tert-butyl 4-[(2,2,2-trifluoroacetyl)amino]butyl carbonate

C11H18F3NO4 — CID 152610717

IUPACtert-butyl 4-[(2,2,2-trifluoroacetyl)amino]butyl carbonate
SMILESCC(C)(C)OC(=O)OCCCCNC(=O)C(F)(F)F
InChIInChI=1S/C11H18F3NO4/c1-10(2,3)19-9(17)18-7-5-4-6-15-8(16)11(12,13)14/h4-7H2,1-3H3,(H,15,16)
InChIKeyYZLRQJSSDDIRBC-UHFFFAOYSA-N
MW285.26 g/mol
LogP2.40
Rot. Bonds5

About tert-butyl 4-[(2,2,2-trifluoroacetyl)amino]butyl carbonate

tert-butyl 4-[(2,2,2-trifluoroacetyl)amino]butyl carbonate (PubChem CID 152610717) has the molecular formula C11H18F3NO4 and a molecular weight of 285.26 g/mol. Its IUPAC name is tert-butyl 4-[(2,2,2-trifluoroacetyl)amino]butyl carbonate.

Molecular Properties

Compound Nametert-butyl 4-[(2,2,2-trifluoroacetyl)amino]butyl carbonate
PubChem CID152610717
Molecular FormulaC11H18F3NO4
Molecular Weight285.26 g/mol
Exact Mass285.12
IUPAC Nametert-butyl 4-[(2,2,2-trifluoroacetyl)amino]butyl carbonate
SMILESCC(C)(C)OC(=O)OCCCCNC(=O)C(F)(F)F
InChIInChI=1S/C11H18F3NO4/c1-10(2,3)19-9(17)18-7-5-4-6-15-8(16)11(12,13)14/h4-7H2,1-3H3,(H,15,16)
InChIKeyYZLRQJSSDDIRBC-UHFFFAOYSA-N
XLogP2.40
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.26
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(4-ethoxybutyl)-2,2,2-trifluoroacetamide
CID 130756999
tert-butyl 3-[(2-methylpropan-2-yl)oxycarbonyloxy]propyl carbonate
CID 87663163
methyl-bis[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-[3-[(2,2,2-trifluoroacetyl)amino]propyl]azanium
CID 10210325
oxo-bis[4-[(2,2,2-trifluoroacetyl)amino]butoxy]phosphanium
CID 11668829
4-[(2,2,2-trifluoroacetyl)amino]butyl dihydrogen phosphate
CID 87493571
N-dodecyl-2-(18F)fluoro-2,2-difluoroacetamide
CID 177484696
tert-butyl heptyl carbonate
CID 14883661
tert-butyl dodecyl carbonate
CID 13437280
2,2,2-trifluoro-N-icosylacetamide
CID 91692791
hexyl N-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]-N-[5-[(2,2,2-trifluoroacetyl)amino]pentyl]carbamate
CID 162211687
hexyl N-[2-[hexoxycarbonyl-[6-[(2,2,2-trifluoroacetyl)amino]hexyl]amino]ethyl]-N-[6-[(2,2,2-trifluoroacetyl)amino]hexyl]carbamate
CID 150139824
6-aminohexyl tert-butyl carbonate;hydrochloride
CID 18431977

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(2,2,2-trifluoroacetyl)amino]butyl carbonate?
The IUPAC name of tert-butyl 4-[(2,2,2-trifluoroacetyl)amino]butyl carbonate (CID 152610717) is tert-butyl 4-[(2,2,2-trifluoroacetyl)amino]butyl carbonate.
What is the SMILES notation for tert-butyl 4-[(2,2,2-trifluoroacetyl)amino]butyl carbonate?
The canonical SMILES for tert-butyl 4-[(2,2,2-trifluoroacetyl)amino]butyl carbonate is CC(C)(C)OC(=O)OCCCCNC(=O)C(F)(F)F.
What is the InChIKey of tert-butyl 4-[(2,2,2-trifluoroacetyl)amino]butyl carbonate?
The InChIKey is YZLRQJSSDDIRBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18F3NO4/c1-10(2,3)19-9(17)18-7-5-4-6-15-8(16)11(12,13)14/h4-7H2,1-3H3,(H,15,16).
What are the key properties of tert-butyl 4-[(2,2,2-trifluoroacetyl)amino]butyl carbonate?
tert-butyl 4-[(2,2,2-trifluoroacetyl)amino]butyl carbonate has a molecular weight of 285.26 g/mol, XLogP of 2.40, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(2,2,2-trifluoroacetyl)amino]butyl carbonate is sourced from PubChem (CID 152610717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).