(1S)-2-[(2S)-2-[(dimethylamino)methyl]morpholin-4-yl]-1-[4-(trifluoromethoxy)phenyl]ethanol

C16H23F3N2O3 — CID 100842396

IUPAC(1S)-2-[(2S)-2-[(dimethylamino)methyl]morpholin-4-yl]-1-[4-(trifluoromethoxy)phenyl]ethanol
SMILESCN(C)C[C@H]1CN(C[C@@H](O)c2ccc(OC(F)(F)F)cc2)CCO1
InChIInChI=1S/C16H23F3N2O3/c1-20(2)9-14-10-21(7-8-23-14)11-15(22)12-3-5-13(6-4-12)24-16(17,18)19/h3-6,14-15,22H,7-11H2,1-2H3/t14-,15+/m0/s1
InChIKeyMTIVXJUMKIYNNS-LSDHHAIUSA-N
MW348.37 g/mol
LogP1.88
Rot. Bonds6

About (1S)-2-[(2S)-2-[(dimethylamino)methyl]morpholin-4-yl]-1-[4-(trifluoromethoxy)phenyl]ethanol

(1S)-2-[(2S)-2-[(dimethylamino)methyl]morpholin-4-yl]-1-[4-(trifluoromethoxy)phenyl]ethanol (PubChem CID 100842396) has the molecular formula C16H23F3N2O3 and a molecular weight of 348.37 g/mol. Its IUPAC name is (1S)-2-[(2S)-2-[(dimethylamino)methyl]morpholin-4-yl]-1-[4-(trifluoromethoxy)phenyl]ethanol.

Molecular Properties

Compound Name(1S)-2-[(2S)-2-[(dimethylamino)methyl]morpholin-4-yl]-1-[4-(trifluoromethoxy)phenyl]ethanol
PubChem CID100842396
Molecular FormulaC16H23F3N2O3
Molecular Weight348.37 g/mol
Exact Mass348.17
IUPAC Name(1S)-2-[(2S)-2-[(dimethylamino)methyl]morpholin-4-yl]-1-[4-(trifluoromethoxy)phenyl]ethanol
SMILESCN(C)C[C@H]1CN(C[C@@H](O)c2ccc(OC(F)(F)F)cc2)CCO1
InChIInChI=1S/C16H23F3N2O3/c1-20(2)9-14-10-21(7-8-23-14)11-15(22)12-3-5-13(6-4-12)24-16(17,18)19/h3-6,14-15,22H,7-11H2,1-2H3/t14-,15+/m0/s1
InChIKeyMTIVXJUMKIYNNS-LSDHHAIUSA-N
XLogP1.88
TPSA45.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.37
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(1S)-2-[(2R)-2-[(dimethylamino)methyl]morpholin-4-yl]-1-[2-(trifluoromethyl)phenyl]ethanol
CID 100842404
(1S)-1-(2,5-dimethoxyphenyl)-2-[(2R)-2-[(dimethylamino)methyl]morpholin-4-yl]ethanol
CID 98767477
(1S)-2-[[(2S)-4-methylmorpholin-2-yl]methylamino]-1-[4-(trifluoromethoxy)phenyl]ethanol
CID 98758883
(1S)-2-[(3S)-3-[tert-butyl(dimethyl)silyl]oxypyrrolidin-1-yl]-1-[4-(trifluoromethoxy)phenyl]ethanol
CID 131741907
(1R)-1-(2,5-dichlorophenyl)-2-[(2S)-2-[(dimethylamino)methyl]morpholin-4-yl]ethanol
CID 95322001
4-[(2S)-3-[(2R)-2-[(dimethylamino)methyl]morpholin-4-yl]-2-hydroxypropoxy]benzonitrile
CID 95322904
2-[[4-(2-methylpropyl)morpholin-2-yl]methyl]-1-[4-(trifluoromethoxy)phenyl]guanidine
CID 111032584
N,N-dimethyl-1-[4-(2-methylpropyl)morpholin-2-yl]methanamine
CID 123749859
(2S)-1-[(2R)-2-[(dimethylamino)methyl]morpholin-4-yl]-3-phenylmethoxypropan-2-ol
CID 95330936
(2S)-1-[(4-chlorophenyl)methoxy]-3-[(2S)-2-[(dimethylamino)methyl]morpholin-4-yl]propan-2-ol
CID 95332227
4-fluoro-N-[[4-(2-hydroxy-2-phenylethyl)morpholin-2-yl]methyl]-N-(2-methylpropyl)benzamide
CID 42849374
1-[2-[(4-propan-2-ylphenoxy)methyl]morpholin-4-yl]propan-2-ol
CID 42849335

Frequently Asked Questions

What is the IUPAC name of (1S)-2-[(2S)-2-[(dimethylamino)methyl]morpholin-4-yl]-1-[4-(trifluoromethoxy)phenyl]ethanol?
The IUPAC name of (1S)-2-[(2S)-2-[(dimethylamino)methyl]morpholin-4-yl]-1-[4-(trifluoromethoxy)phenyl]ethanol (CID 100842396) is (1S)-2-[(2S)-2-[(dimethylamino)methyl]morpholin-4-yl]-1-[4-(trifluoromethoxy)phenyl]ethanol.
What is the SMILES notation for (1S)-2-[(2S)-2-[(dimethylamino)methyl]morpholin-4-yl]-1-[4-(trifluoromethoxy)phenyl]ethanol?
The canonical SMILES for (1S)-2-[(2S)-2-[(dimethylamino)methyl]morpholin-4-yl]-1-[4-(trifluoromethoxy)phenyl]ethanol is CN(C)C[C@H]1CN(C[C@@H](O)c2ccc(OC(F)(F)F)cc2)CCO1.
What is the InChIKey of (1S)-2-[(2S)-2-[(dimethylamino)methyl]morpholin-4-yl]-1-[4-(trifluoromethoxy)phenyl]ethanol?
The InChIKey is MTIVXJUMKIYNNS-LSDHHAIUSA-N. The full InChI is InChI=1S/C16H23F3N2O3/c1-20(2)9-14-10-21(7-8-23-14)11-15(22)12-3-5-13(6-4-12)24-16(17,18)19/h3-6,14-15,22H,7-11H2,1-2H3/t14-,15+/m0/s1.
What are the key properties of (1S)-2-[(2S)-2-[(dimethylamino)methyl]morpholin-4-yl]-1-[4-(trifluoromethoxy)phenyl]ethanol?
(1S)-2-[(2S)-2-[(dimethylamino)methyl]morpholin-4-yl]-1-[4-(trifluoromethoxy)phenyl]ethanol has a molecular weight of 348.37 g/mol, XLogP of 1.88, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-2-[(2S)-2-[(dimethylamino)methyl]morpholin-4-yl]-1-[4-(trifluoromethoxy)phenyl]ethanol is sourced from PubChem (CID 100842396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).