N-[(5-amino-2-hydroxyphenyl)methyl]-3-(2,2,2-trifluoroethoxy)propanamide

C12H15F3N2O3 — CID 103205581

IUPACN-[(5-amino-2-hydroxyphenyl)methyl]-3-(2,2,2-trifluoroethoxy)propanamide
SMILESNc1ccc(O)c(CNC(=O)CCOCC(F)(F)F)c1
InChIInChI=1S/C12H15F3N2O3/c13-12(14,15)7-20-4-3-11(19)17-6-8-5-9(16)1-2-10(8)18/h1-2,5,18H,3-4,6-7,16H2,(H,17,19)
InChIKeyLQFHSGSPQLEMCG-UHFFFAOYSA-N
MW292.26 g/mol
LogP1.56
Rot. Bonds6

About N-[(5-amino-2-hydroxyphenyl)methyl]-3-(2,2,2-trifluoroethoxy)propanamide

N-[(5-amino-2-hydroxyphenyl)methyl]-3-(2,2,2-trifluoroethoxy)propanamide (PubChem CID 103205581) has the molecular formula C12H15F3N2O3 and a molecular weight of 292.26 g/mol. Its IUPAC name is N-[(5-amino-2-hydroxyphenyl)methyl]-3-(2,2,2-trifluoroethoxy)propanamide.

Molecular Properties

Compound NameN-[(5-amino-2-hydroxyphenyl)methyl]-3-(2,2,2-trifluoroethoxy)propanamide
PubChem CID103205581
Molecular FormulaC12H15F3N2O3
Molecular Weight292.26 g/mol
Exact Mass292.10
IUPAC NameN-[(5-amino-2-hydroxyphenyl)methyl]-3-(2,2,2-trifluoroethoxy)propanamide
SMILESNc1ccc(O)c(CNC(=O)CCOCC(F)(F)F)c1
InChIInChI=1S/C12H15F3N2O3/c13-12(14,15)7-20-4-3-11(19)17-6-8-5-9(16)1-2-10(8)18/h1-2,5,18H,3-4,6-7,16H2,(H,17,19)
InChIKeyLQFHSGSPQLEMCG-UHFFFAOYSA-N
XLogP1.56
TPSA84.58 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.26
LogP ≤ 51.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(5-amino-2-hydroxyphenyl)methyl]-3-(2,2,2-trifluoroethoxy)propanamide?
The IUPAC name of N-[(5-amino-2-hydroxyphenyl)methyl]-3-(2,2,2-trifluoroethoxy)propanamide (CID 103205581) is N-[(5-amino-2-hydroxyphenyl)methyl]-3-(2,2,2-trifluoroethoxy)propanamide.
What is the SMILES notation for N-[(5-amino-2-hydroxyphenyl)methyl]-3-(2,2,2-trifluoroethoxy)propanamide?
The canonical SMILES for N-[(5-amino-2-hydroxyphenyl)methyl]-3-(2,2,2-trifluoroethoxy)propanamide is Nc1ccc(O)c(CNC(=O)CCOCC(F)(F)F)c1.
What is the InChIKey of N-[(5-amino-2-hydroxyphenyl)methyl]-3-(2,2,2-trifluoroethoxy)propanamide?
The InChIKey is LQFHSGSPQLEMCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F3N2O3/c13-12(14,15)7-20-4-3-11(19)17-6-8-5-9(16)1-2-10(8)18/h1-2,5,18H,3-4,6-7,16H2,(H,17,19).
What are the key properties of N-[(5-amino-2-hydroxyphenyl)methyl]-3-(2,2,2-trifluoroethoxy)propanamide?
N-[(5-amino-2-hydroxyphenyl)methyl]-3-(2,2,2-trifluoroethoxy)propanamide has a molecular weight of 292.26 g/mol, XLogP of 1.56, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-amino-2-hydroxyphenyl)methyl]-3-(2,2,2-trifluoroethoxy)propanamide is sourced from PubChem (CID 103205581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).