N-[(3-tert-butyl-1-bicyclo[1.1.1]pentanyl)methyl]-2,2,2-trifluoroacetamide

C12H18F3NO — CID 118941243

IUPACN-[(3-tert-butyl-1-bicyclo[1.1.1]pentanyl)methyl]-2,2,2-trifluoroacetamide
SMILESCC(C)(C)C12CC(CNC(=O)C(F)(F)F)(C1)C2
InChIInChI=1S/C12H18F3NO/c1-9(2,3)11-4-10(5-11,6-11)7-16-8(17)12(13,14)15/h4-7H2,1-3H3,(H,16,17)
InChIKeyASOGAXNACBGSKD-UHFFFAOYSA-N
MW249.28 g/mol
LogP2.88
Rot. Bonds2

About N-[(3-tert-butyl-1-bicyclo[1.1.1]pentanyl)methyl]-2,2,2-trifluoroacetamide

N-[(3-tert-butyl-1-bicyclo[1.1.1]pentanyl)methyl]-2,2,2-trifluoroacetamide (PubChem CID 118941243) has the molecular formula C12H18F3NO and a molecular weight of 249.28 g/mol. Its IUPAC name is N-[(3-tert-butyl-1-bicyclo[1.1.1]pentanyl)methyl]-2,2,2-trifluoroacetamide.

Molecular Properties

Compound NameN-[(3-tert-butyl-1-bicyclo[1.1.1]pentanyl)methyl]-2,2,2-trifluoroacetamide
PubChem CID118941243
Molecular FormulaC12H18F3NO
Molecular Weight249.28 g/mol
Exact Mass249.13
IUPAC NameN-[(3-tert-butyl-1-bicyclo[1.1.1]pentanyl)methyl]-2,2,2-trifluoroacetamide
SMILESCC(C)(C)C12CC(CNC(=O)C(F)(F)F)(C1)C2
InChIInChI=1S/C12H18F3NO/c1-9(2,3)11-4-10(5-11,6-11)7-16-8(17)12(13,14)15/h4-7H2,1-3H3,(H,16,17)
InChIKeyASOGAXNACBGSKD-UHFFFAOYSA-N
XLogP2.88
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.28
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of N-[(3-tert-butyl-1-bicyclo[1.1.1]pentanyl)methyl]-2,2,2-trifluoroacetamide?
The IUPAC name of N-[(3-tert-butyl-1-bicyclo[1.1.1]pentanyl)methyl]-2,2,2-trifluoroacetamide (CID 118941243) is N-[(3-tert-butyl-1-bicyclo[1.1.1]pentanyl)methyl]-2,2,2-trifluoroacetamide.
What is the SMILES notation for N-[(3-tert-butyl-1-bicyclo[1.1.1]pentanyl)methyl]-2,2,2-trifluoroacetamide?
The canonical SMILES for N-[(3-tert-butyl-1-bicyclo[1.1.1]pentanyl)methyl]-2,2,2-trifluoroacetamide is CC(C)(C)C12CC(CNC(=O)C(F)(F)F)(C1)C2.
What is the InChIKey of N-[(3-tert-butyl-1-bicyclo[1.1.1]pentanyl)methyl]-2,2,2-trifluoroacetamide?
The InChIKey is ASOGAXNACBGSKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18F3NO/c1-9(2,3)11-4-10(5-11,6-11)7-16-8(17)12(13,14)15/h4-7H2,1-3H3,(H,16,17).
What are the key properties of N-[(3-tert-butyl-1-bicyclo[1.1.1]pentanyl)methyl]-2,2,2-trifluoroacetamide?
N-[(3-tert-butyl-1-bicyclo[1.1.1]pentanyl)methyl]-2,2,2-trifluoroacetamide has a molecular weight of 249.28 g/mol, XLogP of 2.88, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-tert-butyl-1-bicyclo[1.1.1]pentanyl)methyl]-2,2,2-trifluoroacetamide is sourced from PubChem (CID 118941243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).