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

C12H16F2N2O3 — CID 103205579

IUPACN-[(5-amino-2-hydroxyphenyl)methyl]-3-(2,2-difluoroethoxy)propanamide
SMILESNc1ccc(O)c(CNC(=O)CCOCC(F)F)c1
InChIInChI=1S/C12H16F2N2O3/c13-11(14)7-19-4-3-12(18)16-6-8-5-9(15)1-2-10(8)17/h1-2,5,11,17H,3-4,6-7,15H2,(H,16,18)
InChIKeyQBJUQMBUOWIJRI-UHFFFAOYSA-N
MW274.27 g/mol
LogP1.26
Rot. Bonds7

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

N-[(5-amino-2-hydroxyphenyl)methyl]-3-(2,2-difluoroethoxy)propanamide (PubChem CID 103205579) has the molecular formula C12H16F2N2O3 and a molecular weight of 274.27 g/mol. Its IUPAC name is N-[(5-amino-2-hydroxyphenyl)methyl]-3-(2,2-difluoroethoxy)propanamide.

Molecular Properties

Compound NameN-[(5-amino-2-hydroxyphenyl)methyl]-3-(2,2-difluoroethoxy)propanamide
PubChem CID103205579
Molecular FormulaC12H16F2N2O3
Molecular Weight274.27 g/mol
Exact Mass274.11
IUPAC NameN-[(5-amino-2-hydroxyphenyl)methyl]-3-(2,2-difluoroethoxy)propanamide
SMILESNc1ccc(O)c(CNC(=O)CCOCC(F)F)c1
InChIInChI=1S/C12H16F2N2O3/c13-11(14)7-19-4-3-12(18)16-6-8-5-9(15)1-2-10(8)17/h1-2,5,11,17H,3-4,6-7,15H2,(H,16,18)
InChIKeyQBJUQMBUOWIJRI-UHFFFAOYSA-N
XLogP1.26
TPSA84.58 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.27
LogP ≤ 51.26
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-difluoroethoxy)propanamide?
The IUPAC name of N-[(5-amino-2-hydroxyphenyl)methyl]-3-(2,2-difluoroethoxy)propanamide (CID 103205579) is N-[(5-amino-2-hydroxyphenyl)methyl]-3-(2,2-difluoroethoxy)propanamide.
What is the SMILES notation for N-[(5-amino-2-hydroxyphenyl)methyl]-3-(2,2-difluoroethoxy)propanamide?
The canonical SMILES for N-[(5-amino-2-hydroxyphenyl)methyl]-3-(2,2-difluoroethoxy)propanamide is Nc1ccc(O)c(CNC(=O)CCOCC(F)F)c1.
What is the InChIKey of N-[(5-amino-2-hydroxyphenyl)methyl]-3-(2,2-difluoroethoxy)propanamide?
The InChIKey is QBJUQMBUOWIJRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F2N2O3/c13-11(14)7-19-4-3-12(18)16-6-8-5-9(15)1-2-10(8)17/h1-2,5,11,17H,3-4,6-7,15H2,(H,16,18).
What are the key properties of N-[(5-amino-2-hydroxyphenyl)methyl]-3-(2,2-difluoroethoxy)propanamide?
N-[(5-amino-2-hydroxyphenyl)methyl]-3-(2,2-difluoroethoxy)propanamide has a molecular weight of 274.27 g/mol, XLogP of 1.26, 7 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-difluoroethoxy)propanamide is sourced from PubChem (CID 103205579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).