tert-butyl N-[2-(4-amino-3-fluorophenyl)ethyl]carbamate

C13H19FN2O2 — CID 22981164

IUPACtert-butyl N-[2-(4-amino-3-fluorophenyl)ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCc1ccc(N)c(F)c1
InChIInChI=1S/C13H19FN2O2/c1-13(2,3)18-12(17)16-7-6-9-4-5-11(15)10(14)8-9/h4-5,8H,6-7,15H2,1-3H3,(H,16,17)
InChIKeyATABIAPXHDPNLK-UHFFFAOYSA-N
MW254.30 g/mol
LogP2.48
Rot. Bonds3

About tert-butyl N-[2-(4-amino-3-fluorophenyl)ethyl]carbamate

tert-butyl N-[2-(4-amino-3-fluorophenyl)ethyl]carbamate (PubChem CID 22981164) has the molecular formula C13H19FN2O2 and a molecular weight of 254.30 g/mol. Its IUPAC name is tert-butyl N-[2-(4-amino-3-fluorophenyl)ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-(4-amino-3-fluorophenyl)ethyl]carbamate
PubChem CID22981164
Molecular FormulaC13H19FN2O2
Molecular Weight254.30 g/mol
Exact Mass254.14
IUPAC Nametert-butyl N-[2-(4-amino-3-fluorophenyl)ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCc1ccc(N)c(F)c1
InChIInChI=1S/C13H19FN2O2/c1-13(2,3)18-12(17)16-7-6-9-4-5-11(15)10(14)8-9/h4-5,8H,6-7,15H2,1-3H3,(H,16,17)
InChIKeyATABIAPXHDPNLK-UHFFFAOYSA-N
XLogP2.48
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.30
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze tert-butyl N-[2-(4-amino-3-fluorophenyl)ethyl]carbamate 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 N-[2-(4-amino-3-fluorophenyl)ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-(4-amino-3-fluorophenyl)ethyl]carbamate (CID 22981164) is tert-butyl N-[2-(4-amino-3-fluorophenyl)ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-(4-amino-3-fluorophenyl)ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-(4-amino-3-fluorophenyl)ethyl]carbamate is CC(C)(C)OC(=O)NCCc1ccc(N)c(F)c1.
What is the InChIKey of tert-butyl N-[2-(4-amino-3-fluorophenyl)ethyl]carbamate?
The InChIKey is ATABIAPXHDPNLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19FN2O2/c1-13(2,3)18-12(17)16-7-6-9-4-5-11(15)10(14)8-9/h4-5,8H,6-7,15H2,1-3H3,(H,16,17).
What are the key properties of tert-butyl N-[2-(4-amino-3-fluorophenyl)ethyl]carbamate?
tert-butyl N-[2-(4-amino-3-fluorophenyl)ethyl]carbamate has a molecular weight of 254.30 g/mol, XLogP of 2.48, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-(4-amino-3-fluorophenyl)ethyl]carbamate is sourced from PubChem (CID 22981164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).