(5-cyano-2-methyl-2-adamantyl) 4,4,4-trifluoro-2,3-dimethylbutanoate

C18H24F3NO2 — CID 58600005

IUPAC(5-cyano-2-methyl-2-adamantyl) 4,4,4-trifluoro-2,3-dimethylbutanoate
SMILESCC(C(=O)OC1(C)C2CC3CC1CC(C#N)(C3)C2)C(C)C(F)(F)F
InChIInChI=1S/C18H24F3NO2/c1-10(11(2)18(19,20)21)15(23)24-16(3)13-4-12-5-14(16)8-17(6-12,7-13)9-22/h10-14H,4-8H2,1-3H3
InChIKeyWUFJWDJVMGXGPF-UHFFFAOYSA-N
MW343.39 g/mol
LogP4.47
Rot. Bonds3

About (5-cyano-2-methyl-2-adamantyl) 4,4,4-trifluoro-2,3-dimethylbutanoate

(5-cyano-2-methyl-2-adamantyl) 4,4,4-trifluoro-2,3-dimethylbutanoate (PubChem CID 58600005) has the molecular formula C18H24F3NO2 and a molecular weight of 343.39 g/mol. Its IUPAC name is (5-cyano-2-methyl-2-adamantyl) 4,4,4-trifluoro-2,3-dimethylbutanoate.

Molecular Properties

Compound Name(5-cyano-2-methyl-2-adamantyl) 4,4,4-trifluoro-2,3-dimethylbutanoate
PubChem CID58600005
Molecular FormulaC18H24F3NO2
Molecular Weight343.39 g/mol
Exact Mass343.18
IUPAC Name(5-cyano-2-methyl-2-adamantyl) 4,4,4-trifluoro-2,3-dimethylbutanoate
SMILESCC(C(=O)OC1(C)C2CC3CC1CC(C#N)(C3)C2)C(C)C(F)(F)F
InChIInChI=1S/C18H24F3NO2/c1-10(11(2)18(19,20)21)15(23)24-16(3)13-4-12-5-14(16)8-17(6-12,7-13)9-22/h10-14H,4-8H2,1-3H3
InChIKeyWUFJWDJVMGXGPF-UHFFFAOYSA-N
XLogP4.47
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.39
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (5-cyano-2-methyl-2-adamantyl) 4,4,4-trifluoro-2,3-dimethylbutanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2-Methyl-2-adamantyl) 2-methyl-2-(trifluoromethyl)butanoate
CID 20743935
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
(2-Ethyl-2-adamantyl) 2-methyl-2-(trifluoromethyl)butanoate
CID 21063618
(3,5-Dicyano-1-adamantyl) 2-methyl-2-(trifluoromethyl)butanoate
CID 21063630
(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
(2-Methyl-2-adamantyl) 4,4,4-trifluoro-2,3-dimethylbutanoate
CID 57806688
(2-Propan-2-yl-2-adamantyl) 2-methyl-2-(trifluoromethyl)butanoate
CID 58003148
(3-Cyano-1-adamantyl) 3-fluoro-2-methylbutanoate
CID 58599999

Frequently Asked Questions

What is the IUPAC name of (5-cyano-2-methyl-2-adamantyl) 4,4,4-trifluoro-2,3-dimethylbutanoate?
The IUPAC name of (5-cyano-2-methyl-2-adamantyl) 4,4,4-trifluoro-2,3-dimethylbutanoate (CID 58600005) is (5-cyano-2-methyl-2-adamantyl) 4,4,4-trifluoro-2,3-dimethylbutanoate.
What is the SMILES notation for (5-cyano-2-methyl-2-adamantyl) 4,4,4-trifluoro-2,3-dimethylbutanoate?
The canonical SMILES for (5-cyano-2-methyl-2-adamantyl) 4,4,4-trifluoro-2,3-dimethylbutanoate is CC(C(=O)OC1(C)C2CC3CC1CC(C#N)(C3)C2)C(C)C(F)(F)F.
What is the InChIKey of (5-cyano-2-methyl-2-adamantyl) 4,4,4-trifluoro-2,3-dimethylbutanoate?
The InChIKey is WUFJWDJVMGXGPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24F3NO2/c1-10(11(2)18(19,20)21)15(23)24-16(3)13-4-12-5-14(16)8-17(6-12,7-13)9-22/h10-14H,4-8H2,1-3H3.
What are the key properties of (5-cyano-2-methyl-2-adamantyl) 4,4,4-trifluoro-2,3-dimethylbutanoate?
(5-cyano-2-methyl-2-adamantyl) 4,4,4-trifluoro-2,3-dimethylbutanoate has a molecular weight of 343.39 g/mol, XLogP of 4.47, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5-cyano-2-methyl-2-adamantyl) 4,4,4-trifluoro-2,3-dimethylbutanoate is sourced from PubChem (CID 58600005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).