(2S)-1-[(2R)-2-[[3-(trifluoromethyl)phenoxy]methyl]morpholin-4-yl]butan-2-ol

C16H22F3NO3 — CID 99730970

IUPAC(2S)-1-[(2R)-2-[[3-(trifluoromethyl)phenoxy]methyl]morpholin-4-yl]butan-2-ol
SMILESCC[C@H](O)CN1CCO[C@@H](COc2cccc(C(F)(F)F)c2)C1
InChIInChI=1S/C16H22F3NO3/c1-2-13(21)9-20-6-7-22-15(10-20)11-23-14-5-3-4-12(8-14)16(17,18)19/h3-5,8,13,15,21H,2,6-7,9-11H2,1H3/t13-,15+/m0/s1
InChIKeyKJKKIKHKCLTNJC-DZGCQCFKSA-N
MW333.35 g/mol
LogP2.56
Rot. Bonds6

About (2S)-1-[(2R)-2-[[3-(trifluoromethyl)phenoxy]methyl]morpholin-4-yl]butan-2-ol

(2S)-1-[(2R)-2-[[3-(trifluoromethyl)phenoxy]methyl]morpholin-4-yl]butan-2-ol (PubChem CID 99730970) has the molecular formula C16H22F3NO3 and a molecular weight of 333.35 g/mol. Its IUPAC name is (2S)-1-[(2R)-2-[[3-(trifluoromethyl)phenoxy]methyl]morpholin-4-yl]butan-2-ol.

Molecular Properties

Compound Name(2S)-1-[(2R)-2-[[3-(trifluoromethyl)phenoxy]methyl]morpholin-4-yl]butan-2-ol
PubChem CID99730970
Molecular FormulaC16H22F3NO3
Molecular Weight333.35 g/mol
Exact Mass333.16
IUPAC Name(2S)-1-[(2R)-2-[[3-(trifluoromethyl)phenoxy]methyl]morpholin-4-yl]butan-2-ol
SMILESCC[C@H](O)CN1CCO[C@@H](COc2cccc(C(F)(F)F)c2)C1
InChIInChI=1S/C16H22F3NO3/c1-2-13(21)9-20-6-7-22-15(10-20)11-23-14-5-3-4-12(8-14)16(17,18)19/h3-5,8,13,15,21H,2,6-7,9-11H2,1H3/t13-,15+/m0/s1
InChIKeyKJKKIKHKCLTNJC-DZGCQCFKSA-N
XLogP2.56
TPSA41.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.35
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (2S)-1-[(2R)-2-[[3-(trifluoromethyl)phenoxy]methyl]morpholin-4-yl]butan-2-ol with MolForge

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Related Compounds

1-[2-[(3-methylphenoxy)methyl]morpholin-4-yl]-3-propan-2-yloxypropan-2-ol
CID 42849347
3-[(4-ethylmorpholin-2-yl)methoxy]phenol
CID 79171875
(4-fluorophenyl)-[2-[[3-(trifluoromethyl)phenoxy]methyl]morpholin-4-yl]methanone
CID 71955614
(2S)-1-[(2R)-2-[(4-methylphenoxy)methyl]morpholin-4-yl]-3-phenoxypropan-2-ol
CID 92985064
(3,5-dimethoxy-4-methylphenyl)-[(2S)-2-[[3-(trifluoromethyl)phenoxy]methyl]morpholin-4-yl]methanone
CID 92761333
1-(2,6-dimethylmorpholin-4-yl)-3-[3-(trifluoromethyl)phenoxy]propan-2-ol
CID 59563443
benzyl N-[1-oxo-1-[2-[[3-(trifluoromethyl)phenoxy]methyl]morpholin-4-yl]propan-2-yl]carbamate
CID 46100282
(2-chloro-6-methyl-4-pyridinyl)-[(2S)-2-[[3-(trifluoromethyl)phenoxy]methyl]morpholin-4-yl]methanone
CID 92760487
3-[(2S)-2-[[3-(trifluoromethyl)phenoxy]methyl]morpholine-4-carbonyl]benzonitrile
CID 92759892
(6-bromo-2-pyridinyl)-[2-[[3-(trifluoromethyl)phenoxy]methyl]morpholin-4-yl]methanone
CID 46100342
1-(4-ethoxypiperidin-1-yl)-3-[3-(trifluoromethyl)phenoxy]propan-2-ol
CID 110906834
[3-[(4-ethylmorpholin-2-yl)methoxy]phenyl]methanamine
CID 79166497

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2R)-2-[[3-(trifluoromethyl)phenoxy]methyl]morpholin-4-yl]butan-2-ol?
The IUPAC name of (2S)-1-[(2R)-2-[[3-(trifluoromethyl)phenoxy]methyl]morpholin-4-yl]butan-2-ol (CID 99730970) is (2S)-1-[(2R)-2-[[3-(trifluoromethyl)phenoxy]methyl]morpholin-4-yl]butan-2-ol.
What is the SMILES notation for (2S)-1-[(2R)-2-[[3-(trifluoromethyl)phenoxy]methyl]morpholin-4-yl]butan-2-ol?
The canonical SMILES for (2S)-1-[(2R)-2-[[3-(trifluoromethyl)phenoxy]methyl]morpholin-4-yl]butan-2-ol is CC[C@H](O)CN1CCO[C@@H](COc2cccc(C(F)(F)F)c2)C1.
What is the InChIKey of (2S)-1-[(2R)-2-[[3-(trifluoromethyl)phenoxy]methyl]morpholin-4-yl]butan-2-ol?
The InChIKey is KJKKIKHKCLTNJC-DZGCQCFKSA-N. The full InChI is InChI=1S/C16H22F3NO3/c1-2-13(21)9-20-6-7-22-15(10-20)11-23-14-5-3-4-12(8-14)16(17,18)19/h3-5,8,13,15,21H,2,6-7,9-11H2,1H3/t13-,15+/m0/s1.
What are the key properties of (2S)-1-[(2R)-2-[[3-(trifluoromethyl)phenoxy]methyl]morpholin-4-yl]butan-2-ol?
(2S)-1-[(2R)-2-[[3-(trifluoromethyl)phenoxy]methyl]morpholin-4-yl]butan-2-ol has a molecular weight of 333.35 g/mol, XLogP of 2.56, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2R)-2-[[3-(trifluoromethyl)phenoxy]methyl]morpholin-4-yl]butan-2-ol is sourced from PubChem (CID 99730970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).