3-[(3-decoxyphenyl)methylamino]propanoic acid;2,2,2-trifluoroacetic acid

C22H34F3NO5 — CID 23121437

IUPAC3-[(3-decoxyphenyl)methylamino]propanoic acid;2,2,2-trifluoroacetic acid
SMILESCCCCCCCCCCOc1cccc(CNCCC(=O)O)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C20H33NO3.C2HF3O2/c1-2-3-4-5-6-7-8-9-15-24-19-12-10-11-18(16-19)17-21-14-13-20(22)23;3-2(4,5)1(6)7/h10-12,16,21H,2-9,13-15,17H2,1H3,(H,22,23);(H,6,7)
InChIKeyMVQPCRWUKMRMHZ-UHFFFAOYSA-N
MW449.51 g/mol
LogP5.40
Rot. Bonds15

About 3-[(3-decoxyphenyl)methylamino]propanoic acid;2,2,2-trifluoroacetic acid

3-[(3-decoxyphenyl)methylamino]propanoic acid;2,2,2-trifluoroacetic acid (PubChem CID 23121437) has the molecular formula C22H34F3NO5 and a molecular weight of 449.51 g/mol. Its IUPAC name is 3-[(3-decoxyphenyl)methylamino]propanoic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3-[(3-decoxyphenyl)methylamino]propanoic acid;2,2,2-trifluoroacetic acid
PubChem CID23121437
Molecular FormulaC22H34F3NO5
Molecular Weight449.51 g/mol
Exact Mass449.24
IUPAC Name3-[(3-decoxyphenyl)methylamino]propanoic acid;2,2,2-trifluoroacetic acid
SMILESCCCCCCCCCCOc1cccc(CNCCC(=O)O)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C20H33NO3.C2HF3O2/c1-2-3-4-5-6-7-8-9-15-24-19-12-10-11-18(16-19)17-21-14-13-20(22)23;3-2(4,5)1(6)7/h10-12,16,21H,2-9,13-15,17H2,1H3,(H,22,23);(H,6,7)
InChIKeyMVQPCRWUKMRMHZ-UHFFFAOYSA-N
XLogP5.40
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.51
LogP ≤ 55.40
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-[2-(3-nonoxyphenyl)ethylamino]propanoic acid;2,2,2-trifluoroacetic acid
CID 66853279
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
3-[2-(3-pentoxyphenyl)ethylamino]propanoic acid;2,2,2-trifluoroacetic acid
CID 23121382
3-[[3-[2-(3-methylphenyl)ethoxy]phenyl]methylamino]propanoic acid;2,2,2-trifluoroacetic acid
CID 23121351
3-[2-(3-hexoxyphenyl)ethylamino]propanoic acid
CID 23121635
3-[2-(3-decoxyphenyl)ethylamino]propanoic acid
CID 23121759
N-[(3-pentoxyphenyl)methyl]hexadecan-1-amine
CID 54847860
3-[[3-(3-phenylmethoxypropoxy)phenyl]methylamino]propanoic acid
CID 23121305
(2,2,2-trifluoroacetyl) 3-[[3-(6-phenylhexoxy)phenyl]methylamino]propanoate
CID 87180182
(2,2,2-trifluoroacetyl) 3-[2-(3-nonoxyphenyl)ethylamino]propanoate
CID 87180101
3-[[3-[2-(4-methylphenyl)ethoxy]phenyl]methylamino]propanoic acid
CID 23121480

Frequently Asked Questions

What is the IUPAC name of 3-[(3-decoxyphenyl)methylamino]propanoic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of 3-[(3-decoxyphenyl)methylamino]propanoic acid;2,2,2-trifluoroacetic acid (CID 23121437) is 3-[(3-decoxyphenyl)methylamino]propanoic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3-[(3-decoxyphenyl)methylamino]propanoic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3-[(3-decoxyphenyl)methylamino]propanoic acid;2,2,2-trifluoroacetic acid is CCCCCCCCCCOc1cccc(CNCCC(=O)O)c1.O=C(O)C(F)(F)F.
What is the InChIKey of 3-[(3-decoxyphenyl)methylamino]propanoic acid;2,2,2-trifluoroacetic acid?
The InChIKey is MVQPCRWUKMRMHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33NO3.C2HF3O2/c1-2-3-4-5-6-7-8-9-15-24-19-12-10-11-18(16-19)17-21-14-13-20(22)23;3-2(4,5)1(6)7/h10-12,16,21H,2-9,13-15,17H2,1H3,(H,22,23);(H,6,7).
What are the key properties of 3-[(3-decoxyphenyl)methylamino]propanoic acid;2,2,2-trifluoroacetic acid?
3-[(3-decoxyphenyl)methylamino]propanoic acid;2,2,2-trifluoroacetic acid has a molecular weight of 449.51 g/mol, XLogP of 5.40, 15 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-decoxyphenyl)methylamino]propanoic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 23121437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).