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

C8H14F3N3O2 — CID 76910472

IUPACN-(3-amino-3-hydroxyiminopropyl)-N-ethyl-3,3,3-trifluoropropanamide
SMILESCCN(CCC(N)=NO)C(=O)CC(F)(F)F
InChIInChI=1S/C8H14F3N3O2/c1-2-14(4-3-6(12)13-16)7(15)5-8(9,10)11/h16H,2-5H2,1H3,(H2,12,13)
InChIKeyBBNPQZZEZKRCRV-UHFFFAOYSA-N
MW241.21 g/mol
LogP0.92
Rot. Bonds5

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

N-(3-amino-3-hydroxyiminopropyl)-N-ethyl-3,3,3-trifluoropropanamide (PubChem CID 76910472) has the molecular formula C8H14F3N3O2 and a molecular weight of 241.21 g/mol. Its IUPAC name is N-(3-amino-3-hydroxyiminopropyl)-N-ethyl-3,3,3-trifluoropropanamide.

Molecular Properties

Compound NameN-(3-amino-3-hydroxyiminopropyl)-N-ethyl-3,3,3-trifluoropropanamide
PubChem CID76910472
Molecular FormulaC8H14F3N3O2
Molecular Weight241.21 g/mol
Exact Mass241.10
IUPAC NameN-(3-amino-3-hydroxyiminopropyl)-N-ethyl-3,3,3-trifluoropropanamide
SMILESCCN(CCC(N)=NO)C(=O)CC(F)(F)F
InChIInChI=1S/C8H14F3N3O2/c1-2-14(4-3-6(12)13-16)7(15)5-8(9,10)11/h16H,2-5H2,1H3,(H2,12,13)
InChIKeyBBNPQZZEZKRCRV-UHFFFAOYSA-N
XLogP0.92
TPSA78.92 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.21
LogP ≤ 50.92
H-Bond Donors ≤ 52
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)-N-ethyl-3,3,3-trifluoropropanamide?
The IUPAC name of N-(3-amino-3-hydroxyiminopropyl)-N-ethyl-3,3,3-trifluoropropanamide (CID 76910472) is N-(3-amino-3-hydroxyiminopropyl)-N-ethyl-3,3,3-trifluoropropanamide.
What is the SMILES notation for N-(3-amino-3-hydroxyiminopropyl)-N-ethyl-3,3,3-trifluoropropanamide?
The canonical SMILES for N-(3-amino-3-hydroxyiminopropyl)-N-ethyl-3,3,3-trifluoropropanamide is CCN(CCC(N)=NO)C(=O)CC(F)(F)F.
What is the InChIKey of N-(3-amino-3-hydroxyiminopropyl)-N-ethyl-3,3,3-trifluoropropanamide?
The InChIKey is BBNPQZZEZKRCRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14F3N3O2/c1-2-14(4-3-6(12)13-16)7(15)5-8(9,10)11/h16H,2-5H2,1H3,(H2,12,13).
What are the key properties of N-(3-amino-3-hydroxyiminopropyl)-N-ethyl-3,3,3-trifluoropropanamide?
N-(3-amino-3-hydroxyiminopropyl)-N-ethyl-3,3,3-trifluoropropanamide has a molecular weight of 241.21 g/mol, XLogP of 0.92, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-amino-3-hydroxyiminopropyl)-N-ethyl-3,3,3-trifluoropropanamide is sourced from PubChem (CID 76910472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).