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

C16H17F6NO4 — CID 158094253

IUPAC1,1,1,4,4,4-hexafluorobutane-2,3-dione;N-(4-methoxyphenyl)-2,2-dimethylpropanamide
SMILESCOc1ccc(NC(=O)C(C)(C)C)cc1.O=C(C(=O)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C12H17NO2.C4F6O2/c1-12(2,3)11(14)13-9-5-7-10(15-4)8-6-9;5-3(6,7)1(11)2(12)4(8,9)10/h5-8H,1-4H3,(H,13,14);
InChIKeyFOMCFHKEVULWLY-UHFFFAOYSA-N
MW401.30 g/mol
LogP3.93
Rot. Bonds3

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

1,1,1,4,4,4-hexafluorobutane-2,3-dione;N-(4-methoxyphenyl)-2,2-dimethylpropanamide (PubChem CID 158094253) has the molecular formula C16H17F6NO4 and a molecular weight of 401.30 g/mol. Its IUPAC name is 1,1,1,4,4,4-hexafluorobutane-2,3-dione;N-(4-methoxyphenyl)-2,2-dimethylpropanamide.

Molecular Properties

Compound Name1,1,1,4,4,4-hexafluorobutane-2,3-dione;N-(4-methoxyphenyl)-2,2-dimethylpropanamide
PubChem CID158094253
Molecular FormulaC16H17F6NO4
Molecular Weight401.30 g/mol
Exact Mass401.11
IUPAC Name1,1,1,4,4,4-hexafluorobutane-2,3-dione;N-(4-methoxyphenyl)-2,2-dimethylpropanamide
SMILESCOc1ccc(NC(=O)C(C)(C)C)cc1.O=C(C(=O)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C12H17NO2.C4F6O2/c1-12(2,3)11(14)13-9-5-7-10(15-4)8-6-9;5-3(6,7)1(11)2(12)4(8,9)10/h5-8H,1-4H3,(H,13,14);
InChIKeyFOMCFHKEVULWLY-UHFFFAOYSA-N
XLogP3.93
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.30
LogP ≤ 53.93
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

2-amino-3,3,3-trifluoro-N-(4-methoxyphenyl)-2-methylpropanamide
CID 79788488
1,1,1,4,4,4-hexafluorobutane-2,3-dione;N-[(4-methoxyphenyl)methyl]-2,2-dimethylpropanamide
CID 160974757
2,2-difluoro-3-hydroxy-N-(4-methoxyphenyl)propanamide
CID 139665561
2-amino-N-(4-methoxyphenyl)-2-methylpropanamide;hydrochloride
CID 56832266
3,3,3-trifluoro-2,2-bis(4-methoxyanilino)-N-(4-methoxyphenyl)propanamide
CID 2380112
N-[4-[(4-methoxyphenyl)methylsulfanyl]phenyl]-2,2-dimethylpropanamide
CID 20712298
N-[2-(4-methoxyanilino)-2-oxoethyl]-2,2-dimethylpropanamide
CID 771979
2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluoro-N-(4-methoxyphenyl)nonanamide
CID 5048807
2-amino-N-(4-methoxyphenyl)-2-phenylpropanamide
CID 62487859
N-(4-fluorophenyl)-2-(4-methoxyphenyl)-2-methylpropanamide
CID 110438737
N-[3-[[2-(4-methoxyanilino)-2-oxoethyl]amino]phenyl]-2,2-dimethylpropanamide
CID 31760902
4-(2,2-dimethylpropanoylamino)-N-[2-[(4-methoxyphenyl)carbamoylamino]ethyl]benzamide
CID 121063356

Frequently Asked Questions

What is the IUPAC name of 1,1,1,4,4,4-hexafluorobutane-2,3-dione;N-(4-methoxyphenyl)-2,2-dimethylpropanamide?
The IUPAC name of 1,1,1,4,4,4-hexafluorobutane-2,3-dione;N-(4-methoxyphenyl)-2,2-dimethylpropanamide (CID 158094253) is 1,1,1,4,4,4-hexafluorobutane-2,3-dione;N-(4-methoxyphenyl)-2,2-dimethylpropanamide.
What is the SMILES notation for 1,1,1,4,4,4-hexafluorobutane-2,3-dione;N-(4-methoxyphenyl)-2,2-dimethylpropanamide?
The canonical SMILES for 1,1,1,4,4,4-hexafluorobutane-2,3-dione;N-(4-methoxyphenyl)-2,2-dimethylpropanamide is COc1ccc(NC(=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)-2,2-dimethylpropanamide?
The InChIKey is FOMCFHKEVULWLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO2.C4F6O2/c1-12(2,3)11(14)13-9-5-7-10(15-4)8-6-9;5-3(6,7)1(11)2(12)4(8,9)10/h5-8H,1-4H3,(H,13,14);.
What are the key properties of 1,1,1,4,4,4-hexafluorobutane-2,3-dione;N-(4-methoxyphenyl)-2,2-dimethylpropanamide?
1,1,1,4,4,4-hexafluorobutane-2,3-dione;N-(4-methoxyphenyl)-2,2-dimethylpropanamide has a molecular weight of 401.30 g/mol, XLogP of 3.93, 3 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)-2,2-dimethylpropanamide is sourced from PubChem (CID 158094253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).