4-[2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethyl]aniline

C14H20F3N3 — CID 62966638

IUPAC4-[2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethyl]aniline
SMILESNc1ccc(CCN2CCN(CC(F)(F)F)CC2)cc1
InChIInChI=1S/C14H20F3N3/c15-14(16,17)11-20-9-7-19(8-10-20)6-5-12-1-3-13(18)4-2-12/h1-4H,5-11,18H2
InChIKeyFAJCGWDWCHSURB-UHFFFAOYSA-N
MW287.33 g/mol
LogP1.99
Rot. Bonds4

About 4-[2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethyl]aniline

4-[2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethyl]aniline (PubChem CID 62966638) has the molecular formula C14H20F3N3 and a molecular weight of 287.33 g/mol. Its IUPAC name is 4-[2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethyl]aniline.

Molecular Properties

Compound Name4-[2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethyl]aniline
PubChem CID62966638
Molecular FormulaC14H20F3N3
Molecular Weight287.33 g/mol
Exact Mass287.16
IUPAC Name4-[2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethyl]aniline
SMILESNc1ccc(CCN2CCN(CC(F)(F)F)CC2)cc1
InChIInChI=1S/C14H20F3N3/c15-14(16,17)11-20-9-7-19(8-10-20)6-5-12-1-3-13(18)4-2-12/h1-4H,5-11,18H2
InChIKeyFAJCGWDWCHSURB-UHFFFAOYSA-N
XLogP1.99
TPSA32.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.33
LogP ≤ 51.99
H-Bond Donors ≤ 51
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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Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethyl]aniline?
The IUPAC name of 4-[2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethyl]aniline (CID 62966638) is 4-[2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethyl]aniline.
What is the SMILES notation for 4-[2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethyl]aniline?
The canonical SMILES for 4-[2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethyl]aniline is Nc1ccc(CCN2CCN(CC(F)(F)F)CC2)cc1.
What is the InChIKey of 4-[2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethyl]aniline?
The InChIKey is FAJCGWDWCHSURB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20F3N3/c15-14(16,17)11-20-9-7-19(8-10-20)6-5-12-1-3-13(18)4-2-12/h1-4H,5-11,18H2.
What are the key properties of 4-[2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethyl]aniline?
4-[2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethyl]aniline has a molecular weight of 287.33 g/mol, XLogP of 1.99, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethyl]aniline is sourced from PubChem (CID 62966638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).