tert-butyl N-(1-cyano-2,2-difluorocyclopropyl)carbamate

C9H12F2N2O2 — CID 45158925

IUPACtert-butyl N-(1-cyano-2,2-difluorocyclopropyl)carbamate
SMILESCC(C)(C)OC(=O)NC1(C#N)CC1(F)F
InChIInChI=1S/C9H12F2N2O2/c1-7(2,3)15-6(14)13-8(5-12)4-9(8,10)11/h4H2,1-3H3,(H,13,14)
InChIKeyKJNNIOHVDURKIR-UHFFFAOYSA-N
MW218.20 g/mol
LogP1.81
Rot. Bonds1

About tert-butyl N-(1-cyano-2,2-difluorocyclopropyl)carbamate

tert-butyl N-(1-cyano-2,2-difluorocyclopropyl)carbamate (PubChem CID 45158925) has the molecular formula C9H12F2N2O2 and a molecular weight of 218.20 g/mol. Its IUPAC name is tert-butyl N-(1-cyano-2,2-difluorocyclopropyl)carbamate.

Molecular Properties

Compound Nametert-butyl N-(1-cyano-2,2-difluorocyclopropyl)carbamate
PubChem CID45158925
Molecular FormulaC9H12F2N2O2
Molecular Weight218.20 g/mol
Exact Mass218.09
IUPAC Nametert-butyl N-(1-cyano-2,2-difluorocyclopropyl)carbamate
SMILESCC(C)(C)OC(=O)NC1(C#N)CC1(F)F
InChIInChI=1S/C9H12F2N2O2/c1-7(2,3)15-6(14)13-8(5-12)4-9(8,10)11/h4H2,1-3H3,(H,13,14)
InChIKeyKJNNIOHVDURKIR-UHFFFAOYSA-N
XLogP1.81
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.20
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl N-[(1R)-2,2-difluoro-1-(hydroxymethyl)cyclopropyl]carbamate
CID 15421754
tert-butyl N-[1-(aminomethyl)-2,2-difluorocyclopropyl]carbamate
CID 167726383
methyl N-(1-cyano-2,2-dimethylcyclopropyl)carbamate
CID 130741851
2,2,3,3-tetrafluoro-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutane-1-carboxylic acid
CID 167732083
tert-butyl 4-cyano-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-1-carboxylate
CID 136590338
tert-butyl N-(2,2-difluoro-3-methyl-1-bicyclo[1.1.1]pentanyl)carbamate
CID 167720360
tert-butyl N-[3,3-difluoro-1-(methylaminomethyl)cyclobutyl]carbamate
CID 151052827
tert-butyl N-(1-methylcyclopropyl)carbamate;ethane
CID 144869445
sodium 3,3-difluoro-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutane-1-carboxylate
CID 118957644
tert-butyl N-(2-cyano-1,3-dihydroinden-2-yl)carbamate
CID 164650703
tert-butyl N-[(1S,2R)-1-cyano-2-methylcyclohexyl]carbamate
CID 97416660
tert-butyl N-[3-(difluoromethyl)-1-bicyclo[1.1.1]pentanyl]carbamate
CID 138106118

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(1-cyano-2,2-difluorocyclopropyl)carbamate?
The IUPAC name of tert-butyl N-(1-cyano-2,2-difluorocyclopropyl)carbamate (CID 45158925) is tert-butyl N-(1-cyano-2,2-difluorocyclopropyl)carbamate.
What is the SMILES notation for tert-butyl N-(1-cyano-2,2-difluorocyclopropyl)carbamate?
The canonical SMILES for tert-butyl N-(1-cyano-2,2-difluorocyclopropyl)carbamate is CC(C)(C)OC(=O)NC1(C#N)CC1(F)F.
What is the InChIKey of tert-butyl N-(1-cyano-2,2-difluorocyclopropyl)carbamate?
The InChIKey is KJNNIOHVDURKIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12F2N2O2/c1-7(2,3)15-6(14)13-8(5-12)4-9(8,10)11/h4H2,1-3H3,(H,13,14).
What are the key properties of tert-butyl N-(1-cyano-2,2-difluorocyclopropyl)carbamate?
tert-butyl N-(1-cyano-2,2-difluorocyclopropyl)carbamate has a molecular weight of 218.20 g/mol, XLogP of 1.81, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(1-cyano-2,2-difluorocyclopropyl)carbamate is sourced from PubChem (CID 45158925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).