3-[(2S)-2-[[3-(trifluoromethyl)phenoxy]methyl]morpholine-4-carbonyl]benzonitrile

C20H17F3N2O3 — CID 92759892

IUPAC3-[(2S)-2-[[3-(trifluoromethyl)phenoxy]methyl]morpholine-4-carbonyl]benzonitrile
SMILESN#Cc1cccc(C(=O)N2CCO[C@H](COc3cccc(C(F)(F)F)c3)C2)c1
InChIInChI=1S/C20H17F3N2O3/c21-20(22,23)16-5-2-6-17(10-16)28-13-18-12-25(7-8-27-18)19(26)15-4-1-3-14(9-15)11-24/h1-6,9-10,18H,7-8,12-13H2/t18-/m0/s1
InChIKeyFJQMKGRMSHPORD-SFHVURJKSA-N
MW390.36 g/mol
LogP3.50
Rot. Bonds4

About 3-[(2S)-2-[[3-(trifluoromethyl)phenoxy]methyl]morpholine-4-carbonyl]benzonitrile

3-[(2S)-2-[[3-(trifluoromethyl)phenoxy]methyl]morpholine-4-carbonyl]benzonitrile (PubChem CID 92759892) has the molecular formula C20H17F3N2O3 and a molecular weight of 390.36 g/mol. Its IUPAC name is 3-[(2S)-2-[[3-(trifluoromethyl)phenoxy]methyl]morpholine-4-carbonyl]benzonitrile.

Molecular Properties

Compound Name3-[(2S)-2-[[3-(trifluoromethyl)phenoxy]methyl]morpholine-4-carbonyl]benzonitrile
PubChem CID92759892
Molecular FormulaC20H17F3N2O3
Molecular Weight390.36 g/mol
Exact Mass390.12
IUPAC Name3-[(2S)-2-[[3-(trifluoromethyl)phenoxy]methyl]morpholine-4-carbonyl]benzonitrile
SMILESN#Cc1cccc(C(=O)N2CCO[C@H](COc3cccc(C(F)(F)F)c3)C2)c1
InChIInChI=1S/C20H17F3N2O3/c21-20(22,23)16-5-2-6-17(10-16)28-13-18-12-25(7-8-27-18)19(26)15-4-1-3-14(9-15)11-24/h1-6,9-10,18H,7-8,12-13H2/t18-/m0/s1
InChIKeyFJQMKGRMSHPORD-SFHVURJKSA-N
XLogP3.50
TPSA62.56 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.36
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(4-fluorophenyl)-[2-[[3-(trifluoromethyl)phenoxy]methyl]morpholin-4-yl]methanone
CID 71955614
(3,5-dimethoxy-4-methylphenyl)-[(2S)-2-[[3-(trifluoromethyl)phenoxy]methyl]morpholin-4-yl]methanone
CID 92761333
[2-(hydroxymethyl)morpholin-4-yl]-[3-[3-(trifluoromethyl)phenoxy]phenyl]methanone
CID 71846639
(2-chloro-6-methyl-4-pyridinyl)-[(2S)-2-[[3-(trifluoromethyl)phenoxy]methyl]morpholin-4-yl]methanone
CID 92760487
(6-bromo-2-pyridinyl)-[2-[[3-(trifluoromethyl)phenoxy]methyl]morpholin-4-yl]methanone
CID 46100342
3-[2-(bromomethyl)morpholine-4-carbonyl]benzonitrile
CID 81211073
(3-fluorophenyl)-[(2R)-2-(phenoxymethyl)morpholin-4-yl]methanone
CID 93327921
[2-(aminomethyl)morpholin-4-yl]-[3-(trifluoromethyl)phenyl]methanone
CID 61338561
4-[3-[3-(trifluoromethyl)phenoxy]benzoyl]morpholine-2-carboxylic acid
CID 119239464
3-[(2S)-2-[[cyclopropylmethyl(methyl)amino]methyl]morpholine-4-carbonyl]benzonitrile
CID 129343097
(4-chlorophenyl)-[(2S)-2-[(3-fluorophenoxy)methyl]morpholin-4-yl]methanone
CID 93336807
[(2S)-2-(aminomethyl)-1,4-oxazepan-4-yl]-[3-(trifluoromethyl)phenyl]methanone
CID 170896979

Frequently Asked Questions

What is the IUPAC name of 3-[(2S)-2-[[3-(trifluoromethyl)phenoxy]methyl]morpholine-4-carbonyl]benzonitrile?
The IUPAC name of 3-[(2S)-2-[[3-(trifluoromethyl)phenoxy]methyl]morpholine-4-carbonyl]benzonitrile (CID 92759892) is 3-[(2S)-2-[[3-(trifluoromethyl)phenoxy]methyl]morpholine-4-carbonyl]benzonitrile.
What is the SMILES notation for 3-[(2S)-2-[[3-(trifluoromethyl)phenoxy]methyl]morpholine-4-carbonyl]benzonitrile?
The canonical SMILES for 3-[(2S)-2-[[3-(trifluoromethyl)phenoxy]methyl]morpholine-4-carbonyl]benzonitrile is N#Cc1cccc(C(=O)N2CCO[C@H](COc3cccc(C(F)(F)F)c3)C2)c1.
What is the InChIKey of 3-[(2S)-2-[[3-(trifluoromethyl)phenoxy]methyl]morpholine-4-carbonyl]benzonitrile?
The InChIKey is FJQMKGRMSHPORD-SFHVURJKSA-N. The full InChI is InChI=1S/C20H17F3N2O3/c21-20(22,23)16-5-2-6-17(10-16)28-13-18-12-25(7-8-27-18)19(26)15-4-1-3-14(9-15)11-24/h1-6,9-10,18H,7-8,12-13H2/t18-/m0/s1.
What are the key properties of 3-[(2S)-2-[[3-(trifluoromethyl)phenoxy]methyl]morpholine-4-carbonyl]benzonitrile?
3-[(2S)-2-[[3-(trifluoromethyl)phenoxy]methyl]morpholine-4-carbonyl]benzonitrile has a molecular weight of 390.36 g/mol, XLogP of 3.50, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2S)-2-[[3-(trifluoromethyl)phenoxy]methyl]morpholine-4-carbonyl]benzonitrile is sourced from PubChem (CID 92759892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).