tert-butyl N-(2-difluoroboranylethyl)carbamate

C7H14BF2NO2 — CID 123598609

IUPACtert-butyl N-(2-difluoroboranylethyl)carbamate
SMILESCC(C)(C)OC(=O)NCCB(F)F
InChIInChI=1S/C7H14BF2NO2/c1-7(2,3)13-6(12)11-5-4-8(9)10/h4-5H2,1-3H3,(H,11,12)
InChIKeyNFSOXQVRFHFZSI-UHFFFAOYSA-N
MW193.00 g/mol
LogP1.94
Rot. Bonds3

About tert-butyl N-(2-difluoroboranylethyl)carbamate

tert-butyl N-(2-difluoroboranylethyl)carbamate (PubChem CID 123598609) has the molecular formula C7H14BF2NO2 and a molecular weight of 193.00 g/mol. Its IUPAC name is tert-butyl N-(2-difluoroboranylethyl)carbamate.

Molecular Properties

Compound Nametert-butyl N-(2-difluoroboranylethyl)carbamate
PubChem CID123598609
Molecular FormulaC7H14BF2NO2
Molecular Weight193.00 g/mol
Exact Mass193.11
IUPAC Nametert-butyl N-(2-difluoroboranylethyl)carbamate
SMILESCC(C)(C)OC(=O)NCCB(F)F
InChIInChI=1S/C7H14BF2NO2/c1-7(2,3)13-6(12)11-5-4-8(9)10/h4-5H2,1-3H3,(H,11,12)
InChIKeyNFSOXQVRFHFZSI-UHFFFAOYSA-N
XLogP1.94
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.00
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(2-difluoroboranylethyl)carbamate?
The IUPAC name of tert-butyl N-(2-difluoroboranylethyl)carbamate (CID 123598609) is tert-butyl N-(2-difluoroboranylethyl)carbamate.
What is the SMILES notation for tert-butyl N-(2-difluoroboranylethyl)carbamate?
The canonical SMILES for tert-butyl N-(2-difluoroboranylethyl)carbamate is CC(C)(C)OC(=O)NCCB(F)F.
What is the InChIKey of tert-butyl N-(2-difluoroboranylethyl)carbamate?
The InChIKey is NFSOXQVRFHFZSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14BF2NO2/c1-7(2,3)13-6(12)11-5-4-8(9)10/h4-5H2,1-3H3,(H,11,12).
What are the key properties of tert-butyl N-(2-difluoroboranylethyl)carbamate?
tert-butyl N-(2-difluoroboranylethyl)carbamate has a molecular weight of 193.00 g/mol, XLogP of 1.94, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(2-difluoroboranylethyl)carbamate is sourced from PubChem (CID 123598609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).