3,3-difluoro-2,2-dimethyl-1-(3-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)propan-1-one

C15H19F2NO2 — CID 142475941

IUPAC3,3-difluoro-2,2-dimethyl-1-(3-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)propan-1-one
SMILESCC1COc2ccccc2CN1C(=O)C(C)(C)C(F)F
InChIInChI=1S/C15H19F2NO2/c1-10-9-20-12-7-5-4-6-11(12)8-18(10)14(19)15(2,3)13(16)17/h4-7,10,13H,8-9H2,1-3H3
InChIKeyNLCULRLEONBCRX-UHFFFAOYSA-N
MW283.32 g/mol
LogP3.09
Rot. Bonds2

About 3,3-difluoro-2,2-dimethyl-1-(3-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)propan-1-one

3,3-difluoro-2,2-dimethyl-1-(3-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)propan-1-one (PubChem CID 142475941) has the molecular formula C15H19F2NO2 and a molecular weight of 283.32 g/mol. Its IUPAC name is 3,3-difluoro-2,2-dimethyl-1-(3-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)propan-1-one.

Molecular Properties

Compound Name3,3-difluoro-2,2-dimethyl-1-(3-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)propan-1-one
PubChem CID142475941
Molecular FormulaC15H19F2NO2
Molecular Weight283.32 g/mol
Exact Mass283.14
IUPAC Name3,3-difluoro-2,2-dimethyl-1-(3-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)propan-1-one
SMILESCC1COc2ccccc2CN1C(=O)C(C)(C)C(F)F
InChIInChI=1S/C15H19F2NO2/c1-10-9-20-12-7-5-4-6-11(12)8-18(10)14(19)15(2,3)13(16)17/h4-7,10,13H,8-9H2,1-3H3
InChIKeyNLCULRLEONBCRX-UHFFFAOYSA-N
XLogP3.09
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.32
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3,3-difluoro-2,2-dimethyl-1-(3-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)propan-1-one?
The IUPAC name of 3,3-difluoro-2,2-dimethyl-1-(3-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)propan-1-one (CID 142475941) is 3,3-difluoro-2,2-dimethyl-1-(3-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)propan-1-one.
What is the SMILES notation for 3,3-difluoro-2,2-dimethyl-1-(3-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)propan-1-one?
The canonical SMILES for 3,3-difluoro-2,2-dimethyl-1-(3-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)propan-1-one is CC1COc2ccccc2CN1C(=O)C(C)(C)C(F)F.
What is the InChIKey of 3,3-difluoro-2,2-dimethyl-1-(3-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)propan-1-one?
The InChIKey is NLCULRLEONBCRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19F2NO2/c1-10-9-20-12-7-5-4-6-11(12)8-18(10)14(19)15(2,3)13(16)17/h4-7,10,13H,8-9H2,1-3H3.
What are the key properties of 3,3-difluoro-2,2-dimethyl-1-(3-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)propan-1-one?
3,3-difluoro-2,2-dimethyl-1-(3-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)propan-1-one has a molecular weight of 283.32 g/mol, XLogP of 3.09, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-difluoro-2,2-dimethyl-1-(3-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)propan-1-one is sourced from PubChem (CID 142475941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).