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

C9H17F3N2O2 — CID 87189265

IUPACtert-butyl-[2-(2,2,2-trifluoroethylamino)ethyl]carbamic acid
SMILESCC(C)(C)N(CCNCC(F)(F)F)C(=O)O
InChIInChI=1S/C9H17F3N2O2/c1-8(2,3)14(7(15)16)5-4-13-6-9(10,11)12/h13H,4-6H2,1-3H3,(H,15,16)
InChIKeyJUZJIPDNGKEOAT-UHFFFAOYSA-N
MW242.24 g/mol
LogP1.92
Rot. Bonds4

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

tert-butyl-[2-(2,2,2-trifluoroethylamino)ethyl]carbamic acid (PubChem CID 87189265) has the molecular formula C9H17F3N2O2 and a molecular weight of 242.24 g/mol. Its IUPAC name is tert-butyl-[2-(2,2,2-trifluoroethylamino)ethyl]carbamic acid.

Molecular Properties

Compound Nametert-butyl-[2-(2,2,2-trifluoroethylamino)ethyl]carbamic acid
PubChem CID87189265
Molecular FormulaC9H17F3N2O2
Molecular Weight242.24 g/mol
Exact Mass242.12
IUPAC Nametert-butyl-[2-(2,2,2-trifluoroethylamino)ethyl]carbamic acid
SMILESCC(C)(C)N(CCNCC(F)(F)F)C(=O)O
InChIInChI=1S/C9H17F3N2O2/c1-8(2,3)14(7(15)16)5-4-13-6-9(10,11)12/h13H,4-6H2,1-3H3,(H,15,16)
InChIKeyJUZJIPDNGKEOAT-UHFFFAOYSA-N
XLogP1.92
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.24
LogP ≤ 51.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze tert-butyl-[2-(2,2,2-trifluoroethylamino)ethyl]carbamic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[2-(2,2,2-trifluoroethylamino)ethyl]carbamic acid?
The IUPAC name of tert-butyl-[2-(2,2,2-trifluoroethylamino)ethyl]carbamic acid (CID 87189265) is tert-butyl-[2-(2,2,2-trifluoroethylamino)ethyl]carbamic acid.
What is the SMILES notation for tert-butyl-[2-(2,2,2-trifluoroethylamino)ethyl]carbamic acid?
The canonical SMILES for tert-butyl-[2-(2,2,2-trifluoroethylamino)ethyl]carbamic acid is CC(C)(C)N(CCNCC(F)(F)F)C(=O)O.
What is the InChIKey of tert-butyl-[2-(2,2,2-trifluoroethylamino)ethyl]carbamic acid?
The InChIKey is JUZJIPDNGKEOAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17F3N2O2/c1-8(2,3)14(7(15)16)5-4-13-6-9(10,11)12/h13H,4-6H2,1-3H3,(H,15,16).
What are the key properties of tert-butyl-[2-(2,2,2-trifluoroethylamino)ethyl]carbamic acid?
tert-butyl-[2-(2,2,2-trifluoroethylamino)ethyl]carbamic acid has a molecular weight of 242.24 g/mol, XLogP of 1.92, 4 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-trifluoroethylamino)ethyl]carbamic acid is sourced from PubChem (CID 87189265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).