2,3-ditert-butyl-2-azabicyclo[3.1.0]hexane;2,3-ditert-butyl-3-azabicyclo[3.1.0]hexane;1,2-ditert-butyl-4-fluoropyrrolidine;bis(1,2-ditert-butylpyrrolidine);fluoromethane

C63H127F2N5 — CID 158038274

IUPAC2,3-ditert-butyl-2-azabicyclo[3.1.0]hexane;2,3-ditert-butyl-3-azabicyclo[3.1.0]hexane;1,2-ditert-butyl-4-fluoropyrrolidine;bis(1,2-ditert-butylpyrrolidine);fluoromethane
SMILESCC(C)(C)C1C2CC2CN1C(C)(C)C.CC(C)(C)C1CC(F)CN1C(C)(C)C.CC(C)(C)C1CC2CC2N1C(C)(C)C.CC(C)(C)C1CCCN1C(C)(C)C.CC(C)(C)C1CCCN1C(C)(C)C.CF
InChIInChI=1S/2C13H25N.C12H24FN.2C12H25N.CH3F/c1-12(2,3)11-10-7-9(10)8-14(11)13(4,5)6;1-12(2,3)11-8-9-7-10(9)14(11)13(4,5)6;1-11(2,3)10-7-9(13)8-14(10)12(4,5)6;2*1-11(2,3)10-8-7-9-13(10)12(4,5)6;1-2/h2*9-11H,7-8H2,1-6H3;9-10H,7-8H2,1-6H3;2*10H,7-9H2,1-6H3;1H3
InChIKeyFIAOQBLZODRVLW-UHFFFAOYSA-N
MW992.74 g/mol
LogP16.86
Rot. Bonds

About 2,3-ditert-butyl-2-azabicyclo[3.1.0]hexane;2,3-ditert-butyl-3-azabicyclo[3.1.0]hexane;1,2-ditert-butyl-4-fluoropyrrolidine;bis(1,2-ditert-butylpyrrolidine);fluoromethane

2,3-ditert-butyl-2-azabicyclo[3.1.0]hexane;2,3-ditert-butyl-3-azabicyclo[3.1.0]hexane;1,2-ditert-butyl-4-fluoropyrrolidine;bis(1,2-ditert-butylpyrrolidine);fluoromethane (PubChem CID 158038274) has the molecular formula C63H127F2N5 and a molecular weight of 992.74 g/mol. Its IUPAC name is 2,3-ditert-butyl-2-azabicyclo[3.1.0]hexane;2,3-ditert-butyl-3-azabicyclo[3.1.0]hexane;1,2-ditert-butyl-4-fluoropyrrolidine;bis(1,2-ditert-butylpyrrolidine);fluoromethane.

Molecular Properties

Compound Name2,3-ditert-butyl-2-azabicyclo[3.1.0]hexane;2,3-ditert-butyl-3-azabicyclo[3.1.0]hexane;1,2-ditert-butyl-4-fluoropyrrolidine;bis(1,2-ditert-butylpyrrolidine);fluoromethane
PubChem CID158038274
Molecular FormulaC63H127F2N5
Molecular Weight992.74 g/mol
Exact Mass992.01
IUPAC Name2,3-ditert-butyl-2-azabicyclo[3.1.0]hexane;2,3-ditert-butyl-3-azabicyclo[3.1.0]hexane;1,2-ditert-butyl-4-fluoropyrrolidine;bis(1,2-ditert-butylpyrrolidine);fluoromethane
SMILESCC(C)(C)C1C2CC2CN1C(C)(C)C.CC(C)(C)C1CC(F)CN1C(C)(C)C.CC(C)(C)C1CC2CC2N1C(C)(C)C.CC(C)(C)C1CCCN1C(C)(C)C.CC(C)(C)C1CCCN1C(C)(C)C.CF
InChIInChI=1S/2C13H25N.C12H24FN.2C12H25N.CH3F/c1-12(2,3)11-10-7-9(10)8-14(11)13(4,5)6;1-12(2,3)11-8-9-7-10(9)14(11)13(4,5)6;1-11(2,3)10-7-9(13)8-14(10)12(4,5)6;2*1-11(2,3)10-8-7-9-13(10)12(4,5)6;1-2/h2*9-11H,7-8H2,1-6H3;9-10H,7-8H2,1-6H3;2*10H,7-9H2,1-6H3;1H3
InChIKeyFIAOQBLZODRVLW-UHFFFAOYSA-N
XLogP16.86
TPSA16.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500992.74
LogP ≤ 516.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2,3-ditert-butyl-2-azabicyclo[3.1.0]hexane;2,3-ditert-butyl-3-azabicyclo[3.1.0]hexane;1,2-ditert-butyl-4-fluoropyrrolidine;bis(1,2-ditert-butylpyrrolidine);fluoromethane with MolForge

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Related Compounds

(2S)-4,4-difluoro-1,2-di(propan-2-yl)pyrrolidine;(2S)-4,4-dimethyl-1,2-di(propan-2-yl)pyrrolidine;(1S,3S,5S)-2,3-di(propan-2-yl)-2-azabicyclo[3.1.0]hexane;(1R,3S,5R)-2,3-di(propan-2-yl)-2-azabicyclo[3.1.0]hexane;(6S)-5,6-di(propan-2-yl)-5-azaspiro[2.4]heptane;(2S,4S)-4-methyl-1,2-di(propan-2-yl)pyrrolidine;(2S,4R)-4-methyl-1,2-di(propan-2-yl)pyrrolidine;(2S,5S)-2-methyl-1,5-di(propan-2-yl)pyrrolidine
CID 167581146
(1S,4R,5R)-4-ethyl-1,3-dimethyl-3-azabicyclo[3.1.0]hexane;8-ethyl-1,2,3,5,6,7-hexahydropyrrolizine;5-ethyl-4-methyl-4-azaspiro[2.4]heptane;methane;(2S)-1-methyl-2-(2-methylpropyl)pyrrolidine
CID 157535772
2,3-Di(propan-2-yl)-3-azabicyclo[3.1.0]hexane;5,6-di(propan-2-yl)-5-azaspiro[2.4]heptane;1,2-di(propan-2-yl)piperidine;1,2-di(propan-2-yl)pyrrolidine
CID 157735674
2,3-Ditert-butyl-2-azabicyclo[3.1.0]hexane;2,3-ditert-butyl-3-azabicyclo[3.1.0]hexane;1,2-ditert-butyl-5-methylpyrrolidine;bis(1,2-ditert-butylpyrrolidine);ethane
CID 158546855
2,3-Ditert-butyl-2-azabicyclo[3.1.0]hexane;2,3-ditert-butyl-3-azabicyclo[3.1.0]hexane;4,5-ditert-butyl-4-azaspiro[2.4]heptane;4,5-ditert-butyl-5-azaspiro[2.4]heptane;5,6-ditert-butyl-5-azaspiro[2.4]heptane;1,2-ditert-butyl-4-fluoropyrrolidine;1,2-ditert-butylpyrrolidine
CID 159121873
(2R,4R)-1-tert-butyl-4-fluoro-2-methylpyrrolidine;(1S,2R)-3-tert-butyl-2-methyl-3-azabicyclo[3.1.0]hexane;(1R,2R,5S)-3-tert-butyl-2-methyl-3-azabicyclo[3.1.0]hexane;(1R,3R,5R)-2-tert-butyl-3-methyl-5-(trideuteriomethyl)-2-azabicyclo[3.1.0]hexane;ethane
CID 160062515
2,3-Di(propan-2-yl)-3-azabicyclo[3.1.0]hexane;5,6-di(propan-2-yl)-5-azaspiro[2.4]heptane;1,2-di(propan-2-yl)piperidine;1,2-di(propan-2-yl)pyrrolidine;methane
CID 160114554
2,3-Di(propan-2-yl)-3-azabicyclo[3.1.0]hexane;5,6-di(propan-2-yl)-5-azaspiro[2.4]heptane;1,2-di(propan-2-yl)piperidine;1,2-di(propan-2-yl)pyrrolidine;methane
CID 160401912
2,3-Ditert-butyl-2-azabicyclo[3.1.0]hexane;2,3-ditert-butyl-3-azabicyclo[3.1.0]hexane;1,2-ditert-butyl-4-fluoropyrrolidine;1,2-ditert-butylpyrrolidine
CID 161359078

Frequently Asked Questions

What is the IUPAC name of 2,3-ditert-butyl-2-azabicyclo[3.1.0]hexane;2,3-ditert-butyl-3-azabicyclo[3.1.0]hexane;1,2-ditert-butyl-4-fluoropyrrolidine;bis(1,2-ditert-butylpyrrolidine);fluoromethane?
The IUPAC name of 2,3-ditert-butyl-2-azabicyclo[3.1.0]hexane;2,3-ditert-butyl-3-azabicyclo[3.1.0]hexane;1,2-ditert-butyl-4-fluoropyrrolidine;bis(1,2-ditert-butylpyrrolidine);fluoromethane (CID 158038274) is 2,3-ditert-butyl-2-azabicyclo[3.1.0]hexane;2,3-ditert-butyl-3-azabicyclo[3.1.0]hexane;1,2-ditert-butyl-4-fluoropyrrolidine;bis(1,2-ditert-butylpyrrolidine);fluoromethane.
What is the SMILES notation for 2,3-ditert-butyl-2-azabicyclo[3.1.0]hexane;2,3-ditert-butyl-3-azabicyclo[3.1.0]hexane;1,2-ditert-butyl-4-fluoropyrrolidine;bis(1,2-ditert-butylpyrrolidine);fluoromethane?
The canonical SMILES for 2,3-ditert-butyl-2-azabicyclo[3.1.0]hexane;2,3-ditert-butyl-3-azabicyclo[3.1.0]hexane;1,2-ditert-butyl-4-fluoropyrrolidine;bis(1,2-ditert-butylpyrrolidine);fluoromethane is CC(C)(C)C1C2CC2CN1C(C)(C)C.CC(C)(C)C1CC(F)CN1C(C)(C)C.CC(C)(C)C1CC2CC2N1C(C)(C)C.CC(C)(C)C1CCCN1C(C)(C)C.CC(C)(C)C1CCCN1C(C)(C)C.CF.
What is the InChIKey of 2,3-ditert-butyl-2-azabicyclo[3.1.0]hexane;2,3-ditert-butyl-3-azabicyclo[3.1.0]hexane;1,2-ditert-butyl-4-fluoropyrrolidine;bis(1,2-ditert-butylpyrrolidine);fluoromethane?
The InChIKey is FIAOQBLZODRVLW-UHFFFAOYSA-N. The full InChI is InChI=1S/2C13H25N.C12H24FN.2C12H25N.CH3F/c1-12(2,3)11-10-7-9(10)8-14(11)13(4,5)6;1-12(2,3)11-8-9-7-10(9)14(11)13(4,5)6;1-11(2,3)10-7-9(13)8-14(10)12(4,5)6;2*1-11(2,3)10-8-7-9-13(10)12(4,5)6;1-2/h2*9-11H,7-8H2,1-6H3;9-10H,7-8H2,1-6H3;2*10H,7-9H2,1-6H3;1H3.
What are the key properties of 2,3-ditert-butyl-2-azabicyclo[3.1.0]hexane;2,3-ditert-butyl-3-azabicyclo[3.1.0]hexane;1,2-ditert-butyl-4-fluoropyrrolidine;bis(1,2-ditert-butylpyrrolidine);fluoromethane?
2,3-ditert-butyl-2-azabicyclo[3.1.0]hexane;2,3-ditert-butyl-3-azabicyclo[3.1.0]hexane;1,2-ditert-butyl-4-fluoropyrrolidine;bis(1,2-ditert-butylpyrrolidine);fluoromethane has a molecular weight of 992.74 g/mol, XLogP of 16.86, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-ditert-butyl-2-azabicyclo[3.1.0]hexane;2,3-ditert-butyl-3-azabicyclo[3.1.0]hexane;1,2-ditert-butyl-4-fluoropyrrolidine;bis(1,2-ditert-butylpyrrolidine);fluoromethane is sourced from PubChem (CID 158038274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).