N-(3-amino-3-hydroxyiminopropyl)-3,3,3-trifluoropropanamide

C6H10F3N3O2 — CID 76948237

IUPACN-(3-amino-3-hydroxyiminopropyl)-3,3,3-trifluoropropanamide
SMILESNC(CCNC(=O)CC(F)(F)F)=NO
InChIInChI=1S/C6H10F3N3O2/c7-6(8,9)3-5(13)11-2-1-4(10)12-14/h14H,1-3H2,(H2,10,12)(H,11,13)
InChIKeyIJISREPFWXMIBL-UHFFFAOYSA-N
MW213.16 g/mol
LogP0.19
Rot. Bonds4

About N-(3-amino-3-hydroxyiminopropyl)-3,3,3-trifluoropropanamide

N-(3-amino-3-hydroxyiminopropyl)-3,3,3-trifluoropropanamide (PubChem CID 76948237) has the molecular formula C6H10F3N3O2 and a molecular weight of 213.16 g/mol. Its IUPAC name is N-(3-amino-3-hydroxyiminopropyl)-3,3,3-trifluoropropanamide.

Molecular Properties

Compound NameN-(3-amino-3-hydroxyiminopropyl)-3,3,3-trifluoropropanamide
PubChem CID76948237
Molecular FormulaC6H10F3N3O2
Molecular Weight213.16 g/mol
Exact Mass213.07
IUPAC NameN-(3-amino-3-hydroxyiminopropyl)-3,3,3-trifluoropropanamide
SMILESNC(CCNC(=O)CC(F)(F)F)=NO
InChIInChI=1S/C6H10F3N3O2/c7-6(8,9)3-5(13)11-2-1-4(10)12-14/h14H,1-3H2,(H2,10,12)(H,11,13)
InChIKeyIJISREPFWXMIBL-UHFFFAOYSA-N
XLogP0.19
TPSA87.71 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.16
LogP ≤ 50.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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)-3,3,3-trifluoropropanamide?
The IUPAC name of N-(3-amino-3-hydroxyiminopropyl)-3,3,3-trifluoropropanamide (CID 76948237) is N-(3-amino-3-hydroxyiminopropyl)-3,3,3-trifluoropropanamide.
What is the SMILES notation for N-(3-amino-3-hydroxyiminopropyl)-3,3,3-trifluoropropanamide?
The canonical SMILES for N-(3-amino-3-hydroxyiminopropyl)-3,3,3-trifluoropropanamide is NC(CCNC(=O)CC(F)(F)F)=NO.
What is the InChIKey of N-(3-amino-3-hydroxyiminopropyl)-3,3,3-trifluoropropanamide?
The InChIKey is IJISREPFWXMIBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10F3N3O2/c7-6(8,9)3-5(13)11-2-1-4(10)12-14/h14H,1-3H2,(H2,10,12)(H,11,13).
What are the key properties of N-(3-amino-3-hydroxyiminopropyl)-3,3,3-trifluoropropanamide?
N-(3-amino-3-hydroxyiminopropyl)-3,3,3-trifluoropropanamide has a molecular weight of 213.16 g/mol, XLogP of 0.19, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-amino-3-hydroxyiminopropyl)-3,3,3-trifluoropropanamide is sourced from PubChem (CID 76948237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).