1,1,1,4,4,4-hexafluorobutane-2,3-dione;N-(4-isocyanophenyl)acetamide

C13H8F6N2O3 — CID 162260452

IUPAC1,1,1,4,4,4-hexafluorobutane-2,3-dione;N-(4-isocyanophenyl)acetamide
SMILESO=C(C(=O)C(F)(F)F)C(F)(F)F.[C-]#[N+]c1ccc(NC(C)=O)cc1
InChIInChI=1S/C9H8N2O.C4F6O2/c1-7(12)11-9-5-3-8(10-2)4-6-9;5-3(6,7)1(11)2(12)4(8,9)10/h3-6H,1H3,(H,11,12);
InChIKeyZZEHIYKEOQVKGU-UHFFFAOYSA-N
MW354.21 g/mol
LogP3.44
Rot. Bonds2

About 1,1,1,4,4,4-hexafluorobutane-2,3-dione;N-(4-isocyanophenyl)acetamide

1,1,1,4,4,4-hexafluorobutane-2,3-dione;N-(4-isocyanophenyl)acetamide (PubChem CID 162260452) has the molecular formula C13H8F6N2O3 and a molecular weight of 354.21 g/mol. Its IUPAC name is 1,1,1,4,4,4-hexafluorobutane-2,3-dione;N-(4-isocyanophenyl)acetamide.

Molecular Properties

Compound Name1,1,1,4,4,4-hexafluorobutane-2,3-dione;N-(4-isocyanophenyl)acetamide
PubChem CID162260452
Molecular FormulaC13H8F6N2O3
Molecular Weight354.21 g/mol
Exact Mass354.04
IUPAC Name1,1,1,4,4,4-hexafluorobutane-2,3-dione;N-(4-isocyanophenyl)acetamide
SMILESO=C(C(=O)C(F)(F)F)C(F)(F)F.[C-]#[N+]c1ccc(NC(C)=O)cc1
InChIInChI=1S/C9H8N2O.C4F6O2/c1-7(12)11-9-5-3-8(10-2)4-6-9;5-3(6,7)1(11)2(12)4(8,9)10/h3-6H,1H3,(H,11,12);
InChIKeyZZEHIYKEOQVKGU-UHFFFAOYSA-N
XLogP3.44
TPSA67.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.21
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(4-isocyanophenyl)ethanethioamide
CID 22891715
N-(4-acetamidophenyl)-4,4,4-trifluoro-3-oxobutanamide
CID 22279321
molecular nitrogen;N-[4-(trifluoromethyl)phenyl]acetamide
CID 175275825
N-[4-(1,1,2,2,2-pentafluoroethylsulfanyl)phenyl]acetamide
CID 162538856
N-(4-acetamidophenyl)-2,2,3,3-tetrafluoropropanamide
CID 103731824
1-[4-[(Z)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]-3-(4-isocyanophenyl)urea
CID 123570026
N-(4-methylphenyl)acetamide
CID 7684
2,2,2-trifluoro-N-[4-[(2,2,2-trifluoroacetyl)amino]phenyl]acetamide
CID 5013683
N-[4-[3-(2,2,2-trifluoroethoxy)propylamino]phenyl]acetamide
CID 61491158
N-(4-acetylphenyl)acetamide;fluoromethane
CID 160517938
N-[4-[3,3,3-trifluoro-2-(trifluoromethyl)propanoyl]phenyl]acetamide
CID 103309343
1,1,1,4,4,4-hexafluorobutane-2,3-dione;N-(4-methoxyphenyl)-2,2-dimethylpropanamide
CID 158094253

Frequently Asked Questions

What is the IUPAC name of 1,1,1,4,4,4-hexafluorobutane-2,3-dione;N-(4-isocyanophenyl)acetamide?
The IUPAC name of 1,1,1,4,4,4-hexafluorobutane-2,3-dione;N-(4-isocyanophenyl)acetamide (CID 162260452) is 1,1,1,4,4,4-hexafluorobutane-2,3-dione;N-(4-isocyanophenyl)acetamide.
What is the SMILES notation for 1,1,1,4,4,4-hexafluorobutane-2,3-dione;N-(4-isocyanophenyl)acetamide?
The canonical SMILES for 1,1,1,4,4,4-hexafluorobutane-2,3-dione;N-(4-isocyanophenyl)acetamide is O=C(C(=O)C(F)(F)F)C(F)(F)F.[C-]#[N+]c1ccc(NC(C)=O)cc1.
What is the InChIKey of 1,1,1,4,4,4-hexafluorobutane-2,3-dione;N-(4-isocyanophenyl)acetamide?
The InChIKey is ZZEHIYKEOQVKGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8N2O.C4F6O2/c1-7(12)11-9-5-3-8(10-2)4-6-9;5-3(6,7)1(11)2(12)4(8,9)10/h3-6H,1H3,(H,11,12);.
What are the key properties of 1,1,1,4,4,4-hexafluorobutane-2,3-dione;N-(4-isocyanophenyl)acetamide?
1,1,1,4,4,4-hexafluorobutane-2,3-dione;N-(4-isocyanophenyl)acetamide has a molecular weight of 354.21 g/mol, XLogP of 3.44, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1,4,4,4-hexafluorobutane-2,3-dione;N-(4-isocyanophenyl)acetamide is sourced from PubChem (CID 162260452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).