2-cyano-2-methyl-N-[4-(trifluoromethyl)-1-bicyclo[2.2.2]octanyl]butanamide

C15H21F3N2O — CID 136543044

IUPAC2-cyano-2-methyl-N-[4-(trifluoromethyl)-1-bicyclo[2.2.2]octanyl]butanamide
SMILESCCC(C)(C#N)C(=O)NC12CCC(C(F)(F)F)(CC1)CC2
InChIInChI=1S/C15H21F3N2O/c1-3-12(2,10-19)11(21)20-14-7-4-13(5-8-14,6-9-14)15(16,17)18/h3-9H2,1-2H3,(H,20,21)
InChIKeyWPWIIWNMHZFECQ-UHFFFAOYSA-N
MW302.34 g/mol
LogP3.70
Rot. Bonds3

About 2-cyano-2-methyl-N-[4-(trifluoromethyl)-1-bicyclo[2.2.2]octanyl]butanamide

2-cyano-2-methyl-N-[4-(trifluoromethyl)-1-bicyclo[2.2.2]octanyl]butanamide (PubChem CID 136543044) has the molecular formula C15H21F3N2O and a molecular weight of 302.34 g/mol. Its IUPAC name is 2-cyano-2-methyl-N-[4-(trifluoromethyl)-1-bicyclo[2.2.2]octanyl]butanamide.

Molecular Properties

Compound Name2-cyano-2-methyl-N-[4-(trifluoromethyl)-1-bicyclo[2.2.2]octanyl]butanamide
PubChem CID136543044
Molecular FormulaC15H21F3N2O
Molecular Weight302.34 g/mol
Exact Mass302.16
IUPAC Name2-cyano-2-methyl-N-[4-(trifluoromethyl)-1-bicyclo[2.2.2]octanyl]butanamide
SMILESCCC(C)(C#N)C(=O)NC12CCC(C(F)(F)F)(CC1)CC2
InChIInChI=1S/C15H21F3N2O/c1-3-12(2,10-19)11(21)20-14-7-4-13(5-8-14,6-9-14)15(16,17)18/h3-9H2,1-2H3,(H,20,21)
InChIKeyWPWIIWNMHZFECQ-UHFFFAOYSA-N
XLogP3.70
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.34
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N'-[4-(trifluoromethyl)-1-bicyclo[2.2.2]octanyl]propanediamide
CID 132383649
N-(3,5-dicyano-1-adamantyl)-2-fluoro-2-methylbutanamide
CID 21063654
N-(3,5-dicyano-1-adamantyl)-2-methyl-2-(trifluoromethyl)butanamide
CID 21063655
N-(3-cyano-1-adamantyl)-2-methyl-2-(trifluoromethyl)butanamide
CID 21063658
N-[3,5-dicyano-7-(trifluoromethyl)-1-adamantyl]-2,2-dimethylbutanamide
CID 21063660
N-(3-cyano-1-adamantyl)-3-fluoro-2-methylbutanamide
CID 58600013
N-[4-(trifluoromethyl)-1-bicyclo[2.2.2]octanyl]acetamide
CID 128125996
3,3,3-trifluoro-2,2-dimethyl-N-(4-propan-2-yl-1-bicyclo[2.2.2]octanyl)propanamide
CID 146393507
molecular hydrogen;3,3,3-trifluoro-2,2-dimethyl-N-(4-propan-2-yl-1-bicyclo[2.2.2]octanyl)propanamide
CID 153404877
N-(1-cyano-4-ethylcyclohexyl)-3,3,3-trifluoropropanamide
CID 61118959
N-(1-cyano-4-methylcyclohexyl)-4,4,4-trifluorobutanamide
CID 65711749
N-(1-cyano-4-ethylcyclohexyl)-4,4,4-trifluorobutanamide
CID 65711750

Frequently Asked Questions

What is the IUPAC name of 2-cyano-2-methyl-N-[4-(trifluoromethyl)-1-bicyclo[2.2.2]octanyl]butanamide?
The IUPAC name of 2-cyano-2-methyl-N-[4-(trifluoromethyl)-1-bicyclo[2.2.2]octanyl]butanamide (CID 136543044) is 2-cyano-2-methyl-N-[4-(trifluoromethyl)-1-bicyclo[2.2.2]octanyl]butanamide.
What is the SMILES notation for 2-cyano-2-methyl-N-[4-(trifluoromethyl)-1-bicyclo[2.2.2]octanyl]butanamide?
The canonical SMILES for 2-cyano-2-methyl-N-[4-(trifluoromethyl)-1-bicyclo[2.2.2]octanyl]butanamide is CCC(C)(C#N)C(=O)NC12CCC(C(F)(F)F)(CC1)CC2.
What is the InChIKey of 2-cyano-2-methyl-N-[4-(trifluoromethyl)-1-bicyclo[2.2.2]octanyl]butanamide?
The InChIKey is WPWIIWNMHZFECQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21F3N2O/c1-3-12(2,10-19)11(21)20-14-7-4-13(5-8-14,6-9-14)15(16,17)18/h3-9H2,1-2H3,(H,20,21).
What are the key properties of 2-cyano-2-methyl-N-[4-(trifluoromethyl)-1-bicyclo[2.2.2]octanyl]butanamide?
2-cyano-2-methyl-N-[4-(trifluoromethyl)-1-bicyclo[2.2.2]octanyl]butanamide has a molecular weight of 302.34 g/mol, XLogP of 3.70, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-2-methyl-N-[4-(trifluoromethyl)-1-bicyclo[2.2.2]octanyl]butanamide is sourced from PubChem (CID 136543044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).