)cccc2C(F)(F)F)cc1
InChIInChI=1S/C19H22F3N3/c20-19(21,22)17-2-1-3-18(25-12-10-24-11-13-25)16(17)9-6-14-4-7-15(23)8-5-14/h1-5,7-8,24H,6,9-13,23H2
InChIKeyDMDSXOUBQYYAJK-UHFFFAOYSA-N
MW349.40 g/mol
LogP3.48
Rot. Bonds4

About 4-[2-[2-piperazin-1-yl-6-(trifluoromethyl)phenyl]ethyl]aniline

4-[2-[2-piperazin-1-yl-6-(trifluoromethyl)phenyl]ethyl]aniline (PubChem CID 20977352) has the molecular formula C19H22F3N3 and a molecular weight of 349.40 g/mol. Its IUPAC name is 4-[2-[2-piperazin-1-yl-6-(trifluoromethyl)phenyl]ethyl]aniline.

Molecular Properties

Compound Name4-[2-[2-piperazin-1-yl-6-(trifluoromethyl)phenyl]ethyl]aniline
PubChem CID20977352
Molecular FormulaC19H22F3N3
Molecular Weight349.40 g/mol
Exact Mass349.18
IUPAC Name4-[2-[2-piperazin-1-yl-6-(trifluoromethyl)phenyl]ethyl]aniline
SMILESNc1ccc(CCc2c(N3CCNCC3)cccc2C(F)(F)F)cc1
InChIInChI=1S/C19H22F3N3/c20-19(21,22)17-2-1-3-18(25-12-10-24-11-13-25)16(17)9-6-14-4-7-15(23)8-5-14/h1-5,7-8,24H,6,9-13,23H2
InChIKeyDMDSXOUBQYYAJK-UHFFFAOYSA-N
XLogP3.48
TPSA41.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.40
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

1-(3-(Trifluoromethyl)phenyl)piperazine
CID 4296
N-(1-Naphthyl)ethylenediamine
CID 15107
LY-165163
CID 121930
1-(1-Naphthyl)piperazine
CID 1342
1-(Naphthalen-2-yl)piperazine
CID 2760172
TFMPP hydrochloride
CID 3084246
1-(1-Naphthyl)piperazine hydrochloride
CID 2737391
Despropionyl meta-fluorofentanyl
CID 23741730
2-(4-Methylpiperazin-1-yl)-5-(trifluoromethyl)aniline
CID 693288
1-(2,3-Xylyl)piperazine
CID 70541
1-(3,4-Xylyl)piperazine
CID 2723782
Desmethylmianserin
CID 115194

Frequently Asked Questions

What is the IUPAC name of 4-[2-[2-piperazin-1-yl-6-(trifluoromethyl)phenyl]ethyl]aniline?
The IUPAC name of 4-[2-[2-piperazin-1-yl-6-(trifluoromethyl)phenyl]ethyl]aniline (CID 20977352) is 4-[2-[2-piperazin-1-yl-6-(trifluoromethyl)phenyl]ethyl]aniline.
What is the SMILES notation for 4-[2-[2-piperazin-1-yl-6-(trifluoromethyl)phenyl]ethyl]aniline?
The canonical SMILES for 4-[2-[2-piperazin-1-yl-6-(trifluoromethyl)phenyl]ethyl]aniline is Nc1ccc(CCc2c(N3CCNCC3)cccc2C(F)(F)F)cc1.
What is the InChIKey of 4-[2-[2-piperazin-1-yl-6-(trifluoromethyl)phenyl]ethyl]aniline?
The InChIKey is DMDSXOUBQYYAJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22F3N3/c20-19(21,22)17-2-1-3-18(25-12-10-24-11-13-25)16(17)9-6-14-4-7-15(23)8-5-14/h1-5,7-8,24H,6,9-13,23H2.
What are the key properties of 4-[2-[2-piperazin-1-yl-6-(trifluoromethyl)phenyl]ethyl]aniline?
4-[2-[2-piperazin-1-yl-6-(trifluoromethyl)phenyl]ethyl]aniline has a molecular weight of 349.40 g/mol, XLogP of 3.48, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[2-piperazin-1-yl-6-(trifluoromethyl)phenyl]ethyl]aniline is sourced from PubChem (CID 20977352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).