[2-amino-2-(hydroxymethyl)-4-(4-octylphenyl)butyl] acetate;2,2,2-trifluoroacetic acid

C23H36F3NO5 — CID 139025028

IUPAC[2-amino-2-(hydroxymethyl)-4-(4-octylphenyl)butyl] acetate;2,2,2-trifluoroacetic acid
SMILESCCCCCCCCc1ccc(CCC(N)(CO)COC(C)=O)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C21H35NO3.C2HF3O2/c1-3-4-5-6-7-8-9-19-10-12-20(13-11-19)14-15-21(22,16-23)17-25-18(2)24;3-2(4,5)1(6)7/h10-13,23H,3-9,14-17,22H2,1-2H3;(H,6,7)
InChIKeyMEDXQDQGMFMDRA-UHFFFAOYSA-N
MW463.54 g/mol
LogP4.41
Rot. Bonds13

About [2-amino-2-(hydroxymethyl)-4-(4-octylphenyl)butyl] acetate;2,2,2-trifluoroacetic acid

[2-amino-2-(hydroxymethyl)-4-(4-octylphenyl)butyl] acetate;2,2,2-trifluoroacetic acid (PubChem CID 139025028) has the molecular formula C23H36F3NO5 and a molecular weight of 463.54 g/mol. Its IUPAC name is [2-amino-2-(hydroxymethyl)-4-(4-octylphenyl)butyl] acetate;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name[2-amino-2-(hydroxymethyl)-4-(4-octylphenyl)butyl] acetate;2,2,2-trifluoroacetic acid
PubChem CID139025028
Molecular FormulaC23H36F3NO5
Molecular Weight463.54 g/mol
Exact Mass463.25
IUPAC Name[2-amino-2-(hydroxymethyl)-4-(4-octylphenyl)butyl] acetate;2,2,2-trifluoroacetic acid
SMILESCCCCCCCCc1ccc(CCC(N)(CO)COC(C)=O)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C21H35NO3.C2HF3O2/c1-3-4-5-6-7-8-9-19-10-12-20(13-11-19)14-15-21(22,16-23)17-25-18(2)24;3-2(4,5)1(6)7/h10-13,23H,3-9,14-17,22H2,1-2H3;(H,6,7)
InChIKeyMEDXQDQGMFMDRA-UHFFFAOYSA-N
XLogP4.41
TPSA109.85 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.54
LogP ≤ 54.41
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

acetic acid;2-amino-2-[2-(4-octylphenyl)ethyl]propane-1,3-diol
CID 46207226
2-amino-2-[2-(4-decylphenyl)ethyl]propane-1,3-diol
CID 10595435
2-amino-2-[2-(4-heptylphenyl)ethyl]propane-1,3-diol;hydrochloride
CID 45261202
2-amino-2-[2-(4-octylphenyl)ethyl]propane-1,3-diol;hydrate
CID 46203920
[2-acetamido-2-(acetyloxymethyl)-4-(4-octylphenyl)butyl] acetate;2-amino-2-[2-(4-octylphenyl)ethyl]propane-1,3-diol;deuterium monohydride;methane
CID 163611538
2-amino-2-[2-(4-octylphenyl)ethyl]propane-1,3-diol;propanoate;hydrochloride
CID 131731260
[2-(acetyloxymethyl)-2-amino-4-(4-heptoxyphenyl)butyl] acetate
CID 10810592
2-amino-2-[2-(4-octylphenyl)ethyl]propane-1,3-diol;2-hydroxybutanedioic acid
CID 71498757
2-amino-2-[3-(4-heptylphenyl)propyl]propane-1,3-diol;hydrochloride
CID 45264761
2-amino-2-[2-(4-hexoxyphenyl)ethyl]propane-1,3-diol
CID 11483309
2-amino-2-[2-(4-tridecoxyphenyl)ethyl]propane-1,3-diol
CID 11223128
6-[4-[3-amino-4-hydroxy-3-(hydroxymethyl)butyl]phenyl]hexanoic acid;hydrochloride
CID 71316995

Frequently Asked Questions

What is the IUPAC name of [2-amino-2-(hydroxymethyl)-4-(4-octylphenyl)butyl] acetate;2,2,2-trifluoroacetic acid?
The IUPAC name of [2-amino-2-(hydroxymethyl)-4-(4-octylphenyl)butyl] acetate;2,2,2-trifluoroacetic acid (CID 139025028) is [2-amino-2-(hydroxymethyl)-4-(4-octylphenyl)butyl] acetate;2,2,2-trifluoroacetic acid.
What is the SMILES notation for [2-amino-2-(hydroxymethyl)-4-(4-octylphenyl)butyl] acetate;2,2,2-trifluoroacetic acid?
The canonical SMILES for [2-amino-2-(hydroxymethyl)-4-(4-octylphenyl)butyl] acetate;2,2,2-trifluoroacetic acid is CCCCCCCCc1ccc(CCC(N)(CO)COC(C)=O)cc1.O=C(O)C(F)(F)F.
What is the InChIKey of [2-amino-2-(hydroxymethyl)-4-(4-octylphenyl)butyl] acetate;2,2,2-trifluoroacetic acid?
The InChIKey is MEDXQDQGMFMDRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H35NO3.C2HF3O2/c1-3-4-5-6-7-8-9-19-10-12-20(13-11-19)14-15-21(22,16-23)17-25-18(2)24;3-2(4,5)1(6)7/h10-13,23H,3-9,14-17,22H2,1-2H3;(H,6,7).
What are the key properties of [2-amino-2-(hydroxymethyl)-4-(4-octylphenyl)butyl] acetate;2,2,2-trifluoroacetic acid?
[2-amino-2-(hydroxymethyl)-4-(4-octylphenyl)butyl] acetate;2,2,2-trifluoroacetic acid has a molecular weight of 463.54 g/mol, XLogP of 4.41, 13 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-amino-2-(hydroxymethyl)-4-(4-octylphenyl)butyl] acetate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 139025028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).