[2-(1-adamantyl)-1,1,1,3,3,3-hexafluoropropan-2-yl] 2-methyl-2-(trifluoromethyl)butanoate

C19H23F9O2 — CID 21040553

IUPAC[2-(1-adamantyl)-1,1,1,3,3,3-hexafluoropropan-2-yl] 2-methyl-2-(trifluoromethyl)butanoate
SMILESCCC(C)(C(=O)OC(C(F)(F)F)(C(F)(F)F)C12CC3CC(CC(C3)C1)C2)C(F)(F)F
InChIInChI=1S/C19H23F9O2/c1-3-14(2,17(20,21)22)13(29)30-16(18(23,24)25,19(26,27)28)15-7-10-4-11(8-15)6-12(5-10)9-15/h10-12H,3-9H2,1-2H3
InChIKeyPDKSBQYKQCEROP-UHFFFAOYSA-N
MW454.37 g/mol
LogP6.59
Rot. Bonds4

About [2-(1-adamantyl)-1,1,1,3,3,3-hexafluoropropan-2-yl] 2-methyl-2-(trifluoromethyl)butanoate

[2-(1-adamantyl)-1,1,1,3,3,3-hexafluoropropan-2-yl] 2-methyl-2-(trifluoromethyl)butanoate (PubChem CID 21040553) has the molecular formula C19H23F9O2 and a molecular weight of 454.37 g/mol. Its IUPAC name is [2-(1-adamantyl)-1,1,1,3,3,3-hexafluoropropan-2-yl] 2-methyl-2-(trifluoromethyl)butanoate.

Molecular Properties

Compound Name[2-(1-adamantyl)-1,1,1,3,3,3-hexafluoropropan-2-yl] 2-methyl-2-(trifluoromethyl)butanoate
PubChem CID21040553
Molecular FormulaC19H23F9O2
Molecular Weight454.37 g/mol
Exact Mass454.16
IUPAC Name[2-(1-adamantyl)-1,1,1,3,3,3-hexafluoropropan-2-yl] 2-methyl-2-(trifluoromethyl)butanoate
SMILESCCC(C)(C(=O)OC(C(F)(F)F)(C(F)(F)F)C12CC3CC(CC(C3)C1)C2)C(F)(F)F
InChIInChI=1S/C19H23F9O2/c1-3-14(2,17(20,21)22)13(29)30-16(18(23,24)25,19(26,27)28)15-7-10-4-11(8-15)6-12(5-10)9-15/h10-12H,3-9H2,1-2H3
InChIKeyPDKSBQYKQCEROP-UHFFFAOYSA-N
XLogP6.59
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.37
LogP ≤ 56.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of [2-(1-adamantyl)-1,1,1,3,3,3-hexafluoropropan-2-yl] 2-methyl-2-(trifluoromethyl)butanoate?
The IUPAC name of [2-(1-adamantyl)-1,1,1,3,3,3-hexafluoropropan-2-yl] 2-methyl-2-(trifluoromethyl)butanoate (CID 21040553) is [2-(1-adamantyl)-1,1,1,3,3,3-hexafluoropropan-2-yl] 2-methyl-2-(trifluoromethyl)butanoate.
What is the SMILES notation for [2-(1-adamantyl)-1,1,1,3,3,3-hexafluoropropan-2-yl] 2-methyl-2-(trifluoromethyl)butanoate?
The canonical SMILES for [2-(1-adamantyl)-1,1,1,3,3,3-hexafluoropropan-2-yl] 2-methyl-2-(trifluoromethyl)butanoate is CCC(C)(C(=O)OC(C(F)(F)F)(C(F)(F)F)C12CC3CC(CC(C3)C1)C2)C(F)(F)F.
What is the InChIKey of [2-(1-adamantyl)-1,1,1,3,3,3-hexafluoropropan-2-yl] 2-methyl-2-(trifluoromethyl)butanoate?
The InChIKey is PDKSBQYKQCEROP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23F9O2/c1-3-14(2,17(20,21)22)13(29)30-16(18(23,24)25,19(26,27)28)15-7-10-4-11(8-15)6-12(5-10)9-15/h10-12H,3-9H2,1-2H3.
What are the key properties of [2-(1-adamantyl)-1,1,1,3,3,3-hexafluoropropan-2-yl] 2-methyl-2-(trifluoromethyl)butanoate?
[2-(1-adamantyl)-1,1,1,3,3,3-hexafluoropropan-2-yl] 2-methyl-2-(trifluoromethyl)butanoate has a molecular weight of 454.37 g/mol, XLogP of 6.59, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1-adamantyl)-1,1,1,3,3,3-hexafluoropropan-2-yl] 2-methyl-2-(trifluoromethyl)butanoate is sourced from PubChem (CID 21040553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).