3,3,3-trifluoro-1-(7-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)propan-1-one

C13H14F3NO3 — CID 166236260

IUPAC3,3,3-trifluoro-1-(7-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)propan-1-one
SMILESCOc1ccc2c(c1)CN(C(=O)CC(F)(F)F)CCO2
InChIInChI=1S/C13H14F3NO3/c1-19-10-2-3-11-9(6-10)8-17(4-5-20-11)12(18)7-13(14,15)16/h2-3,6H,4-5,7-8H2,1H3
InChIKeyXPNGDTRPNPTVBA-UHFFFAOYSA-N
MW289.25 g/mol
LogP2.37
Rot. Bonds2

About 3,3,3-trifluoro-1-(7-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)propan-1-one

3,3,3-trifluoro-1-(7-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)propan-1-one (PubChem CID 166236260) has the molecular formula C13H14F3NO3 and a molecular weight of 289.25 g/mol. Its IUPAC name is 3,3,3-trifluoro-1-(7-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)propan-1-one.

Molecular Properties

Compound Name3,3,3-trifluoro-1-(7-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)propan-1-one
PubChem CID166236260
Molecular FormulaC13H14F3NO3
Molecular Weight289.25 g/mol
Exact Mass289.09
IUPAC Name3,3,3-trifluoro-1-(7-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)propan-1-one
SMILESCOc1ccc2c(c1)CN(C(=O)CC(F)(F)F)CCO2
InChIInChI=1S/C13H14F3NO3/c1-19-10-2-3-11-9(6-10)8-17(4-5-20-11)12(18)7-13(14,15)16/h2-3,6H,4-5,7-8H2,1H3
InChIKeyXPNGDTRPNPTVBA-UHFFFAOYSA-N
XLogP2.37
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.25
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[7-(methoxymethyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-(4-methoxyphenyl)ethanone
CID 90383727
1-[7-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-3,3,3-trifluoropropan-1-one
CID 91924339
1-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2-(4-methoxyphenyl)ethanone
CID 50840918
2-oxo-2-[7-(trifluoromethoxy)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]acetamide
CID 25118465
[7-(hydroxymethyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(4-methoxyphenyl)methanone
CID 144692530
2-(4-methoxyphenoxy)-1-[7-(phenylmethoxymethyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethanone
CID 50837905
(5S)-5-[3-(7-chloro-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-3-oxopropyl]-5-[(2-fluoro-5-methoxyphenyl)methyl]pyrrolidin-2-one
CID 42210699
2-chloro-1-(7-fluoro-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethanone
CID 121215418
3,3,3-trifluoro-1-[(2R)-2-[(3-methoxyphenyl)methyl]morpholin-4-yl]propan-1-one
CID 42189451
2-(4-methoxyphenyl)-1-(3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinolin-7-yl)ethanone
CID 110647096
N-[[4-[2-(4-methoxyphenoxy)acetyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]-N-(4-methylphenyl)acetamide
CID 20975037
methyl 1-[[4-(3,3-dimethylbutanoyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]piperidine-4-carboxylate
CID 42441977

Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-1-(7-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)propan-1-one?
The IUPAC name of 3,3,3-trifluoro-1-(7-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)propan-1-one (CID 166236260) is 3,3,3-trifluoro-1-(7-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)propan-1-one.
What is the SMILES notation for 3,3,3-trifluoro-1-(7-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)propan-1-one?
The canonical SMILES for 3,3,3-trifluoro-1-(7-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)propan-1-one is COc1ccc2c(c1)CN(C(=O)CC(F)(F)F)CCO2.
What is the InChIKey of 3,3,3-trifluoro-1-(7-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)propan-1-one?
The InChIKey is XPNGDTRPNPTVBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F3NO3/c1-19-10-2-3-11-9(6-10)8-17(4-5-20-11)12(18)7-13(14,15)16/h2-3,6H,4-5,7-8H2,1H3.
What are the key properties of 3,3,3-trifluoro-1-(7-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)propan-1-one?
3,3,3-trifluoro-1-(7-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)propan-1-one has a molecular weight of 289.25 g/mol, XLogP of 2.37, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-1-(7-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)propan-1-one is sourced from PubChem (CID 166236260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).