N-(1-amino-1-hydroxyiminopentan-2-yl)-3,3,3-trifluoro-2-(trifluoromethyl)propanamide

C9H13F6N3O2 — CID 103310807

IUPACN-(1-amino-1-hydroxyiminopentan-2-yl)-3,3,3-trifluoro-2-(trifluoromethyl)propanamide
SMILESCCCC(NC(=O)C(C(F)(F)F)C(F)(F)F)C(N)=NO
InChIInChI=1S/C9H13F6N3O2/c1-2-3-4(6(16)18-20)17-7(19)5(8(10,11)12)9(13,14)15/h4-5,20H,2-3H2,1H3,(H2,16,18)(H,17,19)
InChIKeyOLCJBSLBTRMFTB-UHFFFAOYSA-N
MW309.21 g/mol
LogP1.76
Rot. Bonds5

About N-(1-amino-1-hydroxyiminopentan-2-yl)-3,3,3-trifluoro-2-(trifluoromethyl)propanamide

N-(1-amino-1-hydroxyiminopentan-2-yl)-3,3,3-trifluoro-2-(trifluoromethyl)propanamide (PubChem CID 103310807) has the molecular formula C9H13F6N3O2 and a molecular weight of 309.21 g/mol. Its IUPAC name is N-(1-amino-1-hydroxyiminopentan-2-yl)-3,3,3-trifluoro-2-(trifluoromethyl)propanamide.

Molecular Properties

Compound NameN-(1-amino-1-hydroxyiminopentan-2-yl)-3,3,3-trifluoro-2-(trifluoromethyl)propanamide
PubChem CID103310807
Molecular FormulaC9H13F6N3O2
Molecular Weight309.21 g/mol
Exact Mass309.09
IUPAC NameN-(1-amino-1-hydroxyiminopentan-2-yl)-3,3,3-trifluoro-2-(trifluoromethyl)propanamide
SMILESCCCC(NC(=O)C(C(F)(F)F)C(F)(F)F)C(N)=NO
InChIInChI=1S/C9H13F6N3O2/c1-2-3-4(6(16)18-20)17-7(19)5(8(10,11)12)9(13,14)15/h4-5,20H,2-3H2,1H3,(H2,16,18)(H,17,19)
InChIKeyOLCJBSLBTRMFTB-UHFFFAOYSA-N
XLogP1.76
TPSA87.71 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.21
LogP ≤ 51.76
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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Related Compounds

(2S)-2-[[3,3,3-trifluoro-2-(trifluoromethyl)propanoyl]amino]hexanoic acid
CID 107144480
N-(1-amino-1-hydroxyiminopentan-2-yl)-3,4,4-trimethylpentanamide
CID 77009381
N-(1-amino-1-hydroxyimino-3-methylbutan-2-yl)-2-methylpentanamide
CID 77038862
N-(1-amino-1-hydroxyiminopentan-2-yl)-4-tert-butylcyclohexane-1-carboxamide
CID 76948332
N-[(1Z)-1-amino-1-hydroxyiminopentan-2-yl]-3,5-dihydroxybenzamide
CID 107705570
N-(1-amino-1-hydroxyiminopentan-2-yl)-2,3,4-trifluorobenzamide
CID 79754946
(2S)-4-amino-4-oxo-2-[[3,3,3-trifluoro-2-(trifluoromethyl)propanoyl]amino]butanoic acid
CID 103309191
1,1,1-trifluoro-4-methyl-2-(trifluoromethyl)heptan-3-one
CID 107891338
N-(1-amino-1-hydroxyiminopentan-2-yl)thiadiazole-5-carboxamide
CID 77060505
N-[(1Z)-1-amino-1-hydroxyiminopentan-2-yl]pyridazine-4-carboxamide
CID 113439447
N-butan-2-yl-3,3,3-trifluoro-2-(trifluoromethyl)propanamide
CID 2748455
2-(hexan-3-ylamino)-N'-hydroxybutanimidamide
CID 77028225

Frequently Asked Questions

What is the IUPAC name of N-(1-amino-1-hydroxyiminopentan-2-yl)-3,3,3-trifluoro-2-(trifluoromethyl)propanamide?
The IUPAC name of N-(1-amino-1-hydroxyiminopentan-2-yl)-3,3,3-trifluoro-2-(trifluoromethyl)propanamide (CID 103310807) is N-(1-amino-1-hydroxyiminopentan-2-yl)-3,3,3-trifluoro-2-(trifluoromethyl)propanamide.
What is the SMILES notation for N-(1-amino-1-hydroxyiminopentan-2-yl)-3,3,3-trifluoro-2-(trifluoromethyl)propanamide?
The canonical SMILES for N-(1-amino-1-hydroxyiminopentan-2-yl)-3,3,3-trifluoro-2-(trifluoromethyl)propanamide is CCCC(NC(=O)C(C(F)(F)F)C(F)(F)F)C(N)=NO.
What is the InChIKey of N-(1-amino-1-hydroxyiminopentan-2-yl)-3,3,3-trifluoro-2-(trifluoromethyl)propanamide?
The InChIKey is OLCJBSLBTRMFTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13F6N3O2/c1-2-3-4(6(16)18-20)17-7(19)5(8(10,11)12)9(13,14)15/h4-5,20H,2-3H2,1H3,(H2,16,18)(H,17,19).
What are the key properties of N-(1-amino-1-hydroxyiminopentan-2-yl)-3,3,3-trifluoro-2-(trifluoromethyl)propanamide?
N-(1-amino-1-hydroxyiminopentan-2-yl)-3,3,3-trifluoro-2-(trifluoromethyl)propanamide has a molecular weight of 309.21 g/mol, XLogP of 1.76, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-amino-1-hydroxyiminopentan-2-yl)-3,3,3-trifluoro-2-(trifluoromethyl)propanamide is sourced from PubChem (CID 103310807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).