(3Z)-3-[tert-butyl(methyl)hydrazinylidene]-1,1,1-trifluoro-5-methylhexan-2-one

C12H21F3N2O — CID 102056443

IUPAC(3Z)-3-[tert-butyl(methyl)hydrazinylidene]-1,1,1-trifluoro-5-methylhexan-2-one
SMILESCC(C)C/C(=N/N(C)C(C)(C)C)C(=O)C(F)(F)F
InChIInChI=1S/C12H21F3N2O/c1-8(2)7-9(10(18)12(13,14)15)16-17(6)11(3,4)5/h8H,7H2,1-6H3/b16-9-
InChIKeyFIKUMVCORAVHRJ-SXGWCWSVSA-N
MW266.31 g/mol
LogP3.25
Rot. Bonds4

About (3Z)-3-[tert-butyl(methyl)hydrazinylidene]-1,1,1-trifluoro-5-methylhexan-2-one

(3Z)-3-[tert-butyl(methyl)hydrazinylidene]-1,1,1-trifluoro-5-methylhexan-2-one (PubChem CID 102056443) has the molecular formula C12H21F3N2O and a molecular weight of 266.31 g/mol. Its IUPAC name is (3Z)-3-[tert-butyl(methyl)hydrazinylidene]-1,1,1-trifluoro-5-methylhexan-2-one.

Molecular Properties

Compound Name(3Z)-3-[tert-butyl(methyl)hydrazinylidene]-1,1,1-trifluoro-5-methylhexan-2-one
PubChem CID102056443
Molecular FormulaC12H21F3N2O
Molecular Weight266.31 g/mol
Exact Mass266.16
IUPAC Name(3Z)-3-[tert-butyl(methyl)hydrazinylidene]-1,1,1-trifluoro-5-methylhexan-2-one
SMILESCC(C)C/C(=N/N(C)C(C)(C)C)C(=O)C(F)(F)F
InChIInChI=1S/C12H21F3N2O/c1-8(2)7-9(10(18)12(13,14)15)16-17(6)11(3,4)5/h8H,7H2,1-6H3/b16-9-
InChIKeyFIKUMVCORAVHRJ-SXGWCWSVSA-N
XLogP3.25
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.31
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(3E)-3-[tert-butyl(methyl)hydrazinylidene]-1,1,1-trifluoro-3-(4-methylphenyl)propan-2-one
CID 10968586
N,N-diethyl-2-methylpropanamide;1,1,1,4,4,4-hexafluorobutane-2,3-dione
CID 159940751
chloromethane;2,6-dimethylheptan-4-one
CID 174654113
2-amino-2,3,3,6-tetramethylheptan-4-one
CID 116573551
N-tert-butyl-2,2,2-trifluoro-N-methylacetamide
CID 115190151
3,3-difluoro-4-methyl-2-oxopentanoic acid
CID 10261433
3-[methyl-(2,2,2-trifluoroacetyl)amino]butanoic acid
CID 110834695
N-(4,4-dimethylpentan-2-yl)-2,2,2-trifluoro-N-methylacetamide
CID 130757893
2,2,2-trifluoro-N-(2-methylpropyl)-N-(2,2,2-trifluoroethyl)acetamide
CID 63374882
4,4,4-trifluoro-N,N-dihydroxy-3-methylbutanamide
CID 89116562
2-fluoro-2,5-dimethylheptan-3-one
CID 130562222
2-hydroxy-2,6-dimethyl-3-propan-2-ylheptan-4-one
CID 121013764

Frequently Asked Questions

What is the IUPAC name of (3Z)-3-[tert-butyl(methyl)hydrazinylidene]-1,1,1-trifluoro-5-methylhexan-2-one?
The IUPAC name of (3Z)-3-[tert-butyl(methyl)hydrazinylidene]-1,1,1-trifluoro-5-methylhexan-2-one (CID 102056443) is (3Z)-3-[tert-butyl(methyl)hydrazinylidene]-1,1,1-trifluoro-5-methylhexan-2-one.
What is the SMILES notation for (3Z)-3-[tert-butyl(methyl)hydrazinylidene]-1,1,1-trifluoro-5-methylhexan-2-one?
The canonical SMILES for (3Z)-3-[tert-butyl(methyl)hydrazinylidene]-1,1,1-trifluoro-5-methylhexan-2-one is CC(C)C/C(=N/N(C)C(C)(C)C)C(=O)C(F)(F)F.
What is the InChIKey of (3Z)-3-[tert-butyl(methyl)hydrazinylidene]-1,1,1-trifluoro-5-methylhexan-2-one?
The InChIKey is FIKUMVCORAVHRJ-SXGWCWSVSA-N. The full InChI is InChI=1S/C12H21F3N2O/c1-8(2)7-9(10(18)12(13,14)15)16-17(6)11(3,4)5/h8H,7H2,1-6H3/b16-9-.
What are the key properties of (3Z)-3-[tert-butyl(methyl)hydrazinylidene]-1,1,1-trifluoro-5-methylhexan-2-one?
(3Z)-3-[tert-butyl(methyl)hydrazinylidene]-1,1,1-trifluoro-5-methylhexan-2-one has a molecular weight of 266.31 g/mol, XLogP of 3.25, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-3-[tert-butyl(methyl)hydrazinylidene]-1,1,1-trifluoro-5-methylhexan-2-one is sourced from PubChem (CID 102056443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).