2,2-dimethyl-N-[4-methyl-2-(2,2,3,3-tetrafluoro-1,4-benzodioxin-5-yl)phenyl]propanamide

C20H19F4NO3 — CID 19045051

IUPAC2,2-dimethyl-N-[4-methyl-2-(2,2,3,3-tetrafluoro-1,4-benzodioxin-5-yl)phenyl]propanamide
SMILESCc1ccc(NC(=O)C(C)(C)C)c(-c2cccc3c2OC(F)(F)C(F)(F)O3)c1
InChIInChI=1S/C20H19F4NO3/c1-11-8-9-14(25-17(26)18(2,3)4)13(10-11)12-6-5-7-15-16(12)28-20(23,24)19(21,22)27-15/h5-10H,1-4H3,(H,25,26)
InChIKeyDFCJPNSOAKGQDW-UHFFFAOYSA-N
MW397.37 g/mol
LogP5.60
Rot. Bonds2

About 2,2-dimethyl-N-[4-methyl-2-(2,2,3,3-tetrafluoro-1,4-benzodioxin-5-yl)phenyl]propanamide

2,2-dimethyl-N-[4-methyl-2-(2,2,3,3-tetrafluoro-1,4-benzodioxin-5-yl)phenyl]propanamide (PubChem CID 19045051) has the molecular formula C20H19F4NO3 and a molecular weight of 397.37 g/mol. Its IUPAC name is 2,2-dimethyl-N-[4-methyl-2-(2,2,3,3-tetrafluoro-1,4-benzodioxin-5-yl)phenyl]propanamide.

Molecular Properties

Compound Name2,2-dimethyl-N-[4-methyl-2-(2,2,3,3-tetrafluoro-1,4-benzodioxin-5-yl)phenyl]propanamide
PubChem CID19045051
Molecular FormulaC20H19F4NO3
Molecular Weight397.37 g/mol
Exact Mass397.13
IUPAC Name2,2-dimethyl-N-[4-methyl-2-(2,2,3,3-tetrafluoro-1,4-benzodioxin-5-yl)phenyl]propanamide
SMILESCc1ccc(NC(=O)C(C)(C)C)c(-c2cccc3c2OC(F)(F)C(F)(F)O3)c1
InChIInChI=1S/C20H19F4NO3/c1-11-8-9-14(25-17(26)18(2,3)4)13(10-11)12-6-5-7-15-16(12)28-20(23,24)19(21,22)27-15/h5-10H,1-4H3,(H,25,26)
InChIKeyDFCJPNSOAKGQDW-UHFFFAOYSA-N
XLogP5.60
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.37
LogP ≤ 55.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Related Compounds

N-(2-fluoro-4-methylphenyl)-2,2-dimethylpropanamide
CID 24898894
N-(2-iodo-4-methylphenyl)-2,2-dimethylpropanamide
CID 532037
N-(2,2-difluoro-1,3-benzodioxol-4-yl)-2,2,2-trifluoroacetamide
CID 121234944
N-[2,3-bis(2,2-dimethylpropanoylamino)phenyl]-2,2-dimethylpropanamide
CID 141287633
N-(2,6-difluorophenyl)-N'-(2,4-dimethylphenyl)-2,2-dimethylpropanediamide
CID 108967857
[2-(3-fluorophenyl)-4-methylphenyl]carbamic acid
CID 69316354
2-(2,2-dimethylpropanoylamino)-6-methylbenzoate
CID 102356680
N-[2-(4-hydroxybut-1-ynyl)-4-methylphenyl]-2,2-dimethylpropanamide
CID 55025099
N-(1,3-dioxo-2-phenylisoindol-4-yl)-2,2-dimethylpropanamide
CID 960391
3-(2,2-difluoro-1,3-benzodioxol-4-yl)-4-methyl-1H-pyrrole;molecular hydrogen
CID 144607700
N-(2-fluoro-4-hydroxyphenyl)-2,2-dimethylpropanamide
CID 64795167
N-(2-fluoro-4-methylphenyl)-2-methyl-2-(methylamino)propanamide
CID 62835057

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-N-[4-methyl-2-(2,2,3,3-tetrafluoro-1,4-benzodioxin-5-yl)phenyl]propanamide?
The IUPAC name of 2,2-dimethyl-N-[4-methyl-2-(2,2,3,3-tetrafluoro-1,4-benzodioxin-5-yl)phenyl]propanamide (CID 19045051) is 2,2-dimethyl-N-[4-methyl-2-(2,2,3,3-tetrafluoro-1,4-benzodioxin-5-yl)phenyl]propanamide.
What is the SMILES notation for 2,2-dimethyl-N-[4-methyl-2-(2,2,3,3-tetrafluoro-1,4-benzodioxin-5-yl)phenyl]propanamide?
The canonical SMILES for 2,2-dimethyl-N-[4-methyl-2-(2,2,3,3-tetrafluoro-1,4-benzodioxin-5-yl)phenyl]propanamide is Cc1ccc(NC(=O)C(C)(C)C)c(-c2cccc3c2OC(F)(F)C(F)(F)O3)c1.
What is the InChIKey of 2,2-dimethyl-N-[4-methyl-2-(2,2,3,3-tetrafluoro-1,4-benzodioxin-5-yl)phenyl]propanamide?
The InChIKey is DFCJPNSOAKGQDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F4NO3/c1-11-8-9-14(25-17(26)18(2,3)4)13(10-11)12-6-5-7-15-16(12)28-20(23,24)19(21,22)27-15/h5-10H,1-4H3,(H,25,26).
What are the key properties of 2,2-dimethyl-N-[4-methyl-2-(2,2,3,3-tetrafluoro-1,4-benzodioxin-5-yl)phenyl]propanamide?
2,2-dimethyl-N-[4-methyl-2-(2,2,3,3-tetrafluoro-1,4-benzodioxin-5-yl)phenyl]propanamide has a molecular weight of 397.37 g/mol, XLogP of 5.60, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-N-[4-methyl-2-(2,2,3,3-tetrafluoro-1,4-benzodioxin-5-yl)phenyl]propanamide is sourced from PubChem (CID 19045051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).