tert-butyl N-(difluoroboranylmethyl)carbamate

C6H12BF2NO2 — CID 140757532

IUPACtert-butyl N-(difluoroboranylmethyl)carbamate
SMILESCC(C)(C)OC(=O)NCB(F)F
InChIInChI=1S/C6H12BF2NO2/c1-6(2,3)12-5(11)10-4-7(8)9/h4H2,1-3H3,(H,10,11)
InChIKeyIRKBATCDLZOFMO-UHFFFAOYSA-N
MW178.97 g/mol
LogP1.48
Rot. Bonds2

About tert-butyl N-(difluoroboranylmethyl)carbamate

tert-butyl N-(difluoroboranylmethyl)carbamate (PubChem CID 140757532) has the molecular formula C6H12BF2NO2 and a molecular weight of 178.97 g/mol. Its IUPAC name is tert-butyl N-(difluoroboranylmethyl)carbamate.

Molecular Properties

Compound Nametert-butyl N-(difluoroboranylmethyl)carbamate
PubChem CID140757532
Molecular FormulaC6H12BF2NO2
Molecular Weight178.97 g/mol
Exact Mass179.09
IUPAC Nametert-butyl N-(difluoroboranylmethyl)carbamate
SMILESCC(C)(C)OC(=O)NCB(F)F
InChIInChI=1S/C6H12BF2NO2/c1-6(2,3)12-5(11)10-4-7(8)9/h4H2,1-3H3,(H,10,11)
InChIKeyIRKBATCDLZOFMO-UHFFFAOYSA-N
XLogP1.48
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.97
LogP ≤ 51.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

tert-Butyl methylcarbamate
CID 527635
potassium tert-butyl N-(2-(trifluoroboranuidyl)ethyl)carbamate
CID 42614635
Potassium (aminomethyl)trifluoroborate, N-BOC protected
CID 53483531
Tert-butyl N-(trideuteriomethyl)carbamate
CID 154635979
potassium tert-butyl N-[(1R)-1-(trifluoroboranuidyl)ethyl]carbamate
CID 167724676
Trifluoro-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]boranuide
CID 42614636
(((tert-Butoxycarbonyl)amino)methyl)trifluoroborate
CID 53483532
(1,1,1-trifluoro-2-methylpropan-2-yl) N-methylcarbamate
CID 89147753
tert-butyl N-(fluoromethyl)carbamate
CID 90274250
tert-butyl N-(2-difluoroboranylethyl)carbamate
CID 123598609
(1-fluoro-2-methylpropan-2-yl) N-methylcarbamate
CID 145054262
Difluoro-methyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]boranium
CID 156798140

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(difluoroboranylmethyl)carbamate?
The IUPAC name of tert-butyl N-(difluoroboranylmethyl)carbamate (CID 140757532) is tert-butyl N-(difluoroboranylmethyl)carbamate.
What is the SMILES notation for tert-butyl N-(difluoroboranylmethyl)carbamate?
The canonical SMILES for tert-butyl N-(difluoroboranylmethyl)carbamate is CC(C)(C)OC(=O)NCB(F)F.
What is the InChIKey of tert-butyl N-(difluoroboranylmethyl)carbamate?
The InChIKey is IRKBATCDLZOFMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12BF2NO2/c1-6(2,3)12-5(11)10-4-7(8)9/h4H2,1-3H3,(H,10,11).
What are the key properties of tert-butyl N-(difluoroboranylmethyl)carbamate?
tert-butyl N-(difluoroboranylmethyl)carbamate has a molecular weight of 178.97 g/mol, XLogP of 1.48, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(difluoroboranylmethyl)carbamate is sourced from PubChem (CID 140757532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).