(2-phenyl-1-adamantyl)methyl 2,2-difluoroacetate

C19H22F2O2 — CID 58225825

IUPAC(2-phenyl-1-adamantyl)methyl 2,2-difluoroacetate
SMILESO=C(OCC12CC3CC(CC(C3)C1c1ccccc1)C2)C(F)F
InChIInChI=1S/C19H22F2O2/c20-17(21)18(22)23-11-19-9-12-6-13(10-19)8-15(7-12)16(19)14-4-2-1-3-5-14/h1-5,12-13,15-17H,6-11H2
InChIKeyJLVHKVBFOLUUTL-UHFFFAOYSA-N
MW320.38 g/mol
LogP4.40
Rot. Bonds4

About (2-phenyl-1-adamantyl)methyl 2,2-difluoroacetate

(2-phenyl-1-adamantyl)methyl 2,2-difluoroacetate (PubChem CID 58225825) has the molecular formula C19H22F2O2 and a molecular weight of 320.38 g/mol. Its IUPAC name is (2-phenyl-1-adamantyl)methyl 2,2-difluoroacetate.

Molecular Properties

Compound Name(2-phenyl-1-adamantyl)methyl 2,2-difluoroacetate
PubChem CID58225825
Molecular FormulaC19H22F2O2
Molecular Weight320.38 g/mol
Exact Mass320.16
IUPAC Name(2-phenyl-1-adamantyl)methyl 2,2-difluoroacetate
SMILESO=C(OCC12CC3CC(CC(C3)C1c1ccccc1)C2)C(F)F
InChIInChI=1S/C19H22F2O2/c20-17(21)18(22)23-11-19-9-12-6-13(10-19)8-15(7-12)16(19)14-4-2-1-3-5-14/h1-5,12-13,15-17H,6-11H2
InChIKeyJLVHKVBFOLUUTL-UHFFFAOYSA-N
XLogP4.40
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.38
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2-phenyl-1-adamantyl)methyl 2,2-difluoroacetate?
The IUPAC name of (2-phenyl-1-adamantyl)methyl 2,2-difluoroacetate (CID 58225825) is (2-phenyl-1-adamantyl)methyl 2,2-difluoroacetate.
What is the SMILES notation for (2-phenyl-1-adamantyl)methyl 2,2-difluoroacetate?
The canonical SMILES for (2-phenyl-1-adamantyl)methyl 2,2-difluoroacetate is O=C(OCC12CC3CC(CC(C3)C1c1ccccc1)C2)C(F)F.
What is the InChIKey of (2-phenyl-1-adamantyl)methyl 2,2-difluoroacetate?
The InChIKey is JLVHKVBFOLUUTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22F2O2/c20-17(21)18(22)23-11-19-9-12-6-13(10-19)8-15(7-12)16(19)14-4-2-1-3-5-14/h1-5,12-13,15-17H,6-11H2.
What are the key properties of (2-phenyl-1-adamantyl)methyl 2,2-difluoroacetate?
(2-phenyl-1-adamantyl)methyl 2,2-difluoroacetate has a molecular weight of 320.38 g/mol, XLogP of 4.40, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2-phenyl-1-adamantyl)methyl 2,2-difluoroacetate is sourced from PubChem (CID 58225825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).