tert-butyl-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]carbamic acid

C9H15F3N2O3 — CID 53249925

IUPACtert-butyl-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]carbamic acid
SMILESCC(C)(C)N(CCNC(=O)C(F)(F)F)C(=O)O
InChIInChI=1S/C9H15F3N2O3/c1-8(2,3)14(7(16)17)5-4-13-6(15)9(10,11)12/h4-5H2,1-3H3,(H,13,15)(H,16,17)
InChIKeyVIGUYOVXEZFPDM-UHFFFAOYSA-N
MW256.22 g/mol
LogP1.44
Rot. Bonds3

About tert-butyl-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]carbamic acid

tert-butyl-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]carbamic acid (PubChem CID 53249925) has the molecular formula C9H15F3N2O3 and a molecular weight of 256.22 g/mol. Its IUPAC name is tert-butyl-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]carbamic acid.

Molecular Properties

Compound Nametert-butyl-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]carbamic acid
PubChem CID53249925
Molecular FormulaC9H15F3N2O3
Molecular Weight256.22 g/mol
Exact Mass256.10
IUPAC Nametert-butyl-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]carbamic acid
SMILESCC(C)(C)N(CCNC(=O)C(F)(F)F)C(=O)O
InChIInChI=1S/C9H15F3N2O3/c1-8(2,3)14(7(16)17)5-4-13-6(15)9(10,11)12/h4-5H2,1-3H3,(H,13,15)(H,16,17)
InChIKeyVIGUYOVXEZFPDM-UHFFFAOYSA-N
XLogP1.44
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.22
LogP ≤ 51.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of tert-butyl-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]carbamic acid?
The IUPAC name of tert-butyl-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]carbamic acid (CID 53249925) is tert-butyl-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]carbamic acid.
What is the SMILES notation for tert-butyl-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]carbamic acid?
The canonical SMILES for tert-butyl-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]carbamic acid is CC(C)(C)N(CCNC(=O)C(F)(F)F)C(=O)O.
What is the InChIKey of tert-butyl-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]carbamic acid?
The InChIKey is VIGUYOVXEZFPDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15F3N2O3/c1-8(2,3)14(7(16)17)5-4-13-6(15)9(10,11)12/h4-5H2,1-3H3,(H,13,15)(H,16,17).
What are the key properties of tert-butyl-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]carbamic acid?
tert-butyl-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]carbamic acid has a molecular weight of 256.22 g/mol, XLogP of 1.44, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]carbamic acid is sourced from PubChem (CID 53249925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).