(3,5-dicyano-1-adamantyl) 2-methyl-2-(trifluoromethyl)butanoate

C18H21F3N2O2 — CID 21063630

IUPAC(3,5-dicyano-1-adamantyl) 2-methyl-2-(trifluoromethyl)butanoate
SMILESCCC(C)(C(=O)OC12CC3CC(C#N)(CC(C#N)(C3)C1)C2)C(F)(F)F
InChIInChI=1S/C18H21F3N2O2/c1-3-14(2,18(19,20)21)13(24)25-17-6-12-4-15(8-17,10-22)7-16(5-12,9-17)11-23/h12H,3-9H2,1-2H3
InChIKeyQIQMVXHNYLOPQS-UHFFFAOYSA-N
MW354.37 g/mol
LogP4.26
Rot. Bonds3

About (3,5-dicyano-1-adamantyl) 2-methyl-2-(trifluoromethyl)butanoate

(3,5-dicyano-1-adamantyl) 2-methyl-2-(trifluoromethyl)butanoate (PubChem CID 21063630) has the molecular formula C18H21F3N2O2 and a molecular weight of 354.37 g/mol. Its IUPAC name is (3,5-dicyano-1-adamantyl) 2-methyl-2-(trifluoromethyl)butanoate.

Molecular Properties

Compound Name(3,5-dicyano-1-adamantyl) 2-methyl-2-(trifluoromethyl)butanoate
PubChem CID21063630
Molecular FormulaC18H21F3N2O2
Molecular Weight354.37 g/mol
Exact Mass354.16
IUPAC Name(3,5-dicyano-1-adamantyl) 2-methyl-2-(trifluoromethyl)butanoate
SMILESCCC(C)(C(=O)OC12CC3CC(C#N)(CC(C#N)(C3)C1)C2)C(F)(F)F
InChIInChI=1S/C18H21F3N2O2/c1-3-14(2,18(19,20)21)13(24)25-17-6-12-4-15(8-17,10-22)7-16(5-12,9-17)11-23/h12H,3-9H2,1-2H3
InChIKeyQIQMVXHNYLOPQS-UHFFFAOYSA-N
XLogP4.26
TPSA73.88 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.37
LogP ≤ 54.26
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
1-Adamantyl 2-methyl-2-(trifluoromethyl)butanoate
CID 21063585
(3,5-Dicyano-1-adamantyl) 2-fluoro-2-methylbutanoate
CID 21063631
(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) 4,4,4-trifluoro-2,3-dimethylbutanoate
CID 21063647
(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
(3,5-Dimethyl-1-adamantyl) 2-methyl-2-(trifluoromethyl)butanoate
CID 58571454
(3-Cyano-1-adamantyl) 3-fluoro-2-methylbutanoate
CID 58599999

Frequently Asked Questions

What is the IUPAC name of (3,5-dicyano-1-adamantyl) 2-methyl-2-(trifluoromethyl)butanoate?
The IUPAC name of (3,5-dicyano-1-adamantyl) 2-methyl-2-(trifluoromethyl)butanoate (CID 21063630) is (3,5-dicyano-1-adamantyl) 2-methyl-2-(trifluoromethyl)butanoate.
What is the SMILES notation for (3,5-dicyano-1-adamantyl) 2-methyl-2-(trifluoromethyl)butanoate?
The canonical SMILES for (3,5-dicyano-1-adamantyl) 2-methyl-2-(trifluoromethyl)butanoate is CCC(C)(C(=O)OC12CC3CC(C#N)(CC(C#N)(C3)C1)C2)C(F)(F)F.
What is the InChIKey of (3,5-dicyano-1-adamantyl) 2-methyl-2-(trifluoromethyl)butanoate?
The InChIKey is QIQMVXHNYLOPQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21F3N2O2/c1-3-14(2,18(19,20)21)13(24)25-17-6-12-4-15(8-17,10-22)7-16(5-12,9-17)11-23/h12H,3-9H2,1-2H3.
What are the key properties of (3,5-dicyano-1-adamantyl) 2-methyl-2-(trifluoromethyl)butanoate?
(3,5-dicyano-1-adamantyl) 2-methyl-2-(trifluoromethyl)butanoate has a molecular weight of 354.37 g/mol, XLogP of 4.26, 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-methyl-2-(trifluoromethyl)butanoate is sourced from PubChem (CID 21063630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).