N-(3,5-dicyano-1-adamantyl)-2-fluoro-2-methylbutanamide

C17H22FN3O — CID 21063654

IUPACN-(3,5-dicyano-1-adamantyl)-2-fluoro-2-methylbutanamide
SMILESCCC(C)(F)C(=O)NC12CC3CC(C#N)(CC(C#N)(C3)C1)C2
InChIInChI=1S/C17H22FN3O/c1-3-14(2,18)13(22)21-17-6-12-4-15(8-17,10-19)7-16(5-12,9-17)11-20/h12H,3-9H2,1-2H3,(H,21,22)
InChIKeyKGIAHKAYAZKBKN-UHFFFAOYSA-N
MW303.38 g/mol
LogP3.00
Rot. Bonds3

About N-(3,5-dicyano-1-adamantyl)-2-fluoro-2-methylbutanamide

N-(3,5-dicyano-1-adamantyl)-2-fluoro-2-methylbutanamide (PubChem CID 21063654) has the molecular formula C17H22FN3O and a molecular weight of 303.38 g/mol. Its IUPAC name is N-(3,5-dicyano-1-adamantyl)-2-fluoro-2-methylbutanamide.

Molecular Properties

Compound NameN-(3,5-dicyano-1-adamantyl)-2-fluoro-2-methylbutanamide
PubChem CID21063654
Molecular FormulaC17H22FN3O
Molecular Weight303.38 g/mol
Exact Mass303.17
IUPAC NameN-(3,5-dicyano-1-adamantyl)-2-fluoro-2-methylbutanamide
SMILESCCC(C)(F)C(=O)NC12CC3CC(C#N)(CC(C#N)(C3)C1)C2
InChIInChI=1S/C17H22FN3O/c1-3-14(2,18)13(22)21-17-6-12-4-15(8-17,10-19)7-16(5-12,9-17)11-20/h12H,3-9H2,1-2H3,(H,21,22)
InChIKeyKGIAHKAYAZKBKN-UHFFFAOYSA-N
XLogP3.00
TPSA76.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.38
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-(3,5-dicyano-1-adamantyl)-2-fluoro-2-methylbutanamide?
The IUPAC name of N-(3,5-dicyano-1-adamantyl)-2-fluoro-2-methylbutanamide (CID 21063654) is N-(3,5-dicyano-1-adamantyl)-2-fluoro-2-methylbutanamide.
What is the SMILES notation for N-(3,5-dicyano-1-adamantyl)-2-fluoro-2-methylbutanamide?
The canonical SMILES for N-(3,5-dicyano-1-adamantyl)-2-fluoro-2-methylbutanamide is CCC(C)(F)C(=O)NC12CC3CC(C#N)(CC(C#N)(C3)C1)C2.
What is the InChIKey of N-(3,5-dicyano-1-adamantyl)-2-fluoro-2-methylbutanamide?
The InChIKey is KGIAHKAYAZKBKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22FN3O/c1-3-14(2,18)13(22)21-17-6-12-4-15(8-17,10-19)7-16(5-12,9-17)11-20/h12H,3-9H2,1-2H3,(H,21,22).
What are the key properties of N-(3,5-dicyano-1-adamantyl)-2-fluoro-2-methylbutanamide?
N-(3,5-dicyano-1-adamantyl)-2-fluoro-2-methylbutanamide has a molecular weight of 303.38 g/mol, XLogP of 3.00, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,5-dicyano-1-adamantyl)-2-fluoro-2-methylbutanamide is sourced from PubChem (CID 21063654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).