N-(3-amino-3-hydroxyiminopropyl)-2,4,5-trifluoro-3-hydroxybenzamide

C10H10F3N3O3 — CID 76948281

IUPACN-(3-amino-3-hydroxyiminopropyl)-2,4,5-trifluoro-3-hydroxybenzamide
SMILESNC(CCNC(=O)c1cc(F)c(F)c(O)c1F)=NO
InChIInChI=1S/C10H10F3N3O3/c11-5-3-4(7(12)9(17)8(5)13)10(18)15-2-1-6(14)16-19/h3,17,19H,1-2H2,(H2,14,16)(H,15,18)
InChIKeyMWRVIUMYVSQXFN-UHFFFAOYSA-N
MW277.20 g/mol
LogP0.68
Rot. Bonds4

About N-(3-amino-3-hydroxyiminopropyl)-2,4,5-trifluoro-3-hydroxybenzamide

N-(3-amino-3-hydroxyiminopropyl)-2,4,5-trifluoro-3-hydroxybenzamide (PubChem CID 76948281) has the molecular formula C10H10F3N3O3 and a molecular weight of 277.20 g/mol. Its IUPAC name is N-(3-amino-3-hydroxyiminopropyl)-2,4,5-trifluoro-3-hydroxybenzamide.

Molecular Properties

Compound NameN-(3-amino-3-hydroxyiminopropyl)-2,4,5-trifluoro-3-hydroxybenzamide
PubChem CID76948281
Molecular FormulaC10H10F3N3O3
Molecular Weight277.20 g/mol
Exact Mass277.07
IUPAC NameN-(3-amino-3-hydroxyiminopropyl)-2,4,5-trifluoro-3-hydroxybenzamide
SMILESNC(CCNC(=O)c1cc(F)c(F)c(O)c1F)=NO
InChIInChI=1S/C10H10F3N3O3/c11-5-3-4(7(12)9(17)8(5)13)10(18)15-2-1-6(14)16-19/h3,17,19H,1-2H2,(H2,14,16)(H,15,18)
InChIKeyMWRVIUMYVSQXFN-UHFFFAOYSA-N
XLogP0.68
TPSA107.94 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.20
LogP ≤ 50.68
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(3-amino-3-hydroxyiminopropyl)-2,4,5-trifluoro-3-hydroxybenzamide?
The IUPAC name of N-(3-amino-3-hydroxyiminopropyl)-2,4,5-trifluoro-3-hydroxybenzamide (CID 76948281) is N-(3-amino-3-hydroxyiminopropyl)-2,4,5-trifluoro-3-hydroxybenzamide.
What is the SMILES notation for N-(3-amino-3-hydroxyiminopropyl)-2,4,5-trifluoro-3-hydroxybenzamide?
The canonical SMILES for N-(3-amino-3-hydroxyiminopropyl)-2,4,5-trifluoro-3-hydroxybenzamide is NC(CCNC(=O)c1cc(F)c(F)c(O)c1F)=NO.
What is the InChIKey of N-(3-amino-3-hydroxyiminopropyl)-2,4,5-trifluoro-3-hydroxybenzamide?
The InChIKey is MWRVIUMYVSQXFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10F3N3O3/c11-5-3-4(7(12)9(17)8(5)13)10(18)15-2-1-6(14)16-19/h3,17,19H,1-2H2,(H2,14,16)(H,15,18).
What are the key properties of N-(3-amino-3-hydroxyiminopropyl)-2,4,5-trifluoro-3-hydroxybenzamide?
N-(3-amino-3-hydroxyiminopropyl)-2,4,5-trifluoro-3-hydroxybenzamide has a molecular weight of 277.20 g/mol, XLogP of 0.68, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-amino-3-hydroxyiminopropyl)-2,4,5-trifluoro-3-hydroxybenzamide is sourced from PubChem (CID 76948281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).