6,6-difluoro-5-[2-fluoro-5-(2-trimethylsilylethynyl)phenyl]-5,7,7-trimethyl-2H-1,4-oxazepin-3-amine

C19H25F3N2OSi — CID 77492768

IUPAC6,6-difluoro-5-[2-fluoro-5-(2-trimethylsilylethynyl)phenyl]-5,7,7-trimethyl-2H-1,4-oxazepin-3-amine
SMILESCC1(C)OCC(N)=NC(C)(c2cc(C#C[Si](C)(C)C)ccc2F)C1(F)F
InChIInChI=1S/C19H25F3N2OSi/c1-17(2)19(21,22)18(3,24-16(23)12-25-17)14-11-13(7-8-15(14)20)9-10-26(4,5)6/h7-8,11H,12H2,1-6H3,(H2,23,24)
InChIKeyKRNCKBBKOQKOOV-UHFFFAOYSA-N
MW382.50 g/mol
LogP4.07
Rot. Bonds1

About 6,6-difluoro-5-[2-fluoro-5-(2-trimethylsilylethynyl)phenyl]-5,7,7-trimethyl-2H-1,4-oxazepin-3-amine

6,6-difluoro-5-[2-fluoro-5-(2-trimethylsilylethynyl)phenyl]-5,7,7-trimethyl-2H-1,4-oxazepin-3-amine (PubChem CID 77492768) has the molecular formula C19H25F3N2OSi and a molecular weight of 382.50 g/mol. Its IUPAC name is 6,6-difluoro-5-[2-fluoro-5-(2-trimethylsilylethynyl)phenyl]-5,7,7-trimethyl-2H-1,4-oxazepin-3-amine.

Molecular Properties

Compound Name6,6-difluoro-5-[2-fluoro-5-(2-trimethylsilylethynyl)phenyl]-5,7,7-trimethyl-2H-1,4-oxazepin-3-amine
PubChem CID77492768
Molecular FormulaC19H25F3N2OSi
Molecular Weight382.50 g/mol
Exact Mass382.17
IUPAC Name6,6-difluoro-5-[2-fluoro-5-(2-trimethylsilylethynyl)phenyl]-5,7,7-trimethyl-2H-1,4-oxazepin-3-amine
SMILESCC1(C)OCC(N)=NC(C)(c2cc(C#C[Si](C)(C)C)ccc2F)C1(F)F
InChIInChI=1S/C19H25F3N2OSi/c1-17(2)19(21,22)18(3,24-16(23)12-25-17)14-11-13(7-8-15(14)20)9-10-26(4,5)6/h7-8,11H,12H2,1-6H3,(H2,23,24)
InChIKeyKRNCKBBKOQKOOV-UHFFFAOYSA-N
XLogP4.07
TPSA47.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.50
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6,6-difluoro-5-[2-fluoro-5-(2-trimethylsilylethynyl)phenyl]-5,7,7-trimethyl-2H-1,4-oxazepin-3-amine?
The IUPAC name of 6,6-difluoro-5-[2-fluoro-5-(2-trimethylsilylethynyl)phenyl]-5,7,7-trimethyl-2H-1,4-oxazepin-3-amine (CID 77492768) is 6,6-difluoro-5-[2-fluoro-5-(2-trimethylsilylethynyl)phenyl]-5,7,7-trimethyl-2H-1,4-oxazepin-3-amine.
What is the SMILES notation for 6,6-difluoro-5-[2-fluoro-5-(2-trimethylsilylethynyl)phenyl]-5,7,7-trimethyl-2H-1,4-oxazepin-3-amine?
The canonical SMILES for 6,6-difluoro-5-[2-fluoro-5-(2-trimethylsilylethynyl)phenyl]-5,7,7-trimethyl-2H-1,4-oxazepin-3-amine is CC1(C)OCC(N)=NC(C)(c2cc(C#C[Si](C)(C)C)ccc2F)C1(F)F.
What is the InChIKey of 6,6-difluoro-5-[2-fluoro-5-(2-trimethylsilylethynyl)phenyl]-5,7,7-trimethyl-2H-1,4-oxazepin-3-amine?
The InChIKey is KRNCKBBKOQKOOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25F3N2OSi/c1-17(2)19(21,22)18(3,24-16(23)12-25-17)14-11-13(7-8-15(14)20)9-10-26(4,5)6/h7-8,11H,12H2,1-6H3,(H2,23,24).
What are the key properties of 6,6-difluoro-5-[2-fluoro-5-(2-trimethylsilylethynyl)phenyl]-5,7,7-trimethyl-2H-1,4-oxazepin-3-amine?
6,6-difluoro-5-[2-fluoro-5-(2-trimethylsilylethynyl)phenyl]-5,7,7-trimethyl-2H-1,4-oxazepin-3-amine has a molecular weight of 382.50 g/mol, XLogP of 4.07, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6,6-difluoro-5-[2-fluoro-5-(2-trimethylsilylethynyl)phenyl]-5,7,7-trimethyl-2H-1,4-oxazepin-3-amine is sourced from PubChem (CID 77492768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).