3-[2-[4-(2-phenoxyethoxy)phenyl]ethylamino]propanoic acid;2,2,2-trifluoroacetic acid

C21H24F3NO6 — CID 68682395

IUPAC3-[2-[4-(2-phenoxyethoxy)phenyl]ethylamino]propanoic acid;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(O)CCNCCc1ccc(OCCOc2ccccc2)cc1
InChIInChI=1S/C19H23NO4.C2HF3O2/c21-19(22)11-13-20-12-10-16-6-8-18(9-7-16)24-15-14-23-17-4-2-1-3-5-17;3-2(4,5)1(6)7/h1-9,20H,10-15H2,(H,21,22);(H,6,7)
InChIKeyAKECQSJAPJNKNO-UHFFFAOYSA-N
MW443.42 g/mol
LogP3.38
Rot. Bonds11

About 3-[2-[4-(2-phenoxyethoxy)phenyl]ethylamino]propanoic acid;2,2,2-trifluoroacetic acid

3-[2-[4-(2-phenoxyethoxy)phenyl]ethylamino]propanoic acid;2,2,2-trifluoroacetic acid (PubChem CID 68682395) has the molecular formula C21H24F3NO6 and a molecular weight of 443.42 g/mol. Its IUPAC name is 3-[2-[4-(2-phenoxyethoxy)phenyl]ethylamino]propanoic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3-[2-[4-(2-phenoxyethoxy)phenyl]ethylamino]propanoic acid;2,2,2-trifluoroacetic acid
PubChem CID68682395
Molecular FormulaC21H24F3NO6
Molecular Weight443.42 g/mol
Exact Mass443.16
IUPAC Name3-[2-[4-(2-phenoxyethoxy)phenyl]ethylamino]propanoic acid;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(O)CCNCCc1ccc(OCCOc2ccccc2)cc1
InChIInChI=1S/C19H23NO4.C2HF3O2/c21-19(22)11-13-20-12-10-16-6-8-18(9-7-16)24-15-14-23-17-4-2-1-3-5-17;3-2(4,5)1(6)7/h1-9,20H,10-15H2,(H,21,22);(H,6,7)
InChIKeyAKECQSJAPJNKNO-UHFFFAOYSA-N
XLogP3.38
TPSA105.09 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.42
LogP ≤ 53.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[2-[4-[2-(4-phenylmethoxyphenyl)ethoxy]phenyl]ethylamino]propanoic acid;2,2,2-trifluoroacetic acid
CID 23121186
3-[3-[4-(2-benzylsulfanylethoxy)phenyl]propylamino]propanoic acid;2,2,2-trifluoroacetic acid
CID 23121741
3-[2-[4-(2-benzylsulfanylethoxy)phenyl]ethylamino]propanoic acid
CID 23121645
3-[3-[4-(2-thiophen-2-ylethoxy)phenyl]propylamino]propanoic acid;2,2,2-trifluoroacetic acid
CID 23121691
3-[2-[4-[2-(4-tert-butylphenyl)ethoxy]phenyl]ethylamino]propanoic acid
CID 23121121
3-[2-(3-pentoxyphenyl)ethylamino]propanoic acid;2,2,2-trifluoroacetic acid
CID 23121382
3-[2-(3-nonoxyphenyl)ethylamino]propanoic acid;2,2,2-trifluoroacetic acid
CID 66853279
3-[3-(4-benzylphenoxy)propylamino]propanoic acid
CID 10425734
3-[2-[4-(2-thiophen-2-ylethoxy)phenyl]ethylamino]propanoic acid
CID 23121591
3-[[3-(9-phenylnonoxy)phenyl]methylamino]propanoic acid;2,2,2-trifluoroacetic acid
CID 23121175
3-[[3-(8-phenyloctoxy)phenyl]methylamino]propanoic acid;2,2,2-trifluoroacetic acid
CID 23121710
2,2,2-trifluoroacetic acid;3-[3-[4-[3-(3,4,5-trimethoxyphenyl)propoxy]phenyl]propylamino]propanoic acid
CID 23121316

Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-(2-phenoxyethoxy)phenyl]ethylamino]propanoic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of 3-[2-[4-(2-phenoxyethoxy)phenyl]ethylamino]propanoic acid;2,2,2-trifluoroacetic acid (CID 68682395) is 3-[2-[4-(2-phenoxyethoxy)phenyl]ethylamino]propanoic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3-[2-[4-(2-phenoxyethoxy)phenyl]ethylamino]propanoic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3-[2-[4-(2-phenoxyethoxy)phenyl]ethylamino]propanoic acid;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=C(O)CCNCCc1ccc(OCCOc2ccccc2)cc1.
What is the InChIKey of 3-[2-[4-(2-phenoxyethoxy)phenyl]ethylamino]propanoic acid;2,2,2-trifluoroacetic acid?
The InChIKey is AKECQSJAPJNKNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23NO4.C2HF3O2/c21-19(22)11-13-20-12-10-16-6-8-18(9-7-16)24-15-14-23-17-4-2-1-3-5-17;3-2(4,5)1(6)7/h1-9,20H,10-15H2,(H,21,22);(H,6,7).
What are the key properties of 3-[2-[4-(2-phenoxyethoxy)phenyl]ethylamino]propanoic acid;2,2,2-trifluoroacetic acid?
3-[2-[4-(2-phenoxyethoxy)phenyl]ethylamino]propanoic acid;2,2,2-trifluoroacetic acid has a molecular weight of 443.42 g/mol, XLogP of 3.38, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[4-(2-phenoxyethoxy)phenyl]ethylamino]propanoic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 68682395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).