N-(6-amino-2-oxabicyclo[3.2.0]heptan-7-yl)-2,4,5-trifluoro-3-hydroxybenzamide

C13H13F3N2O3 — CID 66195370

IUPACN-(6-amino-2-oxabicyclo[3.2.0]heptan-7-yl)-2,4,5-trifluoro-3-hydroxybenzamide
SMILESNC1C2CCOC2C1NC(=O)c1cc(F)c(F)c(O)c1F
InChIInChI=1S/C13H13F3N2O3/c14-6-3-5(7(15)11(19)8(6)16)13(20)18-10-9(17)4-1-2-21-12(4)10/h3-4,9-10,12,19H,1-2,17H2,(H,18,20)
InChIKeyCGYGXOUGZAXYSQ-UHFFFAOYSA-N
MW302.25 g/mol
LogP0.65
Rot. Bonds2

About N-(6-amino-2-oxabicyclo[3.2.0]heptan-7-yl)-2,4,5-trifluoro-3-hydroxybenzamide

N-(6-amino-2-oxabicyclo[3.2.0]heptan-7-yl)-2,4,5-trifluoro-3-hydroxybenzamide (PubChem CID 66195370) has the molecular formula C13H13F3N2O3 and a molecular weight of 302.25 g/mol. Its IUPAC name is N-(6-amino-2-oxabicyclo[3.2.0]heptan-7-yl)-2,4,5-trifluoro-3-hydroxybenzamide.

Molecular Properties

Compound NameN-(6-amino-2-oxabicyclo[3.2.0]heptan-7-yl)-2,4,5-trifluoro-3-hydroxybenzamide
PubChem CID66195370
Molecular FormulaC13H13F3N2O3
Molecular Weight302.25 g/mol
Exact Mass302.09
IUPAC NameN-(6-amino-2-oxabicyclo[3.2.0]heptan-7-yl)-2,4,5-trifluoro-3-hydroxybenzamide
SMILESNC1C2CCOC2C1NC(=O)c1cc(F)c(F)c(O)c1F
InChIInChI=1S/C13H13F3N2O3/c14-6-3-5(7(15)11(19)8(6)16)13(20)18-10-9(17)4-1-2-21-12(4)10/h3-4,9-10,12,19H,1-2,17H2,(H,18,20)
InChIKeyCGYGXOUGZAXYSQ-UHFFFAOYSA-N
XLogP0.65
TPSA84.58 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.25
LogP ≤ 50.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(6-amino-2-oxabicyclo[3.2.0]heptan-7-yl)-2,4,5-trifluoro-3-hydroxybenzamide?
The IUPAC name of N-(6-amino-2-oxabicyclo[3.2.0]heptan-7-yl)-2,4,5-trifluoro-3-hydroxybenzamide (CID 66195370) is N-(6-amino-2-oxabicyclo[3.2.0]heptan-7-yl)-2,4,5-trifluoro-3-hydroxybenzamide.
What is the SMILES notation for N-(6-amino-2-oxabicyclo[3.2.0]heptan-7-yl)-2,4,5-trifluoro-3-hydroxybenzamide?
The canonical SMILES for N-(6-amino-2-oxabicyclo[3.2.0]heptan-7-yl)-2,4,5-trifluoro-3-hydroxybenzamide is NC1C2CCOC2C1NC(=O)c1cc(F)c(F)c(O)c1F.
What is the InChIKey of N-(6-amino-2-oxabicyclo[3.2.0]heptan-7-yl)-2,4,5-trifluoro-3-hydroxybenzamide?
The InChIKey is CGYGXOUGZAXYSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F3N2O3/c14-6-3-5(7(15)11(19)8(6)16)13(20)18-10-9(17)4-1-2-21-12(4)10/h3-4,9-10,12,19H,1-2,17H2,(H,18,20).
What are the key properties of N-(6-amino-2-oxabicyclo[3.2.0]heptan-7-yl)-2,4,5-trifluoro-3-hydroxybenzamide?
N-(6-amino-2-oxabicyclo[3.2.0]heptan-7-yl)-2,4,5-trifluoro-3-hydroxybenzamide has a molecular weight of 302.25 g/mol, XLogP of 0.65, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-amino-2-oxabicyclo[3.2.0]heptan-7-yl)-2,4,5-trifluoro-3-hydroxybenzamide is sourced from PubChem (CID 66195370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).