2-amino-N-(2,2,2-trifluoroethyl)acetamide;tert-butyl 4-oxo-4-(2,2,2-trifluoroethylamino)butanoate;methane

C16H31F6N3O4 — CID 158907196

IUPAC2-amino-N-(2,2,2-trifluoroethyl)acetamide;tert-butyl 4-oxo-4-(2,2,2-trifluoroethylamino)butanoate;methane
SMILESC.C.CC(C)(C)OC(=O)CCC(=O)NCC(F)(F)F.NCC(=O)NCC(F)(F)F
InChIInChI=1S/C10H16F3NO3.C4H7F3N2O.2CH4/c1-9(2,3)17-8(16)5-4-7(15)14-6-10(11,12)13;5-4(6,7)2-9-3(10)1-8;;/h4-6H2,1-3H3,(H,14,15);1-2,8H2,(H,9,10);2*1H4
InChIKeyJGEPOUAZAUYMHN-UHFFFAOYSA-N
MW443.43 g/mol
LogP2.68
Rot. Bonds6

About 2-amino-N-(2,2,2-trifluoroethyl)acetamide;tert-butyl 4-oxo-4-(2,2,2-trifluoroethylamino)butanoate;methane

2-amino-N-(2,2,2-trifluoroethyl)acetamide;tert-butyl 4-oxo-4-(2,2,2-trifluoroethylamino)butanoate;methane (PubChem CID 158907196) has the molecular formula C16H31F6N3O4 and a molecular weight of 443.43 g/mol. Its IUPAC name is 2-amino-N-(2,2,2-trifluoroethyl)acetamide;tert-butyl 4-oxo-4-(2,2,2-trifluoroethylamino)butanoate;methane.

Molecular Properties

Compound Name2-amino-N-(2,2,2-trifluoroethyl)acetamide;tert-butyl 4-oxo-4-(2,2,2-trifluoroethylamino)butanoate;methane
PubChem CID158907196
Molecular FormulaC16H31F6N3O4
Molecular Weight443.43 g/mol
Exact Mass443.22
IUPAC Name2-amino-N-(2,2,2-trifluoroethyl)acetamide;tert-butyl 4-oxo-4-(2,2,2-trifluoroethylamino)butanoate;methane
SMILESC.C.CC(C)(C)OC(=O)CCC(=O)NCC(F)(F)F.NCC(=O)NCC(F)(F)F
InChIInChI=1S/C10H16F3NO3.C4H7F3N2O.2CH4/c1-9(2,3)17-8(16)5-4-7(15)14-6-10(11,12)13;5-4(6,7)2-9-3(10)1-8;;/h4-6H2,1-3H3,(H,14,15);1-2,8H2,(H,9,10);2*1H4
InChIKeyJGEPOUAZAUYMHN-UHFFFAOYSA-N
XLogP2.68
TPSA110.52 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.43
LogP ≤ 52.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-amino-N-(2,2,2-trifluoroethyl)acetamide;tert-butyl 4-oxo-4-(2,2,2-trifluoroethylamino)butanoate;methane?
The IUPAC name of 2-amino-N-(2,2,2-trifluoroethyl)acetamide;tert-butyl 4-oxo-4-(2,2,2-trifluoroethylamino)butanoate;methane (CID 158907196) is 2-amino-N-(2,2,2-trifluoroethyl)acetamide;tert-butyl 4-oxo-4-(2,2,2-trifluoroethylamino)butanoate;methane.
What is the SMILES notation for 2-amino-N-(2,2,2-trifluoroethyl)acetamide;tert-butyl 4-oxo-4-(2,2,2-trifluoroethylamino)butanoate;methane?
The canonical SMILES for 2-amino-N-(2,2,2-trifluoroethyl)acetamide;tert-butyl 4-oxo-4-(2,2,2-trifluoroethylamino)butanoate;methane is C.C.CC(C)(C)OC(=O)CCC(=O)NCC(F)(F)F.NCC(=O)NCC(F)(F)F.
What is the InChIKey of 2-amino-N-(2,2,2-trifluoroethyl)acetamide;tert-butyl 4-oxo-4-(2,2,2-trifluoroethylamino)butanoate;methane?
The InChIKey is JGEPOUAZAUYMHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16F3NO3.C4H7F3N2O.2CH4/c1-9(2,3)17-8(16)5-4-7(15)14-6-10(11,12)13;5-4(6,7)2-9-3(10)1-8;;/h4-6H2,1-3H3,(H,14,15);1-2,8H2,(H,9,10);2*1H4.
What are the key properties of 2-amino-N-(2,2,2-trifluoroethyl)acetamide;tert-butyl 4-oxo-4-(2,2,2-trifluoroethylamino)butanoate;methane?
2-amino-N-(2,2,2-trifluoroethyl)acetamide;tert-butyl 4-oxo-4-(2,2,2-trifluoroethylamino)butanoate;methane has a molecular weight of 443.43 g/mol, XLogP of 2.68, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-(2,2,2-trifluoroethyl)acetamide;tert-butyl 4-oxo-4-(2,2,2-trifluoroethylamino)butanoate;methane is sourced from PubChem (CID 158907196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).