2-(1-adamantyl)propan-2-yl 2,2-difluoropropanoate

C16H24F2O2 — CID 91586468

IUPAC2-(1-adamantyl)propan-2-yl 2,2-difluoropropanoate
SMILESCC(F)(F)C(=O)OC(C)(C)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C16H24F2O2/c1-14(2,20-13(19)15(3,17)18)16-7-10-4-11(8-16)6-12(5-10)9-16/h10-12H,4-9H2,1-3H3
InChIKeyLNRGVCBKTSREQG-UHFFFAOYSA-N
MW286.36 g/mol
LogP4.18
Rot. Bonds3

About 2-(1-adamantyl)propan-2-yl 2,2-difluoropropanoate

2-(1-adamantyl)propan-2-yl 2,2-difluoropropanoate (PubChem CID 91586468) has the molecular formula C16H24F2O2 and a molecular weight of 286.36 g/mol. Its IUPAC name is 2-(1-adamantyl)propan-2-yl 2,2-difluoropropanoate.

Molecular Properties

Compound Name2-(1-adamantyl)propan-2-yl 2,2-difluoropropanoate
PubChem CID91586468
Molecular FormulaC16H24F2O2
Molecular Weight286.36 g/mol
Exact Mass286.17
IUPAC Name2-(1-adamantyl)propan-2-yl 2,2-difluoropropanoate
SMILESCC(F)(F)C(=O)OC(C)(C)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C16H24F2O2/c1-14(2,20-13(19)15(3,17)18)16-7-10-4-11(8-16)6-12(5-10)9-16/h10-12H,4-9H2,1-3H3
InChIKeyLNRGVCBKTSREQG-UHFFFAOYSA-N
XLogP4.18
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.36
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(1-adamantyl)propan-2-yl 2,2-difluoropropanoate?
The IUPAC name of 2-(1-adamantyl)propan-2-yl 2,2-difluoropropanoate (CID 91586468) is 2-(1-adamantyl)propan-2-yl 2,2-difluoropropanoate.
What is the SMILES notation for 2-(1-adamantyl)propan-2-yl 2,2-difluoropropanoate?
The canonical SMILES for 2-(1-adamantyl)propan-2-yl 2,2-difluoropropanoate is CC(F)(F)C(=O)OC(C)(C)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 2-(1-adamantyl)propan-2-yl 2,2-difluoropropanoate?
The InChIKey is LNRGVCBKTSREQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24F2O2/c1-14(2,20-13(19)15(3,17)18)16-7-10-4-11(8-16)6-12(5-10)9-16/h10-12H,4-9H2,1-3H3.
What are the key properties of 2-(1-adamantyl)propan-2-yl 2,2-difluoropropanoate?
2-(1-adamantyl)propan-2-yl 2,2-difluoropropanoate has a molecular weight of 286.36 g/mol, XLogP of 4.18, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-adamantyl)propan-2-yl 2,2-difluoropropanoate is sourced from PubChem (CID 91586468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).