4,4-difluoro-1-(9-fluoro-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2,2-dimethylbutan-1-one

C15H18F3NO2 — CID 142476101

IUPAC4,4-difluoro-1-(9-fluoro-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2,2-dimethylbutan-1-one
SMILESCC(C)(CC(F)F)C(=O)N1CCOc2c(F)cccc2C1
InChIInChI=1S/C15H18F3NO2/c1-15(2,8-12(17)18)14(20)19-6-7-21-13-10(9-19)4-3-5-11(13)16/h3-5,12H,6-9H2,1-2H3
InChIKeyNLODSIKKKDQFSR-UHFFFAOYSA-N
MW301.31 g/mol
LogP3.23
Rot. Bonds3

About 4,4-difluoro-1-(9-fluoro-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2,2-dimethylbutan-1-one

4,4-difluoro-1-(9-fluoro-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2,2-dimethylbutan-1-one (PubChem CID 142476101) has the molecular formula C15H18F3NO2 and a molecular weight of 301.31 g/mol. Its IUPAC name is 4,4-difluoro-1-(9-fluoro-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2,2-dimethylbutan-1-one.

Molecular Properties

Compound Name4,4-difluoro-1-(9-fluoro-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2,2-dimethylbutan-1-one
PubChem CID142476101
Molecular FormulaC15H18F3NO2
Molecular Weight301.31 g/mol
Exact Mass301.13
IUPAC Name4,4-difluoro-1-(9-fluoro-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2,2-dimethylbutan-1-one
SMILESCC(C)(CC(F)F)C(=O)N1CCOc2c(F)cccc2C1
InChIInChI=1S/C15H18F3NO2/c1-15(2,8-12(17)18)14(20)19-6-7-21-13-10(9-19)4-3-5-11(13)16/h3-5,12H,6-9H2,1-2H3
InChIKeyNLODSIKKKDQFSR-UHFFFAOYSA-N
XLogP3.23
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.31
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4,4-difluoro-1-(9-fluoro-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2,2-dimethylbutan-1-one?
The IUPAC name of 4,4-difluoro-1-(9-fluoro-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2,2-dimethylbutan-1-one (CID 142476101) is 4,4-difluoro-1-(9-fluoro-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2,2-dimethylbutan-1-one.
What is the SMILES notation for 4,4-difluoro-1-(9-fluoro-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2,2-dimethylbutan-1-one?
The canonical SMILES for 4,4-difluoro-1-(9-fluoro-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2,2-dimethylbutan-1-one is CC(C)(CC(F)F)C(=O)N1CCOc2c(F)cccc2C1.
What is the InChIKey of 4,4-difluoro-1-(9-fluoro-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2,2-dimethylbutan-1-one?
The InChIKey is NLODSIKKKDQFSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18F3NO2/c1-15(2,8-12(17)18)14(20)19-6-7-21-13-10(9-19)4-3-5-11(13)16/h3-5,12H,6-9H2,1-2H3.
What are the key properties of 4,4-difluoro-1-(9-fluoro-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2,2-dimethylbutan-1-one?
4,4-difluoro-1-(9-fluoro-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2,2-dimethylbutan-1-one has a molecular weight of 301.31 g/mol, XLogP of 3.23, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-difluoro-1-(9-fluoro-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2,2-dimethylbutan-1-one is sourced from PubChem (CID 142476101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).