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

C14H16F3NO2 — CID 142476014

IUPAC3,3-difluoro-1-(9-fluoro-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2,2-dimethylpropan-1-one
SMILESCC(C)(C(=O)N1CCOc2c(F)cccc2C1)C(F)F
InChIInChI=1S/C14H16F3NO2/c1-14(2,12(16)17)13(19)18-6-7-20-11-9(8-18)4-3-5-10(11)15/h3-5,12H,6-8H2,1-2H3
InChIKeyZKIMPSMBVRCBJL-UHFFFAOYSA-N
MW287.28 g/mol
LogP2.84
Rot. Bonds2

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

3,3-difluoro-1-(9-fluoro-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2,2-dimethylpropan-1-one (PubChem CID 142476014) has the molecular formula C14H16F3NO2 and a molecular weight of 287.28 g/mol. Its IUPAC name is 3,3-difluoro-1-(9-fluoro-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2,2-dimethylpropan-1-one.

Molecular Properties

Compound Name3,3-difluoro-1-(9-fluoro-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2,2-dimethylpropan-1-one
PubChem CID142476014
Molecular FormulaC14H16F3NO2
Molecular Weight287.28 g/mol
Exact Mass287.11
IUPAC Name3,3-difluoro-1-(9-fluoro-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2,2-dimethylpropan-1-one
SMILESCC(C)(C(=O)N1CCOc2c(F)cccc2C1)C(F)F
InChIInChI=1S/C14H16F3NO2/c1-14(2,12(16)17)13(19)18-6-7-20-11-9(8-18)4-3-5-10(11)15/h3-5,12H,6-8H2,1-2H3
InChIKeyZKIMPSMBVRCBJL-UHFFFAOYSA-N
XLogP2.84
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.28
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3,3-difluoro-1-(9-fluoro-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2,2-dimethylpropan-1-one?
The IUPAC name of 3,3-difluoro-1-(9-fluoro-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2,2-dimethylpropan-1-one (CID 142476014) is 3,3-difluoro-1-(9-fluoro-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2,2-dimethylpropan-1-one.
What is the SMILES notation for 3,3-difluoro-1-(9-fluoro-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2,2-dimethylpropan-1-one?
The canonical SMILES for 3,3-difluoro-1-(9-fluoro-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2,2-dimethylpropan-1-one is CC(C)(C(=O)N1CCOc2c(F)cccc2C1)C(F)F.
What is the InChIKey of 3,3-difluoro-1-(9-fluoro-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2,2-dimethylpropan-1-one?
The InChIKey is ZKIMPSMBVRCBJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F3NO2/c1-14(2,12(16)17)13(19)18-6-7-20-11-9(8-18)4-3-5-10(11)15/h3-5,12H,6-8H2,1-2H3.
What are the key properties of 3,3-difluoro-1-(9-fluoro-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2,2-dimethylpropan-1-one?
3,3-difluoro-1-(9-fluoro-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2,2-dimethylpropan-1-one has a molecular weight of 287.28 g/mol, XLogP of 2.84, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-difluoro-1-(9-fluoro-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2,2-dimethylpropan-1-one is sourced from PubChem (CID 142476014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).