tert-butyl N-(2,2-difluoroethyl)carbamate

C7H13F2NO2 — CID 79090073

IUPACtert-butyl N-(2,2-difluoroethyl)carbamate
SMILESCC(C)(C)OC(=O)NCC(F)F
InChIInChI=1S/C7H13F2NO2/c1-7(2,3)12-6(11)10-4-5(8)9/h5H,4H2,1-3H3,(H,10,11)
InChIKeyVQTOBQFJNNYMPX-UHFFFAOYSA-N
MW181.18 g/mol
LogP1.78
Rot. Bonds2

About tert-butyl N-(2,2-difluoroethyl)carbamate

tert-butyl N-(2,2-difluoroethyl)carbamate (PubChem CID 79090073) has the molecular formula C7H13F2NO2 and a molecular weight of 181.18 g/mol. Its IUPAC name is tert-butyl N-(2,2-difluoroethyl)carbamate.

Molecular Properties

Compound Nametert-butyl N-(2,2-difluoroethyl)carbamate
PubChem CID79090073
Molecular FormulaC7H13F2NO2
Molecular Weight181.18 g/mol
Exact Mass181.09
IUPAC Nametert-butyl N-(2,2-difluoroethyl)carbamate
SMILESCC(C)(C)OC(=O)NCC(F)F
InChIInChI=1S/C7H13F2NO2/c1-7(2,3)12-6(11)10-4-5(8)9/h5H,4H2,1-3H3,(H,10,11)
InChIKeyVQTOBQFJNNYMPX-UHFFFAOYSA-N
XLogP1.78
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.18
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(2,2-difluoroethyl)carbamate?
The IUPAC name of tert-butyl N-(2,2-difluoroethyl)carbamate (CID 79090073) is tert-butyl N-(2,2-difluoroethyl)carbamate.
What is the SMILES notation for tert-butyl N-(2,2-difluoroethyl)carbamate?
The canonical SMILES for tert-butyl N-(2,2-difluoroethyl)carbamate is CC(C)(C)OC(=O)NCC(F)F.
What is the InChIKey of tert-butyl N-(2,2-difluoroethyl)carbamate?
The InChIKey is VQTOBQFJNNYMPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13F2NO2/c1-7(2,3)12-6(11)10-4-5(8)9/h5H,4H2,1-3H3,(H,10,11).
What are the key properties of tert-butyl N-(2,2-difluoroethyl)carbamate?
tert-butyl N-(2,2-difluoroethyl)carbamate has a molecular weight of 181.18 g/mol, XLogP of 1.78, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(2,2-difluoroethyl)carbamate is sourced from PubChem (CID 79090073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).