tert-butyl N-[[2-hydroxy-2-(2,2,2-trifluoroethylamino)ethyl]amino]-N-methylcarbamate

C10H20F3N3O3 — CID 146561196

IUPACtert-butyl N-[[2-hydroxy-2-(2,2,2-trifluoroethylamino)ethyl]amino]-N-methylcarbamate
SMILESCN(NCC(O)NCC(F)(F)F)C(=O)OC(C)(C)C
InChIInChI=1S/C10H20F3N3O3/c1-9(2,3)19-8(18)16(4)15-5-7(17)14-6-10(11,12)13/h7,14-15,17H,5-6H2,1-4H3
InChIKeyCDWDPVWZHKXGQL-UHFFFAOYSA-N
MW287.28 g/mol
LogP0.83
Rot. Bonds5

About tert-butyl N-[[2-hydroxy-2-(2,2,2-trifluoroethylamino)ethyl]amino]-N-methylcarbamate

tert-butyl N-[[2-hydroxy-2-(2,2,2-trifluoroethylamino)ethyl]amino]-N-methylcarbamate (PubChem CID 146561196) has the molecular formula C10H20F3N3O3 and a molecular weight of 287.28 g/mol. Its IUPAC name is tert-butyl N-[[2-hydroxy-2-(2,2,2-trifluoroethylamino)ethyl]amino]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[[2-hydroxy-2-(2,2,2-trifluoroethylamino)ethyl]amino]-N-methylcarbamate
PubChem CID146561196
Molecular FormulaC10H20F3N3O3
Molecular Weight287.28 g/mol
Exact Mass287.15
IUPAC Nametert-butyl N-[[2-hydroxy-2-(2,2,2-trifluoroethylamino)ethyl]amino]-N-methylcarbamate
SMILESCN(NCC(O)NCC(F)(F)F)C(=O)OC(C)(C)C
InChIInChI=1S/C10H20F3N3O3/c1-9(2,3)19-8(18)16(4)15-5-7(17)14-6-10(11,12)13/h7,14-15,17H,5-6H2,1-4H3
InChIKeyCDWDPVWZHKXGQL-UHFFFAOYSA-N
XLogP0.83
TPSA73.83 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.28
LogP ≤ 50.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]hydrazinyl]acetic acid
CID 54487148
tert-butyl N-methyl-N-[[2-oxo-2-(1,2,2-trifluoroethylamino)ethyl]amino]carbamate
CID 175503346
tert-butyl N-methyl-N-(methylamino)carbamate
CID 10678541
tert-butyl N-[2-hydroxy-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]-N-methylcarbamate
CID 22485464
tert-butyl N-[1-(dimethylcarbamoylamino)propyl]-N-methylcarbamate
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tert-butyl N-(2-hydroxybutyl)-N-(2-hydroxyethyl)carbamate
CID 140978282
tert-butyl N-(2-hydroxyethylcarbamoyl)-N-methylcarbamate
CID 125496778
tert-butyl N-(2-bromo-2,2-difluoroethyl)-N-methylcarbamate
CID 130561064
tert-butyl N-[(2R)-1-hydroxypropan-2-yl]-N-methylcarbamate
CID 131045912
tert-butyl N-methyl-N-(1,1,1-trifluoropropan-2-yl)carbamate
CID 167721148
tert-butyl N-(2,2-difluoro-4-hydroxybutyl)-N-methylcarbamate
CID 172915689
methyl 2-hydroxy-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate
CID 86646376

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[2-hydroxy-2-(2,2,2-trifluoroethylamino)ethyl]amino]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[[2-hydroxy-2-(2,2,2-trifluoroethylamino)ethyl]amino]-N-methylcarbamate (CID 146561196) is tert-butyl N-[[2-hydroxy-2-(2,2,2-trifluoroethylamino)ethyl]amino]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[[2-hydroxy-2-(2,2,2-trifluoroethylamino)ethyl]amino]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[[2-hydroxy-2-(2,2,2-trifluoroethylamino)ethyl]amino]-N-methylcarbamate is CN(NCC(O)NCC(F)(F)F)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[[2-hydroxy-2-(2,2,2-trifluoroethylamino)ethyl]amino]-N-methylcarbamate?
The InChIKey is CDWDPVWZHKXGQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20F3N3O3/c1-9(2,3)19-8(18)16(4)15-5-7(17)14-6-10(11,12)13/h7,14-15,17H,5-6H2,1-4H3.
What are the key properties of tert-butyl N-[[2-hydroxy-2-(2,2,2-trifluoroethylamino)ethyl]amino]-N-methylcarbamate?
tert-butyl N-[[2-hydroxy-2-(2,2,2-trifluoroethylamino)ethyl]amino]-N-methylcarbamate has a molecular weight of 287.28 g/mol, XLogP of 0.83, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[2-hydroxy-2-(2,2,2-trifluoroethylamino)ethyl]amino]-N-methylcarbamate is sourced from PubChem (CID 146561196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).