1,1,1,4,4,4-hexafluorobutane-2,3-dione;N-[(4-methoxyphenyl)methyl]-2,2-dimethylpropanamide

C17H19F6NO4 — CID 160974757

IUPAC1,1,1,4,4,4-hexafluorobutane-2,3-dione;N-[(4-methoxyphenyl)methyl]-2,2-dimethylpropanamide
SMILESCOc1ccc(CNC(=O)C(C)(C)C)cc1.O=C(C(=O)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C13H19NO2.C4F6O2/c1-13(2,3)12(15)14-9-10-5-7-11(16-4)8-6-10;5-3(6,7)1(11)2(12)4(8,9)10/h5-8H,9H2,1-4H3,(H,14,15);
InChIKeySYSFFVYQXBSSMP-UHFFFAOYSA-N
MW415.33 g/mol
LogP3.61
Rot. Bonds4

About 1,1,1,4,4,4-hexafluorobutane-2,3-dione;N-[(4-methoxyphenyl)methyl]-2,2-dimethylpropanamide

1,1,1,4,4,4-hexafluorobutane-2,3-dione;N-[(4-methoxyphenyl)methyl]-2,2-dimethylpropanamide (PubChem CID 160974757) has the molecular formula C17H19F6NO4 and a molecular weight of 415.33 g/mol. Its IUPAC name is 1,1,1,4,4,4-hexafluorobutane-2,3-dione;N-[(4-methoxyphenyl)methyl]-2,2-dimethylpropanamide.

Molecular Properties

Compound Name1,1,1,4,4,4-hexafluorobutane-2,3-dione;N-[(4-methoxyphenyl)methyl]-2,2-dimethylpropanamide
PubChem CID160974757
Molecular FormulaC17H19F6NO4
Molecular Weight415.33 g/mol
Exact Mass415.12
IUPAC Name1,1,1,4,4,4-hexafluorobutane-2,3-dione;N-[(4-methoxyphenyl)methyl]-2,2-dimethylpropanamide
SMILESCOc1ccc(CNC(=O)C(C)(C)C)cc1.O=C(C(=O)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C13H19NO2.C4F6O2/c1-13(2,3)12(15)14-9-10-5-7-11(16-4)8-6-10;5-3(6,7)1(11)2(12)4(8,9)10/h5-8H,9H2,1-4H3,(H,14,15);
InChIKeySYSFFVYQXBSSMP-UHFFFAOYSA-N
XLogP3.61
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.33
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

1,1,1,4,4,4-hexafluorobutane-2,3-dione;N-(4-methoxyphenyl)-2,2-dimethylpropanamide
CID 158094253
2-(ethylamino)-N-[(4-methoxyphenyl)methyl]-2-methylpropanamide
CID 62833195
(3R)-3-amino-4,4,4-trifluoro-N-[(4-methoxyphenyl)methyl]-3-methylbutanamide
CID 67982847
N-[2-(4-methoxyphenoxy)ethyl]-2,2-dimethylpropanamide
CID 94421928
[(4-methoxyphenyl)methylamino] 2,2,2-trifluoroacetate
CID 87974565
N-[(4-methoxyphenyl)methyl]-3,3-dimethylbutanamide
CID 3434751
2-amino-N-[(4-methoxyphenyl)methyl]-2-phenylpropanamide
CID 62489084
N-[(4-methoxyphenyl)methyl]acetamide;hydrochloride
CID 139808929
N-[[4-[(3-fluorophenyl)methoxy]phenyl]methyl]-2,2-dimethylpropanamide
CID 37469359
N-[(4-methoxyphenyl)methyl]-2-[(2-methylpropan-2-yl)oxy]acetamide
CID 112604876
2-fluoro-N-[(4-methoxyphenyl)methylcarbamoyl]-2-phenoxypropanamide
CID 138558880
N-butan-2-yl-N'-[(4-methoxyphenyl)methyl]-2,2-dimethylpropanediamide
CID 108958180

Frequently Asked Questions

What is the IUPAC name of 1,1,1,4,4,4-hexafluorobutane-2,3-dione;N-[(4-methoxyphenyl)methyl]-2,2-dimethylpropanamide?
The IUPAC name of 1,1,1,4,4,4-hexafluorobutane-2,3-dione;N-[(4-methoxyphenyl)methyl]-2,2-dimethylpropanamide (CID 160974757) is 1,1,1,4,4,4-hexafluorobutane-2,3-dione;N-[(4-methoxyphenyl)methyl]-2,2-dimethylpropanamide.
What is the SMILES notation for 1,1,1,4,4,4-hexafluorobutane-2,3-dione;N-[(4-methoxyphenyl)methyl]-2,2-dimethylpropanamide?
The canonical SMILES for 1,1,1,4,4,4-hexafluorobutane-2,3-dione;N-[(4-methoxyphenyl)methyl]-2,2-dimethylpropanamide is COc1ccc(CNC(=O)C(C)(C)C)cc1.O=C(C(=O)C(F)(F)F)C(F)(F)F.
What is the InChIKey of 1,1,1,4,4,4-hexafluorobutane-2,3-dione;N-[(4-methoxyphenyl)methyl]-2,2-dimethylpropanamide?
The InChIKey is SYSFFVYQXBSSMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO2.C4F6O2/c1-13(2,3)12(15)14-9-10-5-7-11(16-4)8-6-10;5-3(6,7)1(11)2(12)4(8,9)10/h5-8H,9H2,1-4H3,(H,14,15);.
What are the key properties of 1,1,1,4,4,4-hexafluorobutane-2,3-dione;N-[(4-methoxyphenyl)methyl]-2,2-dimethylpropanamide?
1,1,1,4,4,4-hexafluorobutane-2,3-dione;N-[(4-methoxyphenyl)methyl]-2,2-dimethylpropanamide has a molecular weight of 415.33 g/mol, XLogP of 3.61, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1,4,4,4-hexafluorobutane-2,3-dione;N-[(4-methoxyphenyl)methyl]-2,2-dimethylpropanamide is sourced from PubChem (CID 160974757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).