tert-butyl N-(2,2-difluoropropyl)-N-(1-oxopropan-2-yl)carbamate

C11H19F2NO3 — CID 123762723

IUPACtert-butyl N-(2,2-difluoropropyl)-N-(1-oxopropan-2-yl)carbamate
SMILESCC(C=O)N(CC(C)(F)F)C(=O)OC(C)(C)C
InChIInChI=1S/C11H19F2NO3/c1-8(6-15)14(7-11(5,12)13)9(16)17-10(2,3)4/h6,8H,7H2,1-5H3
InChIKeySTRBHTIFXPWIII-UHFFFAOYSA-N
MW251.27 g/mol
LogP2.47
Rot. Bonds4

About tert-butyl N-(2,2-difluoropropyl)-N-(1-oxopropan-2-yl)carbamate

tert-butyl N-(2,2-difluoropropyl)-N-(1-oxopropan-2-yl)carbamate (PubChem CID 123762723) has the molecular formula C11H19F2NO3 and a molecular weight of 251.27 g/mol. Its IUPAC name is tert-butyl N-(2,2-difluoropropyl)-N-(1-oxopropan-2-yl)carbamate.

Molecular Properties

Compound Nametert-butyl N-(2,2-difluoropropyl)-N-(1-oxopropan-2-yl)carbamate
PubChem CID123762723
Molecular FormulaC11H19F2NO3
Molecular Weight251.27 g/mol
Exact Mass251.13
IUPAC Nametert-butyl N-(2,2-difluoropropyl)-N-(1-oxopropan-2-yl)carbamate
SMILESCC(C=O)N(CC(C)(F)F)C(=O)OC(C)(C)C
InChIInChI=1S/C11H19F2NO3/c1-8(6-15)14(7-11(5,12)13)9(16)17-10(2,3)4/h6,8H,7H2,1-5H3
InChIKeySTRBHTIFXPWIII-UHFFFAOYSA-N
XLogP2.47
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.27
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(2,2-difluoropropyl)-N-(1-oxopropan-2-yl)carbamate?
The IUPAC name of tert-butyl N-(2,2-difluoropropyl)-N-(1-oxopropan-2-yl)carbamate (CID 123762723) is tert-butyl N-(2,2-difluoropropyl)-N-(1-oxopropan-2-yl)carbamate.
What is the SMILES notation for tert-butyl N-(2,2-difluoropropyl)-N-(1-oxopropan-2-yl)carbamate?
The canonical SMILES for tert-butyl N-(2,2-difluoropropyl)-N-(1-oxopropan-2-yl)carbamate is CC(C=O)N(CC(C)(F)F)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-(2,2-difluoropropyl)-N-(1-oxopropan-2-yl)carbamate?
The InChIKey is STRBHTIFXPWIII-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19F2NO3/c1-8(6-15)14(7-11(5,12)13)9(16)17-10(2,3)4/h6,8H,7H2,1-5H3.
What are the key properties of tert-butyl N-(2,2-difluoropropyl)-N-(1-oxopropan-2-yl)carbamate?
tert-butyl N-(2,2-difluoropropyl)-N-(1-oxopropan-2-yl)carbamate has a molecular weight of 251.27 g/mol, XLogP of 2.47, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(2,2-difluoropropyl)-N-(1-oxopropan-2-yl)carbamate is sourced from PubChem (CID 123762723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).