[2-[4-(2-aminoethyl)anilino]-1-phenylethyl] 2,2,2-trifluoroacetate

C18H19F3N2O2 — CID 57120859

IUPAC[2-[4-(2-aminoethyl)anilino]-1-phenylethyl] 2,2,2-trifluoroacetate
SMILESNCCc1ccc(NCC(OC(=O)C(F)(F)F)c2ccccc2)cc1
InChIInChI=1S/C18H19F3N2O2/c19-18(20,21)17(24)25-16(14-4-2-1-3-5-14)12-23-15-8-6-13(7-9-15)10-11-22/h1-9,16,23H,10-12,22H2
InChIKeyHTLLISHMNPHKKY-UHFFFAOYSA-N
MW352.36 g/mol
LogP3.45
Rot. Bonds7

About [2-[4-(2-aminoethyl)anilino]-1-phenylethyl] 2,2,2-trifluoroacetate

[2-[4-(2-aminoethyl)anilino]-1-phenylethyl] 2,2,2-trifluoroacetate (PubChem CID 57120859) has the molecular formula C18H19F3N2O2 and a molecular weight of 352.36 g/mol. Its IUPAC name is [2-[4-(2-aminoethyl)anilino]-1-phenylethyl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[2-[4-(2-aminoethyl)anilino]-1-phenylethyl] 2,2,2-trifluoroacetate
PubChem CID57120859
Molecular FormulaC18H19F3N2O2
Molecular Weight352.36 g/mol
Exact Mass352.14
IUPAC Name[2-[4-(2-aminoethyl)anilino]-1-phenylethyl] 2,2,2-trifluoroacetate
SMILESNCCc1ccc(NCC(OC(=O)C(F)(F)F)c2ccccc2)cc1
InChIInChI=1S/C18H19F3N2O2/c19-18(20,21)17(24)25-16(14-4-2-1-3-5-14)12-23-15-8-6-13(7-9-15)10-11-22/h1-9,16,23H,10-12,22H2
InChIKeyHTLLISHMNPHKKY-UHFFFAOYSA-N
XLogP3.45
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.36
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [2-[4-(2-aminoethyl)anilino]-1-phenylethyl] 2,2,2-trifluoroacetate?
The IUPAC name of [2-[4-(2-aminoethyl)anilino]-1-phenylethyl] 2,2,2-trifluoroacetate (CID 57120859) is [2-[4-(2-aminoethyl)anilino]-1-phenylethyl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [2-[4-(2-aminoethyl)anilino]-1-phenylethyl] 2,2,2-trifluoroacetate?
The canonical SMILES for [2-[4-(2-aminoethyl)anilino]-1-phenylethyl] 2,2,2-trifluoroacetate is NCCc1ccc(NCC(OC(=O)C(F)(F)F)c2ccccc2)cc1.
What is the InChIKey of [2-[4-(2-aminoethyl)anilino]-1-phenylethyl] 2,2,2-trifluoroacetate?
The InChIKey is HTLLISHMNPHKKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19F3N2O2/c19-18(20,21)17(24)25-16(14-4-2-1-3-5-14)12-23-15-8-6-13(7-9-15)10-11-22/h1-9,16,23H,10-12,22H2.
What are the key properties of [2-[4-(2-aminoethyl)anilino]-1-phenylethyl] 2,2,2-trifluoroacetate?
[2-[4-(2-aminoethyl)anilino]-1-phenylethyl] 2,2,2-trifluoroacetate has a molecular weight of 352.36 g/mol, XLogP of 3.45, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(2-aminoethyl)anilino]-1-phenylethyl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 57120859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).