3-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]aniline

C19H22F3N3 — CID 20763915

IUPAC3-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]aniline
SMILESNc1cccc(CCN2CCN(c3cccc(C(F)(F)F)c3)CC2)c1
InChIInChI=1S/C19H22F3N3/c20-19(21,22)16-4-2-6-18(14-16)25-11-9-24(10-12-25)8-7-15-3-1-5-17(23)13-15/h1-6,13-14H,7-12,23H2
InChIKeyRPESUAWYAQFNSQ-UHFFFAOYSA-N
MW349.40 g/mol
LogP3.65
Rot. Bonds4

About 3-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]aniline

3-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]aniline (PubChem CID 20763915) has the molecular formula C19H22F3N3 and a molecular weight of 349.40 g/mol. Its IUPAC name is 3-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]aniline.

Molecular Properties

Compound Name3-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]aniline
PubChem CID20763915
Molecular FormulaC19H22F3N3
Molecular Weight349.40 g/mol
Exact Mass349.18
IUPAC Name3-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]aniline
SMILESNc1cccc(CCN2CCN(c3cccc(C(F)(F)F)c3)CC2)c1
InChIInChI=1S/C19H22F3N3/c20-19(21,22)16-4-2-6-18(14-16)25-11-9-24(10-12-25)8-7-15-3-1-5-17(23)13-15/h1-6,13-14H,7-12,23H2
InChIKeyRPESUAWYAQFNSQ-UHFFFAOYSA-N
XLogP3.65
TPSA32.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.40
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]aniline?
The IUPAC name of 3-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]aniline (CID 20763915) is 3-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]aniline.
What is the SMILES notation for 3-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]aniline?
The canonical SMILES for 3-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]aniline is Nc1cccc(CCN2CCN(c3cccc(C(F)(F)F)c3)CC2)c1.
What is the InChIKey of 3-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]aniline?
The InChIKey is RPESUAWYAQFNSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22F3N3/c20-19(21,22)16-4-2-6-18(14-16)25-11-9-24(10-12-25)8-7-15-3-1-5-17(23)13-15/h1-6,13-14H,7-12,23H2.
What are the key properties of 3-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]aniline?
3-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]aniline has a molecular weight of 349.40 g/mol, XLogP of 3.65, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]aniline is sourced from PubChem (CID 20763915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).