N-(3-cyano-1-adamantyl)-2-methyl-2-(trifluoromethyl)butanamide

C17H23F3N2O — CID 21063658

IUPACN-(3-cyano-1-adamantyl)-2-methyl-2-(trifluoromethyl)butanamide
SMILESCCC(C)(C(=O)NC12CC3CC(CC(C#N)(C3)C1)C2)C(F)(F)F
InChIInChI=1S/C17H23F3N2O/c1-3-14(2,17(18,19)20)13(23)22-16-7-11-4-12(8-16)6-15(5-11,9-16)10-21/h11-12H,3-9H2,1-2H3,(H,22,23)
InChIKeyWCFIAFDMIKDFMN-UHFFFAOYSA-N
MW328.38 g/mol
LogP3.94
Rot. Bonds3

About N-(3-cyano-1-adamantyl)-2-methyl-2-(trifluoromethyl)butanamide

N-(3-cyano-1-adamantyl)-2-methyl-2-(trifluoromethyl)butanamide (PubChem CID 21063658) has the molecular formula C17H23F3N2O and a molecular weight of 328.38 g/mol. Its IUPAC name is N-(3-cyano-1-adamantyl)-2-methyl-2-(trifluoromethyl)butanamide.

Molecular Properties

Compound NameN-(3-cyano-1-adamantyl)-2-methyl-2-(trifluoromethyl)butanamide
PubChem CID21063658
Molecular FormulaC17H23F3N2O
Molecular Weight328.38 g/mol
Exact Mass328.18
IUPAC NameN-(3-cyano-1-adamantyl)-2-methyl-2-(trifluoromethyl)butanamide
SMILESCCC(C)(C(=O)NC12CC3CC(CC(C#N)(C3)C1)C2)C(F)(F)F
InChIInChI=1S/C17H23F3N2O/c1-3-14(2,17(18,19)20)13(23)22-16-7-11-4-12(8-16)6-15(5-11,9-16)10-21/h11-12H,3-9H2,1-2H3,(H,22,23)
InChIKeyWCFIAFDMIKDFMN-UHFFFAOYSA-N
XLogP3.94
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.38
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-(3-cyano-1-adamantyl)-2-methyl-2-(trifluoromethyl)butanamide?
The IUPAC name of N-(3-cyano-1-adamantyl)-2-methyl-2-(trifluoromethyl)butanamide (CID 21063658) is N-(3-cyano-1-adamantyl)-2-methyl-2-(trifluoromethyl)butanamide.
What is the SMILES notation for N-(3-cyano-1-adamantyl)-2-methyl-2-(trifluoromethyl)butanamide?
The canonical SMILES for N-(3-cyano-1-adamantyl)-2-methyl-2-(trifluoromethyl)butanamide is CCC(C)(C(=O)NC12CC3CC(CC(C#N)(C3)C1)C2)C(F)(F)F.
What is the InChIKey of N-(3-cyano-1-adamantyl)-2-methyl-2-(trifluoromethyl)butanamide?
The InChIKey is WCFIAFDMIKDFMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23F3N2O/c1-3-14(2,17(18,19)20)13(23)22-16-7-11-4-12(8-16)6-15(5-11,9-16)10-21/h11-12H,3-9H2,1-2H3,(H,22,23).
What are the key properties of N-(3-cyano-1-adamantyl)-2-methyl-2-(trifluoromethyl)butanamide?
N-(3-cyano-1-adamantyl)-2-methyl-2-(trifluoromethyl)butanamide has a molecular weight of 328.38 g/mol, XLogP of 3.94, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-cyano-1-adamantyl)-2-methyl-2-(trifluoromethyl)butanamide is sourced from PubChem (CID 21063658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).