N-(4-aminobutyl)-N-(4-amino-3-hydroxyphenyl)-2,2,2-trifluoroacetamide

C12H16F3N3O2 — CID 141427152

IUPACN-(4-aminobutyl)-N-(4-amino-3-hydroxyphenyl)-2,2,2-trifluoroacetamide
SMILESNCCCCN(C(=O)C(F)(F)F)c1ccc(N)c(O)c1
InChIInChI=1S/C12H16F3N3O2/c13-12(14,15)11(20)18(6-2-1-5-16)8-3-4-9(17)10(19)7-8/h3-4,7,19H,1-2,5-6,16-17H2
InChIKeyFZDAYXMUFREYHA-UHFFFAOYSA-N
MW291.27 g/mol
LogP1.61
Rot. Bonds5

About N-(4-aminobutyl)-N-(4-amino-3-hydroxyphenyl)-2,2,2-trifluoroacetamide

N-(4-aminobutyl)-N-(4-amino-3-hydroxyphenyl)-2,2,2-trifluoroacetamide (PubChem CID 141427152) has the molecular formula C12H16F3N3O2 and a molecular weight of 291.27 g/mol. Its IUPAC name is N-(4-aminobutyl)-N-(4-amino-3-hydroxyphenyl)-2,2,2-trifluoroacetamide.

Molecular Properties

Compound NameN-(4-aminobutyl)-N-(4-amino-3-hydroxyphenyl)-2,2,2-trifluoroacetamide
PubChem CID141427152
Molecular FormulaC12H16F3N3O2
Molecular Weight291.27 g/mol
Exact Mass291.12
IUPAC NameN-(4-aminobutyl)-N-(4-amino-3-hydroxyphenyl)-2,2,2-trifluoroacetamide
SMILESNCCCCN(C(=O)C(F)(F)F)c1ccc(N)c(O)c1
InChIInChI=1S/C12H16F3N3O2/c13-12(14,15)11(20)18(6-2-1-5-16)8-3-4-9(17)10(19)7-8/h3-4,7,19H,1-2,5-6,16-17H2
InChIKeyFZDAYXMUFREYHA-UHFFFAOYSA-N
XLogP1.61
TPSA92.58 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.27
LogP ≤ 51.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(4-aminobutyl)-N-(4-amino-3-hydroxyphenyl)-2,2,2-trifluoroacetamide?
The IUPAC name of N-(4-aminobutyl)-N-(4-amino-3-hydroxyphenyl)-2,2,2-trifluoroacetamide (CID 141427152) is N-(4-aminobutyl)-N-(4-amino-3-hydroxyphenyl)-2,2,2-trifluoroacetamide.
What is the SMILES notation for N-(4-aminobutyl)-N-(4-amino-3-hydroxyphenyl)-2,2,2-trifluoroacetamide?
The canonical SMILES for N-(4-aminobutyl)-N-(4-amino-3-hydroxyphenyl)-2,2,2-trifluoroacetamide is NCCCCN(C(=O)C(F)(F)F)c1ccc(N)c(O)c1.
What is the InChIKey of N-(4-aminobutyl)-N-(4-amino-3-hydroxyphenyl)-2,2,2-trifluoroacetamide?
The InChIKey is FZDAYXMUFREYHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F3N3O2/c13-12(14,15)11(20)18(6-2-1-5-16)8-3-4-9(17)10(19)7-8/h3-4,7,19H,1-2,5-6,16-17H2.
What are the key properties of N-(4-aminobutyl)-N-(4-amino-3-hydroxyphenyl)-2,2,2-trifluoroacetamide?
N-(4-aminobutyl)-N-(4-amino-3-hydroxyphenyl)-2,2,2-trifluoroacetamide has a molecular weight of 291.27 g/mol, XLogP of 1.61, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-aminobutyl)-N-(4-amino-3-hydroxyphenyl)-2,2,2-trifluoroacetamide is sourced from PubChem (CID 141427152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).