cyclopropyl-[(6R)-6-[4-(trifluoromethyl)phenoxy]-1,4-oxazepan-4-yl]methanone

C16H18F3NO3 — CID 75536872

IUPACcyclopropyl-[(6R)-6-[4-(trifluoromethyl)phenoxy]-1,4-oxazepan-4-yl]methanone
SMILESO=C(C1CC1)N1CCOC[C@H](Oc2ccc(C(F)(F)F)cc2)C1
InChIInChI=1S/C16H18F3NO3/c17-16(18,19)12-3-5-13(6-4-12)23-14-9-20(7-8-22-10-14)15(21)11-1-2-11/h3-6,11,14H,1-2,7-10H2/t14-/m1/s1
InChIKeyYPHDDGLJKROFFS-CQSZACIVSA-N
MW329.32 g/mol
LogP2.72
Rot. Bonds3

About cyclopropyl-[(6R)-6-[4-(trifluoromethyl)phenoxy]-1,4-oxazepan-4-yl]methanone

cyclopropyl-[(6R)-6-[4-(trifluoromethyl)phenoxy]-1,4-oxazepan-4-yl]methanone (PubChem CID 75536872) has the molecular formula C16H18F3NO3 and a molecular weight of 329.32 g/mol. Its IUPAC name is cyclopropyl-[(6R)-6-[4-(trifluoromethyl)phenoxy]-1,4-oxazepan-4-yl]methanone.

Molecular Properties

Compound Namecyclopropyl-[(6R)-6-[4-(trifluoromethyl)phenoxy]-1,4-oxazepan-4-yl]methanone
PubChem CID75536872
Molecular FormulaC16H18F3NO3
Molecular Weight329.32 g/mol
Exact Mass329.12
IUPAC Namecyclopropyl-[(6R)-6-[4-(trifluoromethyl)phenoxy]-1,4-oxazepan-4-yl]methanone
SMILESO=C(C1CC1)N1CCOC[C@H](Oc2ccc(C(F)(F)F)cc2)C1
InChIInChI=1S/C16H18F3NO3/c17-16(18,19)12-3-5-13(6-4-12)23-14-9-20(7-8-22-10-14)15(21)11-1-2-11/h3-6,11,14H,1-2,7-10H2/t14-/m1/s1
InChIKeyYPHDDGLJKROFFS-CQSZACIVSA-N
XLogP2.72
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.32
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

oxan-4-yl-[(6R)-6-phenoxy-1,4-oxazepan-4-yl]methanone
CID 75411596
(3-methoxyphenyl)-[(6R)-6-[4-(trifluoromethyl)phenoxy]-1,4-oxazepan-4-yl]methanone
CID 75411585
(3S)-3-[4-(trifluoromethyl)phenoxy]pyrrolidine-1-carboxylic acid
CID 175135309
cyclopropyl-[6-[(6-methyl-2-pyridinyl)oxy]-1,4-oxazepan-4-yl]methanone
CID 163058862
[(6R)-6-pyrazin-2-yloxy-1,4-oxazepan-4-yl]-[4-(trifluoromethyl)phenyl]methanone
CID 75536905
(3R)-3-[4-(trifluoromethyl)phenoxy]piperidine-1-carboxylic acid
CID 175134415
morpholin-4-yl-[1-[1-[4-(trifluoromethyl)benzoyl]piperidine-4-carbonyl]piperidin-4-yl]methanone
CID 32651661
2-(4-methoxyphenyl)-1-[(6R)-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-1,4-oxazepan-4-yl]ethanone
CID 75367643
1,2-oxazol-5-yl-[(6R)-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-1,4-oxazepan-4-yl]methanone
CID 75411567
morpholin-4-yl-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]methanone
CID 165434630
oxan-4-yl-[3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]methanone
CID 91815793
1-[(6R)-6-(4-methoxyphenoxy)-1,4-oxazepan-4-yl]-2-(4-methoxyphenyl)ethanone
CID 75411631

Frequently Asked Questions

What is the IUPAC name of cyclopropyl-[(6R)-6-[4-(trifluoromethyl)phenoxy]-1,4-oxazepan-4-yl]methanone?
The IUPAC name of cyclopropyl-[(6R)-6-[4-(trifluoromethyl)phenoxy]-1,4-oxazepan-4-yl]methanone (CID 75536872) is cyclopropyl-[(6R)-6-[4-(trifluoromethyl)phenoxy]-1,4-oxazepan-4-yl]methanone.
What is the SMILES notation for cyclopropyl-[(6R)-6-[4-(trifluoromethyl)phenoxy]-1,4-oxazepan-4-yl]methanone?
The canonical SMILES for cyclopropyl-[(6R)-6-[4-(trifluoromethyl)phenoxy]-1,4-oxazepan-4-yl]methanone is O=C(C1CC1)N1CCOC[C@H](Oc2ccc(C(F)(F)F)cc2)C1.
What is the InChIKey of cyclopropyl-[(6R)-6-[4-(trifluoromethyl)phenoxy]-1,4-oxazepan-4-yl]methanone?
The InChIKey is YPHDDGLJKROFFS-CQSZACIVSA-N. The full InChI is InChI=1S/C16H18F3NO3/c17-16(18,19)12-3-5-13(6-4-12)23-14-9-20(7-8-22-10-14)15(21)11-1-2-11/h3-6,11,14H,1-2,7-10H2/t14-/m1/s1.
What are the key properties of cyclopropyl-[(6R)-6-[4-(trifluoromethyl)phenoxy]-1,4-oxazepan-4-yl]methanone?
cyclopropyl-[(6R)-6-[4-(trifluoromethyl)phenoxy]-1,4-oxazepan-4-yl]methanone has a molecular weight of 329.32 g/mol, XLogP of 2.72, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopropyl-[(6R)-6-[4-(trifluoromethyl)phenoxy]-1,4-oxazepan-4-yl]methanone is sourced from PubChem (CID 75536872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).