(5-cyano-2-methyl-2-adamantyl) 2-methyl-2-(trifluoromethyl)butanoate

C18H24F3NO2 — CID 58820893

IUPAC(5-cyano-2-methyl-2-adamantyl) 2-methyl-2-(trifluoromethyl)butanoate
SMILESCCC(C)(C(=O)OC1(C)C2CC3CC1CC(C#N)(C3)C2)C(F)(F)F
InChIInChI=1S/C18H24F3NO2/c1-4-15(2,18(19,20)21)14(23)24-16(3)12-5-11-6-13(16)9-17(7-11,8-12)10-22/h11-13H,4-9H2,1-3H3
InChIKeyKOOWTNBEPBTKPK-UHFFFAOYSA-N
MW343.39 g/mol
LogP4.62
Rot. Bonds3

About (5-cyano-2-methyl-2-adamantyl) 2-methyl-2-(trifluoromethyl)butanoate

(5-cyano-2-methyl-2-adamantyl) 2-methyl-2-(trifluoromethyl)butanoate (PubChem CID 58820893) has the molecular formula C18H24F3NO2 and a molecular weight of 343.39 g/mol. Its IUPAC name is (5-cyano-2-methyl-2-adamantyl) 2-methyl-2-(trifluoromethyl)butanoate.

Molecular Properties

Compound Name(5-cyano-2-methyl-2-adamantyl) 2-methyl-2-(trifluoromethyl)butanoate
PubChem CID58820893
Molecular FormulaC18H24F3NO2
Molecular Weight343.39 g/mol
Exact Mass343.18
IUPAC Name(5-cyano-2-methyl-2-adamantyl) 2-methyl-2-(trifluoromethyl)butanoate
SMILESCCC(C)(C(=O)OC1(C)C2CC3CC1CC(C#N)(C3)C2)C(F)(F)F
InChIInChI=1S/C18H24F3NO2/c1-4-15(2,18(19,20)21)14(23)24-16(3)12-5-11-6-13(16)9-17(7-11,8-12)10-22/h11-13H,4-9H2,1-3H3
InChIKeyKOOWTNBEPBTKPK-UHFFFAOYSA-N
XLogP4.62
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 ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (5-cyano-2-methyl-2-adamantyl) 2-methyl-2-(trifluoromethyl)butanoate?
The IUPAC name of (5-cyano-2-methyl-2-adamantyl) 2-methyl-2-(trifluoromethyl)butanoate (CID 58820893) is (5-cyano-2-methyl-2-adamantyl) 2-methyl-2-(trifluoromethyl)butanoate.
What is the SMILES notation for (5-cyano-2-methyl-2-adamantyl) 2-methyl-2-(trifluoromethyl)butanoate?
The canonical SMILES for (5-cyano-2-methyl-2-adamantyl) 2-methyl-2-(trifluoromethyl)butanoate is CCC(C)(C(=O)OC1(C)C2CC3CC1CC(C#N)(C3)C2)C(F)(F)F.
What is the InChIKey of (5-cyano-2-methyl-2-adamantyl) 2-methyl-2-(trifluoromethyl)butanoate?
The InChIKey is KOOWTNBEPBTKPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24F3NO2/c1-4-15(2,18(19,20)21)14(23)24-16(3)12-5-11-6-13(16)9-17(7-11,8-12)10-22/h11-13H,4-9H2,1-3H3.
What are the key properties of (5-cyano-2-methyl-2-adamantyl) 2-methyl-2-(trifluoromethyl)butanoate?
(5-cyano-2-methyl-2-adamantyl) 2-methyl-2-(trifluoromethyl)butanoate has a molecular weight of 343.39 g/mol, XLogP of 4.62, 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) 2-methyl-2-(trifluoromethyl)butanoate is sourced from PubChem (CID 58820893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).