(1Z)-3-(difluoromethyl)-N-hydroxy-2,2-dimethyl-4-(methylamino)-4-oxobutanimidoyl fluoride

C8H13F3N2O2 — CID 22769396

IUPAC(1Z)-3-(difluoromethyl)-N-hydroxy-2,2-dimethyl-4-(methylamino)-4-oxobutanimidoyl fluoride
SMILESCNC(=O)C(C(F)F)C(C)(C)/C(F)=N/O
InChIInChI=1S/C8H13F3N2O2/c1-8(2,7(11)13-15)4(5(9)10)6(14)12-3/h4-5,15H,1-3H3,(H,12,14)/b13-7-
InChIKeySDGKPBXVMLDZRU-QPEQYQDCSA-N
MW226.20 g/mol
LogP1.40
Rot. Bonds4

About (1Z)-3-(difluoromethyl)-N-hydroxy-2,2-dimethyl-4-(methylamino)-4-oxobutanimidoyl fluoride

(1Z)-3-(difluoromethyl)-N-hydroxy-2,2-dimethyl-4-(methylamino)-4-oxobutanimidoyl fluoride (PubChem CID 22769396) has the molecular formula C8H13F3N2O2 and a molecular weight of 226.20 g/mol. Its IUPAC name is (1Z)-3-(difluoromethyl)-N-hydroxy-2,2-dimethyl-4-(methylamino)-4-oxobutanimidoyl fluoride.

Molecular Properties

Compound Name(1Z)-3-(difluoromethyl)-N-hydroxy-2,2-dimethyl-4-(methylamino)-4-oxobutanimidoyl fluoride
PubChem CID22769396
Molecular FormulaC8H13F3N2O2
Molecular Weight226.20 g/mol
Exact Mass226.09
IUPAC Name(1Z)-3-(difluoromethyl)-N-hydroxy-2,2-dimethyl-4-(methylamino)-4-oxobutanimidoyl fluoride
SMILESCNC(=O)C(C(F)F)C(C)(C)/C(F)=N/O
InChIInChI=1S/C8H13F3N2O2/c1-8(2,7(11)13-15)4(5(9)10)6(14)12-3/h4-5,15H,1-3H3,(H,12,14)/b13-7-
InChIKeySDGKPBXVMLDZRU-QPEQYQDCSA-N
XLogP1.40
TPSA61.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.20
LogP ≤ 51.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', '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

2-(difluoromethyl)-N,3,3-trimethyl-4-nitrosobutanamide
CID 56992863
2-(N-hydroxy-C-methylsulfonylcarbonimidoyl)-N,3,3-trimethylbutanamide
CID 152749693
[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]azanium chloride
CID 10654979
2-amino-N,3,3-trimethylbutanamide;hydrochloride
CID 22129480
2,3-dihydroxy-N,N'-dimethylbutanediamide
CID 5168238
2-dimethylphosphanyl-N,4,4-trimethylpentanamide
CID 139494250
N,2,4,4-tetramethylhexanamide
CID 177059131
2-acetyl-N,3,3,4-tetramethylpent-4-enamide
CID 11816443
2-fluoro-2-methyl-N-[(2R)-1-(methylamino)-1-oxopropan-2-yl]propanamide
CID 130683456
(2S)-N,2,4,4-tetramethylpentanamide
CID 58247049
2-[(1-amino-1-hydroxyiminopropan-2-yl)amino]-N-methylpropanamide
CID 77031758
2,3-dihydroxy-4-(methylamino)-4-oxobutanoic acid
CID 59089626

Frequently Asked Questions

What is the IUPAC name of (1Z)-3-(difluoromethyl)-N-hydroxy-2,2-dimethyl-4-(methylamino)-4-oxobutanimidoyl fluoride?
The IUPAC name of (1Z)-3-(difluoromethyl)-N-hydroxy-2,2-dimethyl-4-(methylamino)-4-oxobutanimidoyl fluoride (CID 22769396) is (1Z)-3-(difluoromethyl)-N-hydroxy-2,2-dimethyl-4-(methylamino)-4-oxobutanimidoyl fluoride.
What is the SMILES notation for (1Z)-3-(difluoromethyl)-N-hydroxy-2,2-dimethyl-4-(methylamino)-4-oxobutanimidoyl fluoride?
The canonical SMILES for (1Z)-3-(difluoromethyl)-N-hydroxy-2,2-dimethyl-4-(methylamino)-4-oxobutanimidoyl fluoride is CNC(=O)C(C(F)F)C(C)(C)/C(F)=N/O.
What is the InChIKey of (1Z)-3-(difluoromethyl)-N-hydroxy-2,2-dimethyl-4-(methylamino)-4-oxobutanimidoyl fluoride?
The InChIKey is SDGKPBXVMLDZRU-QPEQYQDCSA-N. The full InChI is InChI=1S/C8H13F3N2O2/c1-8(2,7(11)13-15)4(5(9)10)6(14)12-3/h4-5,15H,1-3H3,(H,12,14)/b13-7-.
What are the key properties of (1Z)-3-(difluoromethyl)-N-hydroxy-2,2-dimethyl-4-(methylamino)-4-oxobutanimidoyl fluoride?
(1Z)-3-(difluoromethyl)-N-hydroxy-2,2-dimethyl-4-(methylamino)-4-oxobutanimidoyl fluoride has a molecular weight of 226.20 g/mol, XLogP of 1.40, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1Z)-3-(difluoromethyl)-N-hydroxy-2,2-dimethyl-4-(methylamino)-4-oxobutanimidoyl fluoride is sourced from PubChem (CID 22769396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).