tert-butyl 2-(4,4,4-trifluorobutylamino)acetate

C10H18F3NO2 — CID 58330495

IUPACtert-butyl 2-(4,4,4-trifluorobutylamino)acetate
SMILESCC(C)(C)OC(=O)CNCCCC(F)(F)F
InChIInChI=1S/C10H18F3NO2/c1-9(2,3)16-8(15)7-14-6-4-5-10(11,12)13/h14H,4-7H2,1-3H3
InChIKeyFCBUQGHRUHLONE-UHFFFAOYSA-N
MW241.25 g/mol
LogP2.26
Rot. Bonds5

About tert-butyl 2-(4,4,4-trifluorobutylamino)acetate

tert-butyl 2-(4,4,4-trifluorobutylamino)acetate (PubChem CID 58330495) has the molecular formula C10H18F3NO2 and a molecular weight of 241.25 g/mol. Its IUPAC name is tert-butyl 2-(4,4,4-trifluorobutylamino)acetate.

Molecular Properties

Compound Nametert-butyl 2-(4,4,4-trifluorobutylamino)acetate
PubChem CID58330495
Molecular FormulaC10H18F3NO2
Molecular Weight241.25 g/mol
Exact Mass241.13
IUPAC Nametert-butyl 2-(4,4,4-trifluorobutylamino)acetate
SMILESCC(C)(C)OC(=O)CNCCCC(F)(F)F
InChIInChI=1S/C10H18F3NO2/c1-9(2,3)16-8(15)7-14-6-4-5-10(11,12)13/h14H,4-7H2,1-3H3
InChIKeyFCBUQGHRUHLONE-UHFFFAOYSA-N
XLogP2.26
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.25
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-(4,4,4-trifluorobutylamino)acetate
CID 115513560
tert-butyl 2-(3-bromopropylamino)acetate
CID 87746649
tert-butyl 2-[(4-amino-4-oxobutyl)amino]acetate
CID 60864302
tert-butyl 2-(octylamino)acetate
CID 78913453
methyl 4-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]butanoate
CID 54383502
tert-butyl 2-(pent-4-enylamino)acetate
CID 86171439
tert-butyl 2-[2-(methylamino)ethylamino]acetate
CID 59921864
tert-butyl 2-(3-methylbutylamino)acetate
CID 15481673
tert-butyl 2-(2,2,3,3-tetrafluoropropylamino)acetate
CID 106291499
methyl 2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butylamino]acetate
CID 123437177
tert-butyl 2-(2-anilinoethylamino)acetate
CID 69347294
tert-butyl 2-hydroxy-2-[2-(methylideneamino)ethylamino]-5-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]pentanoate;ethane
CID 54566828

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(4,4,4-trifluorobutylamino)acetate?
The IUPAC name of tert-butyl 2-(4,4,4-trifluorobutylamino)acetate (CID 58330495) is tert-butyl 2-(4,4,4-trifluorobutylamino)acetate.
What is the SMILES notation for tert-butyl 2-(4,4,4-trifluorobutylamino)acetate?
The canonical SMILES for tert-butyl 2-(4,4,4-trifluorobutylamino)acetate is CC(C)(C)OC(=O)CNCCCC(F)(F)F.
What is the InChIKey of tert-butyl 2-(4,4,4-trifluorobutylamino)acetate?
The InChIKey is FCBUQGHRUHLONE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18F3NO2/c1-9(2,3)16-8(15)7-14-6-4-5-10(11,12)13/h14H,4-7H2,1-3H3.
What are the key properties of tert-butyl 2-(4,4,4-trifluorobutylamino)acetate?
tert-butyl 2-(4,4,4-trifluorobutylamino)acetate has a molecular weight of 241.25 g/mol, XLogP of 2.26, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(4,4,4-trifluorobutylamino)acetate is sourced from PubChem (CID 58330495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).