2-[2-[(2S,3S)-2-methyl-3-(trifluoromethyl)morpholin-4-yl]-2-oxoethoxy]benzonitrile

C15H15F3N2O3 — CID 167863445

IUPAC2-[2-[(2S,3S)-2-methyl-3-(trifluoromethyl)morpholin-4-yl]-2-oxoethoxy]benzonitrile
SMILESC[C@@H]1OCCN(C(=O)COc2ccccc2C#N)[C@@H]1C(F)(F)F
InChIInChI=1S/C15H15F3N2O3/c1-10-14(15(16,17)18)20(6-7-22-10)13(21)9-23-12-5-3-2-4-11(12)8-19/h2-5,10,14H,6-7,9H2,1H3/t10-,14-/m0/s1
InChIKeyQAIMONKDCXQGGE-HZMBPMFUSA-N
MW328.29 g/mol
LogP2.12
Rot. Bonds3

About 2-[2-[(2S,3S)-2-methyl-3-(trifluoromethyl)morpholin-4-yl]-2-oxoethoxy]benzonitrile

2-[2-[(2S,3S)-2-methyl-3-(trifluoromethyl)morpholin-4-yl]-2-oxoethoxy]benzonitrile (PubChem CID 167863445) has the molecular formula C15H15F3N2O3 and a molecular weight of 328.29 g/mol. Its IUPAC name is 2-[2-[(2S,3S)-2-methyl-3-(trifluoromethyl)morpholin-4-yl]-2-oxoethoxy]benzonitrile.

Molecular Properties

Compound Name2-[2-[(2S,3S)-2-methyl-3-(trifluoromethyl)morpholin-4-yl]-2-oxoethoxy]benzonitrile
PubChem CID167863445
Molecular FormulaC15H15F3N2O3
Molecular Weight328.29 g/mol
Exact Mass328.10
IUPAC Name2-[2-[(2S,3S)-2-methyl-3-(trifluoromethyl)morpholin-4-yl]-2-oxoethoxy]benzonitrile
SMILESC[C@@H]1OCCN(C(=O)COc2ccccc2C#N)[C@@H]1C(F)(F)F
InChIInChI=1S/C15H15F3N2O3/c1-10-14(15(16,17)18)20(6-7-22-10)13(21)9-23-12-5-3-2-4-11(12)8-19/h2-5,10,14H,6-7,9H2,1H3/t10-,14-/m0/s1
InChIKeyQAIMONKDCXQGGE-HZMBPMFUSA-N
XLogP2.12
TPSA62.56 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.29
LogP ≤ 52.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[2-[(3S)-3-methylmorpholin-4-yl]-2-oxoethoxy]benzonitrile
CID 93044931
2-[2-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]-2-oxoethoxy]benzonitrile
CID 102738509
2-[2-[3-(2-methoxycyclopentyl)morpholin-4-yl]-2-oxoethoxy]benzonitrile
CID 128987997
2-[2-[3-(2-hydroxycyclopentyl)morpholin-4-yl]-2-oxoethoxy]benzonitrile
CID 128987967
1-[2-(2-cyanophenoxy)acetyl]pyrrolidine-2-carboxamide
CID 43183682
2-[2-(2,2-dimethylmorpholin-4-yl)-2-oxoethoxy]benzonitrile
CID 35026256
2-[2-oxo-2-[4-(oxolan-2-ylmethyl)piperazin-1-yl]ethoxy]benzonitrile
CID 51165264
2-[2-(3-methoxypyrrolidin-1-yl)-2-oxoethoxy]benzonitrile
CID 103533289
2-[2-(2-ethyl-5-methylpyrrolidin-1-yl)-2-oxoethoxy]benzonitrile
CID 83137794
2-[2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethoxy]benzonitrile
CID 4303205
2-[2-(2,3-dihydro-1,4-benzoxazin-4-yl)-2-oxoethoxy]benzonitrile
CID 31921669
2-[2-[4-(3-cyclopentylpropanoyl)piperazin-1-yl]-2-oxoethoxy]benzonitrile
CID 38607341

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(2S,3S)-2-methyl-3-(trifluoromethyl)morpholin-4-yl]-2-oxoethoxy]benzonitrile?
The IUPAC name of 2-[2-[(2S,3S)-2-methyl-3-(trifluoromethyl)morpholin-4-yl]-2-oxoethoxy]benzonitrile (CID 167863445) is 2-[2-[(2S,3S)-2-methyl-3-(trifluoromethyl)morpholin-4-yl]-2-oxoethoxy]benzonitrile.
What is the SMILES notation for 2-[2-[(2S,3S)-2-methyl-3-(trifluoromethyl)morpholin-4-yl]-2-oxoethoxy]benzonitrile?
The canonical SMILES for 2-[2-[(2S,3S)-2-methyl-3-(trifluoromethyl)morpholin-4-yl]-2-oxoethoxy]benzonitrile is C[C@@H]1OCCN(C(=O)COc2ccccc2C#N)[C@@H]1C(F)(F)F.
What is the InChIKey of 2-[2-[(2S,3S)-2-methyl-3-(trifluoromethyl)morpholin-4-yl]-2-oxoethoxy]benzonitrile?
The InChIKey is QAIMONKDCXQGGE-HZMBPMFUSA-N. The full InChI is InChI=1S/C15H15F3N2O3/c1-10-14(15(16,17)18)20(6-7-22-10)13(21)9-23-12-5-3-2-4-11(12)8-19/h2-5,10,14H,6-7,9H2,1H3/t10-,14-/m0/s1.
What are the key properties of 2-[2-[(2S,3S)-2-methyl-3-(trifluoromethyl)morpholin-4-yl]-2-oxoethoxy]benzonitrile?
2-[2-[(2S,3S)-2-methyl-3-(trifluoromethyl)morpholin-4-yl]-2-oxoethoxy]benzonitrile has a molecular weight of 328.29 g/mol, XLogP of 2.12, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(2S,3S)-2-methyl-3-(trifluoromethyl)morpholin-4-yl]-2-oxoethoxy]benzonitrile is sourced from PubChem (CID 167863445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).