3-[[3-(9-phenylnonoxy)phenyl]methylamino]propanoic acid;2,2,2-trifluoroacetic acid

C27H36F3NO5 — CID 23121175

IUPAC3-[[3-(9-phenylnonoxy)phenyl]methylamino]propanoic acid;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(O)CCNCc1cccc(OCCCCCCCCCc2ccccc2)c1
InChIInChI=1S/C25H35NO3.C2HF3O2/c27-25(28)17-18-26-21-23-15-11-16-24(20-23)29-19-10-5-3-1-2-4-7-12-22-13-8-6-9-14-22;3-2(4,5)1(6)7/h6,8-9,11,13-16,20,26H,1-5,7,10,12,17-19,21H2,(H,27,28);(H,6,7)
InChIKeyJPUQUCKXXRDLIF-UHFFFAOYSA-N
MW511.58 g/mol
LogP6.24
Rot. Bonds16

About 3-[[3-(9-phenylnonoxy)phenyl]methylamino]propanoic acid;2,2,2-trifluoroacetic acid

3-[[3-(9-phenylnonoxy)phenyl]methylamino]propanoic acid;2,2,2-trifluoroacetic acid (PubChem CID 23121175) has the molecular formula C27H36F3NO5 and a molecular weight of 511.58 g/mol. Its IUPAC name is 3-[[3-(9-phenylnonoxy)phenyl]methylamino]propanoic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3-[[3-(9-phenylnonoxy)phenyl]methylamino]propanoic acid;2,2,2-trifluoroacetic acid
PubChem CID23121175
Molecular FormulaC27H36F3NO5
Molecular Weight511.58 g/mol
Exact Mass511.25
IUPAC Name3-[[3-(9-phenylnonoxy)phenyl]methylamino]propanoic acid;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(O)CCNCc1cccc(OCCCCCCCCCc2ccccc2)c1
InChIInChI=1S/C25H35NO3.C2HF3O2/c27-25(28)17-18-26-21-23-15-11-16-24(20-23)29-19-10-5-3-1-2-4-7-12-22-13-8-6-9-14-22;3-2(4,5)1(6)7/h6,8-9,11,13-16,20,26H,1-5,7,10,12,17-19,21H2,(H,27,28);(H,6,7)
InChIKeyJPUQUCKXXRDLIF-UHFFFAOYSA-N
XLogP6.24
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.58
LogP ≤ 56.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[[3-(8-phenyloctoxy)phenyl]methylamino]propanoic acid;2,2,2-trifluoroacetic acid
CID 23121710
3-[(3-decoxyphenyl)methylamino]propanoic acid;2,2,2-trifluoroacetic acid
CID 23121437
(2,2,2-trifluoroacetyl) 3-[[3-(6-phenylhexoxy)phenyl]methylamino]propanoate
CID 87180182
3-[[3-[2-(3-methylphenyl)ethoxy]phenyl]methylamino]propanoic acid;2,2,2-trifluoroacetic acid
CID 23121351
3-[2-(3-nonoxyphenyl)ethylamino]propanoic acid;2,2,2-trifluoroacetic acid
CID 66853279
3-[2-(3-pentoxyphenyl)ethylamino]propanoic acid;2,2,2-trifluoroacetic acid
CID 23121382
3-[[3-(3-phenylmethoxypropoxy)phenyl]methylamino]propanoic acid
CID 23121305
(2,2,2-trifluoroacetyl) 3-[3-[3-(5-phenylpentoxy)phenyl]propylamino]propanoate
CID 87179892
3-[[3-[2-(4-methylphenyl)ethoxy]phenyl]methylamino]propanoic acid
CID 23121480
3-[2-[4-(2-phenoxyethoxy)phenyl]ethylamino]propanoic acid;2,2,2-trifluoroacetic acid
CID 68682395
3-[[4-[(3-phenoxyphenyl)methoxy]phenyl]methylamino]propanoic acid;2,2,2-trifluoroacetic acid
CID 23121224
6-[3-(2-phenylethoxy)phenyl]hexanoic acid
CID 139921744

Frequently Asked Questions

What is the IUPAC name of 3-[[3-(9-phenylnonoxy)phenyl]methylamino]propanoic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of 3-[[3-(9-phenylnonoxy)phenyl]methylamino]propanoic acid;2,2,2-trifluoroacetic acid (CID 23121175) is 3-[[3-(9-phenylnonoxy)phenyl]methylamino]propanoic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3-[[3-(9-phenylnonoxy)phenyl]methylamino]propanoic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3-[[3-(9-phenylnonoxy)phenyl]methylamino]propanoic acid;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=C(O)CCNCc1cccc(OCCCCCCCCCc2ccccc2)c1.
What is the InChIKey of 3-[[3-(9-phenylnonoxy)phenyl]methylamino]propanoic acid;2,2,2-trifluoroacetic acid?
The InChIKey is JPUQUCKXXRDLIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35NO3.C2HF3O2/c27-25(28)17-18-26-21-23-15-11-16-24(20-23)29-19-10-5-3-1-2-4-7-12-22-13-8-6-9-14-22;3-2(4,5)1(6)7/h6,8-9,11,13-16,20,26H,1-5,7,10,12,17-19,21H2,(H,27,28);(H,6,7).
What are the key properties of 3-[[3-(9-phenylnonoxy)phenyl]methylamino]propanoic acid;2,2,2-trifluoroacetic acid?
3-[[3-(9-phenylnonoxy)phenyl]methylamino]propanoic acid;2,2,2-trifluoroacetic acid has a molecular weight of 511.58 g/mol, XLogP of 6.24, 16 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-(9-phenylnonoxy)phenyl]methylamino]propanoic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 23121175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).