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

C13H13F4NO2 — CID 142475977

IUPAC3,3,3-trifluoro-1-(9-fluoro-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2-methylpropan-1-one
SMILESCC(C(=O)N1CCOc2c(F)cccc2C1)C(F)(F)F
InChIInChI=1S/C13H13F4NO2/c1-8(13(15,16)17)12(19)18-5-6-20-11-9(7-18)3-2-4-10(11)14/h2-4,8H,5-7H2,1H3
InChIKeyGGXDLVKNMKVXFN-UHFFFAOYSA-N
MW291.24 g/mol
LogP2.75
Rot. Bonds1

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

3,3,3-trifluoro-1-(9-fluoro-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2-methylpropan-1-one (PubChem CID 142475977) has the molecular formula C13H13F4NO2 and a molecular weight of 291.24 g/mol. Its IUPAC name is 3,3,3-trifluoro-1-(9-fluoro-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2-methylpropan-1-one.

Molecular Properties

Compound Name3,3,3-trifluoro-1-(9-fluoro-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2-methylpropan-1-one
PubChem CID142475977
Molecular FormulaC13H13F4NO2
Molecular Weight291.24 g/mol
Exact Mass291.09
IUPAC Name3,3,3-trifluoro-1-(9-fluoro-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2-methylpropan-1-one
SMILESCC(C(=O)N1CCOc2c(F)cccc2C1)C(F)(F)F
InChIInChI=1S/C13H13F4NO2/c1-8(13(15,16)17)12(19)18-5-6-20-11-9(7-18)3-2-4-10(11)14/h2-4,8H,5-7H2,1H3
InChIKeyGGXDLVKNMKVXFN-UHFFFAOYSA-N
XLogP2.75
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.24
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 3,3,3-trifluoro-1-(9-fluoro-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2-methylpropan-1-one with MolForge

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Related Compounds

4,5-dihydro-1,4-benzoxazepin-3(2H)-one
CID 919801
1-((2S,5S)-2,3-dihydro-2,5-methanobenzo[f][1,4]oxaze-pin-4(5H)-yl)-3,3-difluoro-2,2-dimethylpropan-1-one
CID 166099871
US11203600, Example 2
CID 135382454
US11203600, Example 37
CID 142475864
US11203600, Example 33
CID 142475885
US11203600, Example 7
CID 142475914
US11203600, Example 21
CID 142475941
US11203600, Example 23
CID 142475954
US11203600, Example 20
CID 142475967
US11203600, Example 18
CID 142475973
US11203600, Example 22
CID 142476000
US11203600, Example 13
CID 142476014

Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-1-(9-fluoro-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2-methylpropan-1-one?
The IUPAC name of 3,3,3-trifluoro-1-(9-fluoro-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2-methylpropan-1-one (CID 142475977) is 3,3,3-trifluoro-1-(9-fluoro-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2-methylpropan-1-one.
What is the SMILES notation for 3,3,3-trifluoro-1-(9-fluoro-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2-methylpropan-1-one?
The canonical SMILES for 3,3,3-trifluoro-1-(9-fluoro-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2-methylpropan-1-one is CC(C(=O)N1CCOc2c(F)cccc2C1)C(F)(F)F.
What is the InChIKey of 3,3,3-trifluoro-1-(9-fluoro-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2-methylpropan-1-one?
The InChIKey is GGXDLVKNMKVXFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F4NO2/c1-8(13(15,16)17)12(19)18-5-6-20-11-9(7-18)3-2-4-10(11)14/h2-4,8H,5-7H2,1H3.
What are the key properties of 3,3,3-trifluoro-1-(9-fluoro-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2-methylpropan-1-one?
3,3,3-trifluoro-1-(9-fluoro-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2-methylpropan-1-one has a molecular weight of 291.24 g/mol, XLogP of 2.75, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-1-(9-fluoro-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2-methylpropan-1-one is sourced from PubChem (CID 142475977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).