3-[(2S)-2-amino-5-(4-methylphenyl)-3-oxopentoxy]benzaldehyde;2,2,2-trifluoroacetic acid

C21H22F3NO5 — CID 161197650

IUPAC3-[(2S)-2-amino-5-(4-methylphenyl)-3-oxopentoxy]benzaldehyde;2,2,2-trifluoroacetic acid
SMILESCc1ccc(CCC(=O)[C@@H](N)COc2cccc(C=O)c2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H21NO3.C2HF3O2/c1-14-5-7-15(8-6-14)9-10-19(22)18(20)13-23-17-4-2-3-16(11-17)12-21;3-2(4,5)1(6)7/h2-8,11-12,18H,9-10,13,20H2,1H3;(H,6,7)/t18-;/m0./s1
InChIKeyJQRIFQPUQVEZJF-FERBBOLQSA-N
MW425.40 g/mol
LogP3.35
Rot. Bonds8

About 3-[(2S)-2-amino-5-(4-methylphenyl)-3-oxopentoxy]benzaldehyde;2,2,2-trifluoroacetic acid

3-[(2S)-2-amino-5-(4-methylphenyl)-3-oxopentoxy]benzaldehyde;2,2,2-trifluoroacetic acid (PubChem CID 161197650) has the molecular formula C21H22F3NO5 and a molecular weight of 425.40 g/mol. Its IUPAC name is 3-[(2S)-2-amino-5-(4-methylphenyl)-3-oxopentoxy]benzaldehyde;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3-[(2S)-2-amino-5-(4-methylphenyl)-3-oxopentoxy]benzaldehyde;2,2,2-trifluoroacetic acid
PubChem CID161197650
Molecular FormulaC21H22F3NO5
Molecular Weight425.40 g/mol
Exact Mass425.15
IUPAC Name3-[(2S)-2-amino-5-(4-methylphenyl)-3-oxopentoxy]benzaldehyde;2,2,2-trifluoroacetic acid
SMILESCc1ccc(CCC(=O)[C@@H](N)COc2cccc(C=O)c2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H21NO3.C2HF3O2/c1-14-5-7-15(8-6-14)9-10-19(22)18(20)13-23-17-4-2-3-16(11-17)12-21;3-2(4,5)1(6)7/h2-8,11-12,18H,9-10,13,20H2,1H3;(H,6,7)/t18-;/m0./s1
InChIKeyJQRIFQPUQVEZJF-FERBBOLQSA-N
XLogP3.35
TPSA106.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.40
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-amino-3-(3-formylphenoxy)-N-[(4-methylphenyl)methyl]propanamide
CID 118608048
4-methylbenzaldehyde;3-[(4-methylphenyl)methoxy]benzaldehyde
CID 161145970
(2R)-2-(3-formylphenoxy)propanoic acid
CID 907308
(3-formylphenyl) 4-methylbenzoate
CID 807171
3-(2-fluoro-3-phenylmethoxypropoxy)benzaldehyde
CID 83853943
3-(fluoromethoxy)benzaldehyde
CID 22718686
3-(3,3-difluoropropoxy)benzaldehyde
CID 83854624
3-(3,3,3-trifluoropropoxy)benzaldehyde
CID 21071509
butanoic acid;3-methoxybenzaldehyde
CID 143463014
[(2S)-6-(3-formylphenoxy)-2-hydroxyhexyl] butanoate
CID 71426842
2-(3-formylphenoxy)-N-[2-(4-methylphenyl)sulfanylethyl]acetamide
CID 9368522
2,2,2-trifluoro-1-[3-[(4-methylphenyl)methoxy]phenyl]ethanone
CID 83951355

Frequently Asked Questions

What is the IUPAC name of 3-[(2S)-2-amino-5-(4-methylphenyl)-3-oxopentoxy]benzaldehyde;2,2,2-trifluoroacetic acid?
The IUPAC name of 3-[(2S)-2-amino-5-(4-methylphenyl)-3-oxopentoxy]benzaldehyde;2,2,2-trifluoroacetic acid (CID 161197650) is 3-[(2S)-2-amino-5-(4-methylphenyl)-3-oxopentoxy]benzaldehyde;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3-[(2S)-2-amino-5-(4-methylphenyl)-3-oxopentoxy]benzaldehyde;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3-[(2S)-2-amino-5-(4-methylphenyl)-3-oxopentoxy]benzaldehyde;2,2,2-trifluoroacetic acid is Cc1ccc(CCC(=O)[C@@H](N)COc2cccc(C=O)c2)cc1.O=C(O)C(F)(F)F.
What is the InChIKey of 3-[(2S)-2-amino-5-(4-methylphenyl)-3-oxopentoxy]benzaldehyde;2,2,2-trifluoroacetic acid?
The InChIKey is JQRIFQPUQVEZJF-FERBBOLQSA-N. The full InChI is InChI=1S/C19H21NO3.C2HF3O2/c1-14-5-7-15(8-6-14)9-10-19(22)18(20)13-23-17-4-2-3-16(11-17)12-21;3-2(4,5)1(6)7/h2-8,11-12,18H,9-10,13,20H2,1H3;(H,6,7)/t18-;/m0./s1.
What are the key properties of 3-[(2S)-2-amino-5-(4-methylphenyl)-3-oxopentoxy]benzaldehyde;2,2,2-trifluoroacetic acid?
3-[(2S)-2-amino-5-(4-methylphenyl)-3-oxopentoxy]benzaldehyde;2,2,2-trifluoroacetic acid has a molecular weight of 425.40 g/mol, XLogP of 3.35, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2S)-2-amino-5-(4-methylphenyl)-3-oxopentoxy]benzaldehyde;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 161197650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).