[1,1,1-trifluoro-3-[(2R)-2-(thiophen-2-ylmethyl)morpholin-4-yl]propan-2-yl] carbonochloridate

C13H15ClF3NO3S — CID 174758507

IUPAC[1,1,1-trifluoro-3-[(2R)-2-(thiophen-2-ylmethyl)morpholin-4-yl]propan-2-yl] carbonochloridate
SMILESO=C(Cl)OC(CN1CCO[C@H](Cc2cccs2)C1)C(F)(F)F
InChIInChI=1S/C13H15ClF3NO3S/c14-12(19)21-11(13(15,16)17)8-18-3-4-20-9(7-18)6-10-2-1-5-22-10/h1-2,5,9,11H,3-4,6-8H2/t9-,11?/m1/s1
InChIKeyOZRRFGCWFVIADQ-BFHBGLAWSA-N
MW357.78 g/mol
LogP3.30
Rot. Bonds5

About [1,1,1-trifluoro-3-[(2R)-2-(thiophen-2-ylmethyl)morpholin-4-yl]propan-2-yl] carbonochloridate

[1,1,1-trifluoro-3-[(2R)-2-(thiophen-2-ylmethyl)morpholin-4-yl]propan-2-yl] carbonochloridate (PubChem CID 174758507) has the molecular formula C13H15ClF3NO3S and a molecular weight of 357.78 g/mol. Its IUPAC name is [1,1,1-trifluoro-3-[(2R)-2-(thiophen-2-ylmethyl)morpholin-4-yl]propan-2-yl] carbonochloridate.

Molecular Properties

Compound Name[1,1,1-trifluoro-3-[(2R)-2-(thiophen-2-ylmethyl)morpholin-4-yl]propan-2-yl] carbonochloridate
PubChem CID174758507
Molecular FormulaC13H15ClF3NO3S
Molecular Weight357.78 g/mol
Exact Mass357.04
IUPAC Name[1,1,1-trifluoro-3-[(2R)-2-(thiophen-2-ylmethyl)morpholin-4-yl]propan-2-yl] carbonochloridate
SMILESO=C(Cl)OC(CN1CCO[C@H](Cc2cccs2)C1)C(F)(F)F
InChIInChI=1S/C13H15ClF3NO3S/c14-12(19)21-11(13(15,16)17)8-18-3-4-20-9(7-18)6-10-2-1-5-22-10/h1-2,5,9,11H,3-4,6-8H2/t9-,11?/m1/s1
InChIKeyOZRRFGCWFVIADQ-BFHBGLAWSA-N
XLogP3.30
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.78
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}

Analyze [1,1,1-trifluoro-3-[(2R)-2-(thiophen-2-ylmethyl)morpholin-4-yl]propan-2-yl] carbonochloridate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-thiophen-2-ylethyl (2R,6S)-2,6-dimethylmorpholine-4-carboxylate
CID 172434044
(2S)-1,1,1-trifluoro-3-[(2R)-2-(thiophen-2-ylmethyl)morpholin-4-yl]propan-2-ol
CID 117871961
1,1,1-Trifluoro-3-[2-(thiophen-2-ylmethyl)morpholin-4-yl]propan-2-ol
CID 117871964
[(2S)-1,1,1-trifluoro-3-[(2R)-2-(thiophen-2-ylmethyl)morpholin-4-yl]propan-2-yl] carbamate;hydrochloride
CID 142726074
(2R)-2-(thiophen-2-ylmethyl)-4-[(2S)-3,3,3-trifluoro-2-[(2S)-1,1,1-trifluoro-3-[(2R)-2-(thiophen-2-ylmethyl)morpholin-4-yl]propan-2-yl]oxypropyl]morpholine;hydrochloride
CID 142767953
[1,1,1-Trifluoro-3-(3-thiophen-2-ylpiperidin-1-yl)propan-2-yl] carbonochloridate
CID 174743290
4-[2-(2,2-Difluoroethoxy)ethyl]-2-thiophen-2-ylmorpholine
CID 121533638
(2S)-4-[2-(2,2-difluoroethoxy)ethyl]-2-thiophen-2-ylmorpholine
CID 124621448
(2R)-4-[2-(2,2-difluoroethoxy)ethyl]-2-thiophen-2-ylmorpholine
CID 124621449
[(2S)-1,1,1-trifluoro-3-[(2R)-2-(thiophen-2-ylmethyl)morpholin-4-yl]propan-2-yl] carbamate
CID 142726075
4-Methyl-2-(thiophen-2-ylmethyl)morpholine
CID 154546281
1-Morpholin-4-yl-3-thiophen-2-ylpropan-2-ol
CID 117246093

Frequently Asked Questions

What is the IUPAC name of [1,1,1-trifluoro-3-[(2R)-2-(thiophen-2-ylmethyl)morpholin-4-yl]propan-2-yl] carbonochloridate?
The IUPAC name of [1,1,1-trifluoro-3-[(2R)-2-(thiophen-2-ylmethyl)morpholin-4-yl]propan-2-yl] carbonochloridate (CID 174758507) is [1,1,1-trifluoro-3-[(2R)-2-(thiophen-2-ylmethyl)morpholin-4-yl]propan-2-yl] carbonochloridate.
What is the SMILES notation for [1,1,1-trifluoro-3-[(2R)-2-(thiophen-2-ylmethyl)morpholin-4-yl]propan-2-yl] carbonochloridate?
The canonical SMILES for [1,1,1-trifluoro-3-[(2R)-2-(thiophen-2-ylmethyl)morpholin-4-yl]propan-2-yl] carbonochloridate is O=C(Cl)OC(CN1CCO[C@H](Cc2cccs2)C1)C(F)(F)F.
What is the InChIKey of [1,1,1-trifluoro-3-[(2R)-2-(thiophen-2-ylmethyl)morpholin-4-yl]propan-2-yl] carbonochloridate?
The InChIKey is OZRRFGCWFVIADQ-BFHBGLAWSA-N. The full InChI is InChI=1S/C13H15ClF3NO3S/c14-12(19)21-11(13(15,16)17)8-18-3-4-20-9(7-18)6-10-2-1-5-22-10/h1-2,5,9,11H,3-4,6-8H2/t9-,11?/m1/s1.
What are the key properties of [1,1,1-trifluoro-3-[(2R)-2-(thiophen-2-ylmethyl)morpholin-4-yl]propan-2-yl] carbonochloridate?
[1,1,1-trifluoro-3-[(2R)-2-(thiophen-2-ylmethyl)morpholin-4-yl]propan-2-yl] carbonochloridate has a molecular weight of 357.78 g/mol, XLogP of 3.30, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1,1,1-trifluoro-3-[(2R)-2-(thiophen-2-ylmethyl)morpholin-4-yl]propan-2-yl] carbonochloridate is sourced from PubChem (CID 174758507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).