(3-cyano-5-hydroxy-1-adamantyl) 4,4,4-trifluoro-2,3-dimethylbutanoate

C17H22F3NO3 — CID 21063647

IUPAC(3-cyano-5-hydroxy-1-adamantyl) 4,4,4-trifluoro-2,3-dimethylbutanoate
SMILESCC(C(=O)OC12CC3CC(O)(CC(C#N)(C3)C1)C2)C(C)C(F)(F)F
InChIInChI=1S/C17H22F3NO3/c1-10(11(2)17(18,19)20)13(22)24-16-5-12-3-14(7-16,9-21)6-15(23,4-12)8-16/h10-12,23H,3-8H2,1-2H3
InChIKeyKBLUTMPPNOSWBB-UHFFFAOYSA-N
MW345.36 g/mol
LogP3.34
Rot. Bonds3

About (3-cyano-5-hydroxy-1-adamantyl) 4,4,4-trifluoro-2,3-dimethylbutanoate

(3-cyano-5-hydroxy-1-adamantyl) 4,4,4-trifluoro-2,3-dimethylbutanoate (PubChem CID 21063647) has the molecular formula C17H22F3NO3 and a molecular weight of 345.36 g/mol. Its IUPAC name is (3-cyano-5-hydroxy-1-adamantyl) 4,4,4-trifluoro-2,3-dimethylbutanoate.

Molecular Properties

Compound Name(3-cyano-5-hydroxy-1-adamantyl) 4,4,4-trifluoro-2,3-dimethylbutanoate
PubChem CID21063647
Molecular FormulaC17H22F3NO3
Molecular Weight345.36 g/mol
Exact Mass345.16
IUPAC Name(3-cyano-5-hydroxy-1-adamantyl) 4,4,4-trifluoro-2,3-dimethylbutanoate
SMILESCC(C(=O)OC12CC3CC(O)(CC(C#N)(C3)C1)C2)C(C)C(F)(F)F
InChIInChI=1S/C17H22F3NO3/c1-10(11(2)17(18,19)20)13(22)24-16-5-12-3-14(7-16,9-21)6-15(23,4-12)8-16/h10-12,23H,3-8H2,1-2H3
InChIKeyKBLUTMPPNOSWBB-UHFFFAOYSA-N
XLogP3.34
TPSA70.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.36
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3-cyano-5-hydroxy-1-adamantyl) 4,4,4-trifluoro-2,3-dimethylbutanoate?
The IUPAC name of (3-cyano-5-hydroxy-1-adamantyl) 4,4,4-trifluoro-2,3-dimethylbutanoate (CID 21063647) is (3-cyano-5-hydroxy-1-adamantyl) 4,4,4-trifluoro-2,3-dimethylbutanoate.
What is the SMILES notation for (3-cyano-5-hydroxy-1-adamantyl) 4,4,4-trifluoro-2,3-dimethylbutanoate?
The canonical SMILES for (3-cyano-5-hydroxy-1-adamantyl) 4,4,4-trifluoro-2,3-dimethylbutanoate is CC(C(=O)OC12CC3CC(O)(CC(C#N)(C3)C1)C2)C(C)C(F)(F)F.
What is the InChIKey of (3-cyano-5-hydroxy-1-adamantyl) 4,4,4-trifluoro-2,3-dimethylbutanoate?
The InChIKey is KBLUTMPPNOSWBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22F3NO3/c1-10(11(2)17(18,19)20)13(22)24-16-5-12-3-14(7-16,9-21)6-15(23,4-12)8-16/h10-12,23H,3-8H2,1-2H3.
What are the key properties of (3-cyano-5-hydroxy-1-adamantyl) 4,4,4-trifluoro-2,3-dimethylbutanoate?
(3-cyano-5-hydroxy-1-adamantyl) 4,4,4-trifluoro-2,3-dimethylbutanoate has a molecular weight of 345.36 g/mol, XLogP of 3.34, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-cyano-5-hydroxy-1-adamantyl) 4,4,4-trifluoro-2,3-dimethylbutanoate is sourced from PubChem (CID 21063647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).