(5-cyclohexyl-2-adamantyl) 2,2-difluoropropanoate

C19H28F2O2 — CID 158300716

IUPAC(5-cyclohexyl-2-adamantyl) 2,2-difluoropropanoate
SMILESCC(F)(F)C(=O)OC1C2CC3CC1CC(C1CCCCC1)(C3)C2
InChIInChI=1S/C19H28F2O2/c1-18(20,21)17(22)23-16-13-7-12-8-14(16)11-19(9-12,10-13)15-5-3-2-4-6-15/h12-16H,2-11H2,1H3
InChIKeyYZKYUWLOZJAKOV-UHFFFAOYSA-N
MW326.43 g/mol
LogP4.96
Rot. Bonds3

About (5-cyclohexyl-2-adamantyl) 2,2-difluoropropanoate

(5-cyclohexyl-2-adamantyl) 2,2-difluoropropanoate (PubChem CID 158300716) has the molecular formula C19H28F2O2 and a molecular weight of 326.43 g/mol. Its IUPAC name is (5-cyclohexyl-2-adamantyl) 2,2-difluoropropanoate.

Molecular Properties

Compound Name(5-cyclohexyl-2-adamantyl) 2,2-difluoropropanoate
PubChem CID158300716
Molecular FormulaC19H28F2O2
Molecular Weight326.43 g/mol
Exact Mass326.21
IUPAC Name(5-cyclohexyl-2-adamantyl) 2,2-difluoropropanoate
SMILESCC(F)(F)C(=O)OC1C2CC3CC1CC(C1CCCCC1)(C3)C2
InChIInChI=1S/C19H28F2O2/c1-18(20,21)17(22)23-16-13-7-12-8-14(16)11-19(9-12,10-13)15-5-3-2-4-6-15/h12-16H,2-11H2,1H3
InChIKeyYZKYUWLOZJAKOV-UHFFFAOYSA-N
XLogP4.96
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.43
LogP ≤ 54.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (5-cyclohexyl-2-adamantyl) 2,2-difluoropropanoate?
The IUPAC name of (5-cyclohexyl-2-adamantyl) 2,2-difluoropropanoate (CID 158300716) is (5-cyclohexyl-2-adamantyl) 2,2-difluoropropanoate.
What is the SMILES notation for (5-cyclohexyl-2-adamantyl) 2,2-difluoropropanoate?
The canonical SMILES for (5-cyclohexyl-2-adamantyl) 2,2-difluoropropanoate is CC(F)(F)C(=O)OC1C2CC3CC1CC(C1CCCCC1)(C3)C2.
What is the InChIKey of (5-cyclohexyl-2-adamantyl) 2,2-difluoropropanoate?
The InChIKey is YZKYUWLOZJAKOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28F2O2/c1-18(20,21)17(22)23-16-13-7-12-8-14(16)11-19(9-12,10-13)15-5-3-2-4-6-15/h12-16H,2-11H2,1H3.
What are the key properties of (5-cyclohexyl-2-adamantyl) 2,2-difluoropropanoate?
(5-cyclohexyl-2-adamantyl) 2,2-difluoropropanoate has a molecular weight of 326.43 g/mol, XLogP of 4.96, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5-cyclohexyl-2-adamantyl) 2,2-difluoropropanoate is sourced from PubChem (CID 158300716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).