[4-(2-aminoethyl)phenyl] 3,4,5-trihydroxybenzoate;2,2,2-trifluoroacetic acid

C17H16F3NO7 — CID 24853966

IUPAC[4-(2-aminoethyl)phenyl] 3,4,5-trihydroxybenzoate;2,2,2-trifluoroacetic acid
SMILESNCCc1ccc(OC(=O)c2cc(O)c(O)c(O)c2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C15H15NO5.C2HF3O2/c16-6-5-9-1-3-11(4-2-9)21-15(20)10-7-12(17)14(19)13(18)8-10;3-2(4,5)1(6)7/h1-4,7-8,17-19H,5-6,16H2;(H,6,7)
InChIKeyXXDZPSFWEDNYSK-UHFFFAOYSA-N
MW403.31 g/mol
LogP2.16
Rot. Bonds4

About [4-(2-aminoethyl)phenyl] 3,4,5-trihydroxybenzoate;2,2,2-trifluoroacetic acid

[4-(2-aminoethyl)phenyl] 3,4,5-trihydroxybenzoate;2,2,2-trifluoroacetic acid (PubChem CID 24853966) has the molecular formula C17H16F3NO7 and a molecular weight of 403.31 g/mol. Its IUPAC name is [4-(2-aminoethyl)phenyl] 3,4,5-trihydroxybenzoate;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name[4-(2-aminoethyl)phenyl] 3,4,5-trihydroxybenzoate;2,2,2-trifluoroacetic acid
PubChem CID24853966
Molecular FormulaC17H16F3NO7
Molecular Weight403.31 g/mol
Exact Mass403.09
IUPAC Name[4-(2-aminoethyl)phenyl] 3,4,5-trihydroxybenzoate;2,2,2-trifluoroacetic acid
SMILESNCCc1ccc(OC(=O)c2cc(O)c(O)c(O)c2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C15H15NO5.C2HF3O2/c16-6-5-9-1-3-11(4-2-9)21-15(20)10-7-12(17)14(19)13(18)8-10;3-2(4,5)1(6)7/h1-4,7-8,17-19H,5-6,16H2;(H,6,7)
InChIKeyXXDZPSFWEDNYSK-UHFFFAOYSA-N
XLogP2.16
TPSA150.31 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.31
LogP ≤ 52.16
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[4-(2-aminoethyl)phenyl] 3,4,5-trihydroxybenzoate
CID 24853967
(4-phenyldiazenylphenyl) 4-(aminomethyl)benzoate;2,2,2-trifluoroacetic acid
CID 167797553
[4-(2-aminoethyl)phenyl] hydrogen carbonate;hydrochloride
CID 171616803
[6-(3,4,5-trihydroxybenzoyl)oxynaphthalen-2-yl] 3,4,5-trihydroxybenzoate
CID 25157655
[4-(aminomethyl)phenyl] 3,5-diaminobenzoate
CID 174436412
[5-[5-[3-[3-[3-[3-[3-[3-[3,4-dihydroxy-5-(3,4,5-trihydroxybenzoyl)oxybenzoyl]oxy-4,5-dihydroxybenzoyl]oxy-4,5-dihydroxybenzoyl]oxy-4,5-dihydroxybenzoyl]oxy-4,5-dihydroxybenzoyl]oxy-4,5-dihydroxybenzoyl]oxyphenoxy]carbonyl-2,3-dihydroxyphenoxy]carbonyl-2,3-dihydroxyphenyl] 3,4,5-trihydroxybenzoate
CID 159531570
3-phenylpropyl 3,4,5-trihydroxybenzoate
CID 86058316
4-(2-Aminoethyl)-benzoic acid sodium
CID 70590830
benzyl 3,4,5-trihydroxybenzoate
CID 16656514
4-(2-aminoethyl)-2-(trifluoromethoxy)phenol
CID 170868556
4-(2-aminoethyl)benzoic acid;hydron;chloride
CID 56844303
(2-hydroxy-5-methylphenyl) 3,4,5-trihydroxybenzoate
CID 90791517

Frequently Asked Questions

What is the IUPAC name of [4-(2-aminoethyl)phenyl] 3,4,5-trihydroxybenzoate;2,2,2-trifluoroacetic acid?
The IUPAC name of [4-(2-aminoethyl)phenyl] 3,4,5-trihydroxybenzoate;2,2,2-trifluoroacetic acid (CID 24853966) is [4-(2-aminoethyl)phenyl] 3,4,5-trihydroxybenzoate;2,2,2-trifluoroacetic acid.
What is the SMILES notation for [4-(2-aminoethyl)phenyl] 3,4,5-trihydroxybenzoate;2,2,2-trifluoroacetic acid?
The canonical SMILES for [4-(2-aminoethyl)phenyl] 3,4,5-trihydroxybenzoate;2,2,2-trifluoroacetic acid is NCCc1ccc(OC(=O)c2cc(O)c(O)c(O)c2)cc1.O=C(O)C(F)(F)F.
What is the InChIKey of [4-(2-aminoethyl)phenyl] 3,4,5-trihydroxybenzoate;2,2,2-trifluoroacetic acid?
The InChIKey is XXDZPSFWEDNYSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15NO5.C2HF3O2/c16-6-5-9-1-3-11(4-2-9)21-15(20)10-7-12(17)14(19)13(18)8-10;3-2(4,5)1(6)7/h1-4,7-8,17-19H,5-6,16H2;(H,6,7).
What are the key properties of [4-(2-aminoethyl)phenyl] 3,4,5-trihydroxybenzoate;2,2,2-trifluoroacetic acid?
[4-(2-aminoethyl)phenyl] 3,4,5-trihydroxybenzoate;2,2,2-trifluoroacetic acid has a molecular weight of 403.31 g/mol, XLogP of 2.16, 4 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-aminoethyl)phenyl] 3,4,5-trihydroxybenzoate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 24853966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).