tert-butyl N-[2-(2,4-difluorophenyl)-2-oxoethyl]carbamate

C13H15F2NO3 — CID 139026640

IUPACtert-butyl N-[2-(2,4-difluorophenyl)-2-oxoethyl]carbamate
SMILESCC(C)(C)OC(=O)NCC(=O)c1ccc(F)cc1F
InChIInChI=1S/C13H15F2NO3/c1-13(2,3)19-12(18)16-7-11(17)9-5-4-8(14)6-10(9)15/h4-6H,7H2,1-3H3,(H,16,18)
InChIKeyJDXZDQKQKKNEAR-UHFFFAOYSA-N
MW271.26 g/mol
LogP2.67
Rot. Bonds3

About tert-butyl N-[2-(2,4-difluorophenyl)-2-oxoethyl]carbamate

tert-butyl N-[2-(2,4-difluorophenyl)-2-oxoethyl]carbamate (PubChem CID 139026640) has the molecular formula C13H15F2NO3 and a molecular weight of 271.26 g/mol. Its IUPAC name is tert-butyl N-[2-(2,4-difluorophenyl)-2-oxoethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-(2,4-difluorophenyl)-2-oxoethyl]carbamate
PubChem CID139026640
Molecular FormulaC13H15F2NO3
Molecular Weight271.26 g/mol
Exact Mass271.10
IUPAC Nametert-butyl N-[2-(2,4-difluorophenyl)-2-oxoethyl]carbamate
SMILESCC(C)(C)OC(=O)NCC(=O)c1ccc(F)cc1F
InChIInChI=1S/C13H15F2NO3/c1-13(2,3)19-12(18)16-7-11(17)9-5-4-8(14)6-10(9)15/h4-6H,7H2,1-3H3,(H,16,18)
InChIKeyJDXZDQKQKKNEAR-UHFFFAOYSA-N
XLogP2.67
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.26
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-(2,4-difluorophenyl)-2-oxoethyl]carbamate?
The IUPAC name of tert-butyl N-[2-(2,4-difluorophenyl)-2-oxoethyl]carbamate (CID 139026640) is tert-butyl N-[2-(2,4-difluorophenyl)-2-oxoethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-(2,4-difluorophenyl)-2-oxoethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-(2,4-difluorophenyl)-2-oxoethyl]carbamate is CC(C)(C)OC(=O)NCC(=O)c1ccc(F)cc1F.
What is the InChIKey of tert-butyl N-[2-(2,4-difluorophenyl)-2-oxoethyl]carbamate?
The InChIKey is JDXZDQKQKKNEAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F2NO3/c1-13(2,3)19-12(18)16-7-11(17)9-5-4-8(14)6-10(9)15/h4-6H,7H2,1-3H3,(H,16,18).
What are the key properties of tert-butyl N-[2-(2,4-difluorophenyl)-2-oxoethyl]carbamate?
tert-butyl N-[2-(2,4-difluorophenyl)-2-oxoethyl]carbamate has a molecular weight of 271.26 g/mol, XLogP of 2.67, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-(2,4-difluorophenyl)-2-oxoethyl]carbamate is sourced from PubChem (CID 139026640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).