N-[2,4-difluoro-6-(2-phenylethynyl)phenyl]-2,2-dimethylpropanamide;ethyl 2-methylpropanoate

C25H29F2NO3 — CID 67658666

IUPACN-[2,4-difluoro-6-(2-phenylethynyl)phenyl]-2,2-dimethylpropanamide;ethyl 2-methylpropanoate
SMILESCC(C)(C)C(=O)Nc1c(F)cc(F)cc1C#Cc1ccccc1.CCOC(=O)C(C)C
InChIInChI=1S/C19H17F2NO.C6H12O2/c1-19(2,3)18(23)22-17-14(11-15(20)12-16(17)21)10-9-13-7-5-4-6-8-13;1-4-8-6(7)5(2)3/h4-8,11-12H,1-3H3,(H,22,23);5H,4H2,1-3H3
InChIKeyYZBFJRJMIDWQKE-UHFFFAOYSA-N
MW429.51 g/mol
LogP5.55
Rot. Bonds3

About N-[2,4-difluoro-6-(2-phenylethynyl)phenyl]-2,2-dimethylpropanamide;ethyl 2-methylpropanoate

N-[2,4-difluoro-6-(2-phenylethynyl)phenyl]-2,2-dimethylpropanamide;ethyl 2-methylpropanoate (PubChem CID 67658666) has the molecular formula C25H29F2NO3 and a molecular weight of 429.51 g/mol. Its IUPAC name is N-[2,4-difluoro-6-(2-phenylethynyl)phenyl]-2,2-dimethylpropanamide;ethyl 2-methylpropanoate.

Molecular Properties

Compound NameN-[2,4-difluoro-6-(2-phenylethynyl)phenyl]-2,2-dimethylpropanamide;ethyl 2-methylpropanoate
PubChem CID67658666
Molecular FormulaC25H29F2NO3
Molecular Weight429.51 g/mol
Exact Mass429.21
IUPAC NameN-[2,4-difluoro-6-(2-phenylethynyl)phenyl]-2,2-dimethylpropanamide;ethyl 2-methylpropanoate
SMILESCC(C)(C)C(=O)Nc1c(F)cc(F)cc1C#Cc1ccccc1.CCOC(=O)C(C)C
InChIInChI=1S/C19H17F2NO.C6H12O2/c1-19(2,3)18(23)22-17-14(11-15(20)12-16(17)21)10-9-13-7-5-4-6-8-13;1-4-8-6(7)5(2)3/h4-8,11-12H,1-3H3,(H,22,23);5H,4H2,1-3H3
InChIKeyYZBFJRJMIDWQKE-UHFFFAOYSA-N
XLogP5.55
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.51
LogP ≤ 55.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2,4-difluoro-6-(2-phenylethynyl)phenyl]-2,2-dimethylpropanamide;ethyl 2-methylpropanoate?
The IUPAC name of N-[2,4-difluoro-6-(2-phenylethynyl)phenyl]-2,2-dimethylpropanamide;ethyl 2-methylpropanoate (CID 67658666) is N-[2,4-difluoro-6-(2-phenylethynyl)phenyl]-2,2-dimethylpropanamide;ethyl 2-methylpropanoate.
What is the SMILES notation for N-[2,4-difluoro-6-(2-phenylethynyl)phenyl]-2,2-dimethylpropanamide;ethyl 2-methylpropanoate?
The canonical SMILES for N-[2,4-difluoro-6-(2-phenylethynyl)phenyl]-2,2-dimethylpropanamide;ethyl 2-methylpropanoate is CC(C)(C)C(=O)Nc1c(F)cc(F)cc1C#Cc1ccccc1.CCOC(=O)C(C)C.
What is the InChIKey of N-[2,4-difluoro-6-(2-phenylethynyl)phenyl]-2,2-dimethylpropanamide;ethyl 2-methylpropanoate?
The InChIKey is YZBFJRJMIDWQKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17F2NO.C6H12O2/c1-19(2,3)18(23)22-17-14(11-15(20)12-16(17)21)10-9-13-7-5-4-6-8-13;1-4-8-6(7)5(2)3/h4-8,11-12H,1-3H3,(H,22,23);5H,4H2,1-3H3.
What are the key properties of N-[2,4-difluoro-6-(2-phenylethynyl)phenyl]-2,2-dimethylpropanamide;ethyl 2-methylpropanoate?
N-[2,4-difluoro-6-(2-phenylethynyl)phenyl]-2,2-dimethylpropanamide;ethyl 2-methylpropanoate has a molecular weight of 429.51 g/mol, XLogP of 5.55, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2,4-difluoro-6-(2-phenylethynyl)phenyl]-2,2-dimethylpropanamide;ethyl 2-methylpropanoate is sourced from PubChem (CID 67658666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).