3-[3-[2-[[3-(4-chlorophenoxy)phenyl]methylamino]ethyl]phenoxy]-N,N-dimethylpropan-1-amine;2,2,2-trifluoroacetic acid

C28H32ClF3N2O4 — CID 44534289

IUPAC3-[3-[2-[[3-(4-chlorophenoxy)phenyl]methylamino]ethyl]phenoxy]-N,N-dimethylpropan-1-amine;2,2,2-trifluoroacetic acid
SMILESCN(C)CCCOc1cccc(CCNCc2cccc(Oc3ccc(Cl)cc3)c2)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C26H31ClN2O2.C2HF3O2/c1-29(2)16-5-17-30-25-8-3-6-21(18-25)14-15-28-20-22-7-4-9-26(19-22)31-24-12-10-23(27)11-13-24;3-2(4,5)1(6)7/h3-4,6-13,18-19,28H,5,14-17,20H2,1-2H3;(H,6,7)
InChIKeyBNWJLPYTXIIPFS-UHFFFAOYSA-N
MW553.02 g/mol
LogP6.43
Rot. Bonds12

About 3-[3-[2-[[3-(4-chlorophenoxy)phenyl]methylamino]ethyl]phenoxy]-N,N-dimethylpropan-1-amine;2,2,2-trifluoroacetic acid

3-[3-[2-[[3-(4-chlorophenoxy)phenyl]methylamino]ethyl]phenoxy]-N,N-dimethylpropan-1-amine;2,2,2-trifluoroacetic acid (PubChem CID 44534289) has the molecular formula C28H32ClF3N2O4 and a molecular weight of 553.02 g/mol. Its IUPAC name is 3-[3-[2-[[3-(4-chlorophenoxy)phenyl]methylamino]ethyl]phenoxy]-N,N-dimethylpropan-1-amine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3-[3-[2-[[3-(4-chlorophenoxy)phenyl]methylamino]ethyl]phenoxy]-N,N-dimethylpropan-1-amine;2,2,2-trifluoroacetic acid
PubChem CID44534289
Molecular FormulaC28H32ClF3N2O4
Molecular Weight553.02 g/mol
Exact Mass552.20
IUPAC Name3-[3-[2-[[3-(4-chlorophenoxy)phenyl]methylamino]ethyl]phenoxy]-N,N-dimethylpropan-1-amine;2,2,2-trifluoroacetic acid
SMILESCN(C)CCCOc1cccc(CCNCc2cccc(Oc3ccc(Cl)cc3)c2)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C26H31ClN2O2.C2HF3O2/c1-29(2)16-5-17-30-25-8-3-6-21(18-25)14-15-28-20-22-7-4-9-26(19-22)31-24-12-10-23(27)11-13-24;3-2(4,5)1(6)7/h3-4,6-13,18-19,28H,5,14-17,20H2,1-2H3;(H,6,7)
InChIKeyBNWJLPYTXIIPFS-UHFFFAOYSA-N
XLogP6.43
TPSA71.03 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.02
LogP ≤ 56.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[2-[[3-(4-chlorophenoxy)phenyl]methylamino]ethyl]phenoxy]-N,N-dimethylpropan-1-amine;2,2,2-trifluoroacetic acid?
The IUPAC name of 3-[3-[2-[[3-(4-chlorophenoxy)phenyl]methylamino]ethyl]phenoxy]-N,N-dimethylpropan-1-amine;2,2,2-trifluoroacetic acid (CID 44534289) is 3-[3-[2-[[3-(4-chlorophenoxy)phenyl]methylamino]ethyl]phenoxy]-N,N-dimethylpropan-1-amine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3-[3-[2-[[3-(4-chlorophenoxy)phenyl]methylamino]ethyl]phenoxy]-N,N-dimethylpropan-1-amine;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3-[3-[2-[[3-(4-chlorophenoxy)phenyl]methylamino]ethyl]phenoxy]-N,N-dimethylpropan-1-amine;2,2,2-trifluoroacetic acid is CN(C)CCCOc1cccc(CCNCc2cccc(Oc3ccc(Cl)cc3)c2)c1.O=C(O)C(F)(F)F.
What is the InChIKey of 3-[3-[2-[[3-(4-chlorophenoxy)phenyl]methylamino]ethyl]phenoxy]-N,N-dimethylpropan-1-amine;2,2,2-trifluoroacetic acid?
The InChIKey is BNWJLPYTXIIPFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31ClN2O2.C2HF3O2/c1-29(2)16-5-17-30-25-8-3-6-21(18-25)14-15-28-20-22-7-4-9-26(19-22)31-24-12-10-23(27)11-13-24;3-2(4,5)1(6)7/h3-4,6-13,18-19,28H,5,14-17,20H2,1-2H3;(H,6,7).
What are the key properties of 3-[3-[2-[[3-(4-chlorophenoxy)phenyl]methylamino]ethyl]phenoxy]-N,N-dimethylpropan-1-amine;2,2,2-trifluoroacetic acid?
3-[3-[2-[[3-(4-chlorophenoxy)phenyl]methylamino]ethyl]phenoxy]-N,N-dimethylpropan-1-amine;2,2,2-trifluoroacetic acid has a molecular weight of 553.02 g/mol, XLogP of 6.43, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[2-[[3-(4-chlorophenoxy)phenyl]methylamino]ethyl]phenoxy]-N,N-dimethylpropan-1-amine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 44534289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).