N-(3-amino-3-hydroxyiminopropyl)-N-ethyl-3,3,3-trifluoro-2-(trifluoromethyl)propanamide

C9H13F6N3O2 — CID 103310813

IUPACN-(3-amino-3-hydroxyiminopropyl)-N-ethyl-3,3,3-trifluoro-2-(trifluoromethyl)propanamide
SMILESCCN(CCC(N)=NO)C(=O)C(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C9H13F6N3O2/c1-2-18(4-3-5(16)17-20)7(19)6(8(10,11)12)9(13,14)15/h6,20H,2-4H2,1H3,(H2,16,17)
InChIKeyFVPQKXTUMBFNDQ-UHFFFAOYSA-N
MW309.21 g/mol
LogP1.71
Rot. Bonds5

About N-(3-amino-3-hydroxyiminopropyl)-N-ethyl-3,3,3-trifluoro-2-(trifluoromethyl)propanamide

N-(3-amino-3-hydroxyiminopropyl)-N-ethyl-3,3,3-trifluoro-2-(trifluoromethyl)propanamide (PubChem CID 103310813) has the molecular formula C9H13F6N3O2 and a molecular weight of 309.21 g/mol. Its IUPAC name is N-(3-amino-3-hydroxyiminopropyl)-N-ethyl-3,3,3-trifluoro-2-(trifluoromethyl)propanamide.

Molecular Properties

Compound NameN-(3-amino-3-hydroxyiminopropyl)-N-ethyl-3,3,3-trifluoro-2-(trifluoromethyl)propanamide
PubChem CID103310813
Molecular FormulaC9H13F6N3O2
Molecular Weight309.21 g/mol
Exact Mass309.09
IUPAC NameN-(3-amino-3-hydroxyiminopropyl)-N-ethyl-3,3,3-trifluoro-2-(trifluoromethyl)propanamide
SMILESCCN(CCC(N)=NO)C(=O)C(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C9H13F6N3O2/c1-2-18(4-3-5(16)17-20)7(19)6(8(10,11)12)9(13,14)15/h6,20H,2-4H2,1H3,(H2,16,17)
InChIKeyFVPQKXTUMBFNDQ-UHFFFAOYSA-N
XLogP1.71
TPSA78.92 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.21
LogP ≤ 51.71
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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Related Compounds

N-(3-amino-3-hydroxyiminopropyl)-N-ethyl-2,3-dimethylbutanamide
CID 77015678
N-(3-amino-3-hydroxyiminopropyl)-N-ethyl-2-methylsulfonylpropanamide
CID 104521764
1-(3-amino-3-hydroxyiminopropyl)-1,3-diethyl-3-methylurea
CID 79162393
N-(2-cyanoethyl)-N-ethyl-3,3,3-trifluoro-2-(trifluoromethyl)propanamide
CID 103309842
N-(3-amino-3-hydroxyiminopropyl)-N-ethyl-3-methylpentanamide
CID 104982299
N-(3-amino-3-hydroxyiminopropyl)-N-ethyl-2-methoxy-2-methylpropanamide
CID 103022071
N-(3-amino-3-hydroxyiminopropyl)-2,3-dimethyl-N-(2-methylpropyl)butanamide
CID 77015683
N-(3-amino-3-hydroxyiminopropyl)-N-ethyl-2-methoxy-2-phenylacetamide
CID 76935003
N-[(3Z)-3-amino-3-hydroxyiminopropyl]-N-ethyloctanamide
CID 54992414
N-(3-amino-3-hydroxyiminopropyl)-N-ethyl-2-methylsulfonylacetamide
CID 77015086
N-(3-amino-3-hydroxyiminopropyl)-3-ethoxy-N-ethylpropanamide
CID 76946924
N-(3-amino-3-hydroxyiminopropyl)-3,3,3-trifluoro-N-(2-methylpropyl)propanamide
CID 76917326

Frequently Asked Questions

What is the IUPAC name of N-(3-amino-3-hydroxyiminopropyl)-N-ethyl-3,3,3-trifluoro-2-(trifluoromethyl)propanamide?
The IUPAC name of N-(3-amino-3-hydroxyiminopropyl)-N-ethyl-3,3,3-trifluoro-2-(trifluoromethyl)propanamide (CID 103310813) is N-(3-amino-3-hydroxyiminopropyl)-N-ethyl-3,3,3-trifluoro-2-(trifluoromethyl)propanamide.
What is the SMILES notation for N-(3-amino-3-hydroxyiminopropyl)-N-ethyl-3,3,3-trifluoro-2-(trifluoromethyl)propanamide?
The canonical SMILES for N-(3-amino-3-hydroxyiminopropyl)-N-ethyl-3,3,3-trifluoro-2-(trifluoromethyl)propanamide is CCN(CCC(N)=NO)C(=O)C(C(F)(F)F)C(F)(F)F.
What is the InChIKey of N-(3-amino-3-hydroxyiminopropyl)-N-ethyl-3,3,3-trifluoro-2-(trifluoromethyl)propanamide?
The InChIKey is FVPQKXTUMBFNDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13F6N3O2/c1-2-18(4-3-5(16)17-20)7(19)6(8(10,11)12)9(13,14)15/h6,20H,2-4H2,1H3,(H2,16,17).
What are the key properties of N-(3-amino-3-hydroxyiminopropyl)-N-ethyl-3,3,3-trifluoro-2-(trifluoromethyl)propanamide?
N-(3-amino-3-hydroxyiminopropyl)-N-ethyl-3,3,3-trifluoro-2-(trifluoromethyl)propanamide has a molecular weight of 309.21 g/mol, XLogP of 1.71, 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-trifluoro-2-(trifluoromethyl)propanamide is sourced from PubChem (CID 103310813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).