N-(3-amino-3-hydroxyiminopropyl)-4,4,4-trifluoro-N-propan-2-ylbutanamide

C10H18F3N3O2 — CID 77099495

IUPACN-(3-amino-3-hydroxyiminopropyl)-4,4,4-trifluoro-N-propan-2-ylbutanamide
SMILESCC(C)N(CCC(N)=NO)C(=O)CCC(F)(F)F
InChIInChI=1S/C10H18F3N3O2/c1-7(2)16(6-4-8(14)15-18)9(17)3-5-10(11,12)13/h7,18H,3-6H2,1-2H3,(H2,14,15)
InChIKeySUHXELQLFFOUFB-UHFFFAOYSA-N
MW269.27 g/mol
LogP1.70
Rot. Bonds6

About N-(3-amino-3-hydroxyiminopropyl)-4,4,4-trifluoro-N-propan-2-ylbutanamide

N-(3-amino-3-hydroxyiminopropyl)-4,4,4-trifluoro-N-propan-2-ylbutanamide (PubChem CID 77099495) has the molecular formula C10H18F3N3O2 and a molecular weight of 269.27 g/mol. Its IUPAC name is N-(3-amino-3-hydroxyiminopropyl)-4,4,4-trifluoro-N-propan-2-ylbutanamide.

Molecular Properties

Compound NameN-(3-amino-3-hydroxyiminopropyl)-4,4,4-trifluoro-N-propan-2-ylbutanamide
PubChem CID77099495
Molecular FormulaC10H18F3N3O2
Molecular Weight269.27 g/mol
Exact Mass269.14
IUPAC NameN-(3-amino-3-hydroxyiminopropyl)-4,4,4-trifluoro-N-propan-2-ylbutanamide
SMILESCC(C)N(CCC(N)=NO)C(=O)CCC(F)(F)F
InChIInChI=1S/C10H18F3N3O2/c1-7(2)16(6-4-8(14)15-18)9(17)3-5-10(11,12)13/h7,18H,3-6H2,1-2H3,(H2,14,15)
InChIKeySUHXELQLFFOUFB-UHFFFAOYSA-N
XLogP1.70
TPSA78.92 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.27
LogP ≤ 51.70
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)-4,4,4-trifluoro-N-propan-2-ylbutanamide?
The IUPAC name of N-(3-amino-3-hydroxyiminopropyl)-4,4,4-trifluoro-N-propan-2-ylbutanamide (CID 77099495) is N-(3-amino-3-hydroxyiminopropyl)-4,4,4-trifluoro-N-propan-2-ylbutanamide.
What is the SMILES notation for N-(3-amino-3-hydroxyiminopropyl)-4,4,4-trifluoro-N-propan-2-ylbutanamide?
The canonical SMILES for N-(3-amino-3-hydroxyiminopropyl)-4,4,4-trifluoro-N-propan-2-ylbutanamide is CC(C)N(CCC(N)=NO)C(=O)CCC(F)(F)F.
What is the InChIKey of N-(3-amino-3-hydroxyiminopropyl)-4,4,4-trifluoro-N-propan-2-ylbutanamide?
The InChIKey is SUHXELQLFFOUFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18F3N3O2/c1-7(2)16(6-4-8(14)15-18)9(17)3-5-10(11,12)13/h7,18H,3-6H2,1-2H3,(H2,14,15).
What are the key properties of N-(3-amino-3-hydroxyiminopropyl)-4,4,4-trifluoro-N-propan-2-ylbutanamide?
N-(3-amino-3-hydroxyiminopropyl)-4,4,4-trifluoro-N-propan-2-ylbutanamide has a molecular weight of 269.27 g/mol, XLogP of 1.70, 6 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)-4,4,4-trifluoro-N-propan-2-ylbutanamide is sourced from PubChem (CID 77099495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).