(3,5-dicyano-1-adamantyl) 2-fluoro-2-methylbutanoate

C17H21FN2O2 — CID 21063631

IUPAC(3,5-dicyano-1-adamantyl) 2-fluoro-2-methylbutanoate
SMILESCCC(C)(F)C(=O)OC12CC3CC(C#N)(CC(C#N)(C3)C1)C2
InChIInChI=1S/C17H21FN2O2/c1-3-14(2,18)13(21)22-17-6-12-4-15(8-17,10-19)7-16(5-12,9-17)11-20/h12H,3-9H2,1-2H3
InChIKeyNNHKKZYHBRXLJH-UHFFFAOYSA-N
MW304.37 g/mol
LogP3.42
Rot. Bonds3

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

(3,5-dicyano-1-adamantyl) 2-fluoro-2-methylbutanoate (PubChem CID 21063631) has the molecular formula C17H21FN2O2 and a molecular weight of 304.37 g/mol. Its IUPAC name is (3,5-dicyano-1-adamantyl) 2-fluoro-2-methylbutanoate.

Molecular Properties

Compound Name(3,5-dicyano-1-adamantyl) 2-fluoro-2-methylbutanoate
PubChem CID21063631
Molecular FormulaC17H21FN2O2
Molecular Weight304.37 g/mol
Exact Mass304.16
IUPAC Name(3,5-dicyano-1-adamantyl) 2-fluoro-2-methylbutanoate
SMILESCCC(C)(F)C(=O)OC12CC3CC(C#N)(CC(C#N)(C3)C1)C2
InChIInChI=1S/C17H21FN2O2/c1-3-14(2,18)13(21)22-17-6-12-4-15(8-17,10-19)7-16(5-12,9-17)11-20/h12H,3-9H2,1-2H3
InChIKeyNNHKKZYHBRXLJH-UHFFFAOYSA-N
XLogP3.42
TPSA73.88 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.37
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(3-Cyano-1-adamantyl)propan-2-yl 2-methyl-2-(trifluoromethyl)butanoate
CID 21063576
2-(3-Cyano-1-adamantyl)propan-2-yl 2-fluoro-2-methylbutanoate
CID 21063577
(3,5-Dicyano-1-adamantyl) 2-methyl-2-(trifluoromethyl)butanoate
CID 21063630
(3-Cyano-1-adamantyl) 2-methyl-2-(trifluoromethyl)butanoate
CID 21063635
(5-Cyano-2-methyl-1-adamantyl) 4,4,4-trifluoro-2,3-dimethylbutanoate
CID 21063644
(5-Cyano-2-methyl-1-adamantyl) 2-methyl-2-(trifluoromethyl)butanoate
CID 21063645
(3-Cyano-5-hydroxy-1-adamantyl) 2-methyl-2-(trifluoromethyl)butanoate
CID 21063648
(3-Cyano-5-hydroxy-1-adamantyl) 3-fluoro-2-methylbutanoate
CID 21063649
(3-Cyano-1-adamantyl) 3-fluoro-2-methylbutanoate
CID 58599999
(5-Cyano-2-methyl-2-adamantyl) 4,4,4-trifluoro-2,3-dimethylbutanoate
CID 58600005
(5-Cyano-2-methyl-2-adamantyl) 2-methyl-2-(trifluoromethyl)butanoate
CID 58820893
3-Cyano-1-adamantyl acetate
CID 2834554

Frequently Asked Questions

What is the IUPAC name of (3,5-dicyano-1-adamantyl) 2-fluoro-2-methylbutanoate?
The IUPAC name of (3,5-dicyano-1-adamantyl) 2-fluoro-2-methylbutanoate (CID 21063631) is (3,5-dicyano-1-adamantyl) 2-fluoro-2-methylbutanoate.
What is the SMILES notation for (3,5-dicyano-1-adamantyl) 2-fluoro-2-methylbutanoate?
The canonical SMILES for (3,5-dicyano-1-adamantyl) 2-fluoro-2-methylbutanoate is CCC(C)(F)C(=O)OC12CC3CC(C#N)(CC(C#N)(C3)C1)C2.
What is the InChIKey of (3,5-dicyano-1-adamantyl) 2-fluoro-2-methylbutanoate?
The InChIKey is NNHKKZYHBRXLJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21FN2O2/c1-3-14(2,18)13(21)22-17-6-12-4-15(8-17,10-19)7-16(5-12,9-17)11-20/h12H,3-9H2,1-2H3.
What are the key properties of (3,5-dicyano-1-adamantyl) 2-fluoro-2-methylbutanoate?
(3,5-dicyano-1-adamantyl) 2-fluoro-2-methylbutanoate has a molecular weight of 304.37 g/mol, XLogP of 3.42, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5-dicyano-1-adamantyl) 2-fluoro-2-methylbutanoate is sourced from PubChem (CID 21063631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).