tert-butyl N-[2-amino-1-(3,4-difluorophenyl)ethyl]carbamate

C13H18F2N2O2 — CID 24689001

IUPACtert-butyl N-[2-amino-1-(3,4-difluorophenyl)ethyl]carbamate
SMILESCC(C)(C)OC(=O)NC(CN)c1ccc(F)c(F)c1
InChIInChI=1S/C13H18F2N2O2/c1-13(2,3)19-12(18)17-11(7-16)8-4-5-9(14)10(15)6-8/h4-6,11H,7,16H2,1-3H3,(H,17,18)
InChIKeyJDUCWWACUUFPNJ-UHFFFAOYSA-N
MW272.30 g/mol
LogP2.49
Rot. Bonds3

About tert-butyl N-[2-amino-1-(3,4-difluorophenyl)ethyl]carbamate

tert-butyl N-[2-amino-1-(3,4-difluorophenyl)ethyl]carbamate (PubChem CID 24689001) has the molecular formula C13H18F2N2O2 and a molecular weight of 272.30 g/mol. Its IUPAC name is tert-butyl N-[2-amino-1-(3,4-difluorophenyl)ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-amino-1-(3,4-difluorophenyl)ethyl]carbamate
PubChem CID24689001
Molecular FormulaC13H18F2N2O2
Molecular Weight272.30 g/mol
Exact Mass272.13
IUPAC Nametert-butyl N-[2-amino-1-(3,4-difluorophenyl)ethyl]carbamate
SMILESCC(C)(C)OC(=O)NC(CN)c1ccc(F)c(F)c1
InChIInChI=1S/C13H18F2N2O2/c1-13(2,3)19-12(18)17-11(7-16)8-4-5-9(14)10(15)6-8/h4-6,11H,7,16H2,1-3H3,(H,17,18)
InChIKeyJDUCWWACUUFPNJ-UHFFFAOYSA-N
XLogP2.49
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.30
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-amino-1-(3,4-difluorophenyl)ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-amino-1-(3,4-difluorophenyl)ethyl]carbamate (CID 24689001) is tert-butyl N-[2-amino-1-(3,4-difluorophenyl)ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-amino-1-(3,4-difluorophenyl)ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-amino-1-(3,4-difluorophenyl)ethyl]carbamate is CC(C)(C)OC(=O)NC(CN)c1ccc(F)c(F)c1.
What is the InChIKey of tert-butyl N-[2-amino-1-(3,4-difluorophenyl)ethyl]carbamate?
The InChIKey is JDUCWWACUUFPNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F2N2O2/c1-13(2,3)19-12(18)17-11(7-16)8-4-5-9(14)10(15)6-8/h4-6,11H,7,16H2,1-3H3,(H,17,18).
What are the key properties of tert-butyl N-[2-amino-1-(3,4-difluorophenyl)ethyl]carbamate?
tert-butyl N-[2-amino-1-(3,4-difluorophenyl)ethyl]carbamate has a molecular weight of 272.30 g/mol, XLogP of 2.49, 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-amino-1-(3,4-difluorophenyl)ethyl]carbamate is sourced from PubChem (CID 24689001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).