[5-(4-methylphenyl)-2-adamantyl] 2,2-difluoropropanoate

C20H24F2O2 — CID 157160499

IUPAC[5-(4-methylphenyl)-2-adamantyl] 2,2-difluoropropanoate
SMILESCc1ccc(C23CC4CC(C2)C(OC(=O)C(C)(F)F)C(C4)C3)cc1
InChIInChI=1S/C20H24F2O2/c1-12-3-5-16(6-4-12)20-9-13-7-14(10-20)17(15(8-13)11-20)24-18(23)19(2,21)22/h3-6,13-15,17H,7-11H2,1-2H3
InChIKeyKJNUVGZBPCIKIR-UHFFFAOYSA-N
MW334.41 g/mol
LogP4.64
Rot. Bonds3

About [5-(4-methylphenyl)-2-adamantyl] 2,2-difluoropropanoate

[5-(4-methylphenyl)-2-adamantyl] 2,2-difluoropropanoate (PubChem CID 157160499) has the molecular formula C20H24F2O2 and a molecular weight of 334.41 g/mol. Its IUPAC name is [5-(4-methylphenyl)-2-adamantyl] 2,2-difluoropropanoate.

Molecular Properties

Compound Name[5-(4-methylphenyl)-2-adamantyl] 2,2-difluoropropanoate
PubChem CID157160499
Molecular FormulaC20H24F2O2
Molecular Weight334.41 g/mol
Exact Mass334.17
IUPAC Name[5-(4-methylphenyl)-2-adamantyl] 2,2-difluoropropanoate
SMILESCc1ccc(C23CC4CC(C2)C(OC(=O)C(C)(F)F)C(C4)C3)cc1
InChIInChI=1S/C20H24F2O2/c1-12-3-5-16(6-4-12)20-9-13-7-14(10-20)17(15(8-13)11-20)24-18(23)19(2,21)22/h3-6,13-15,17H,7-11H2,1-2H3
InChIKeyKJNUVGZBPCIKIR-UHFFFAOYSA-N
XLogP4.64
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.41
LogP ≤ 54.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze [5-(4-methylphenyl)-2-adamantyl] 2,2-difluoropropanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [5-(4-methylphenyl)-2-adamantyl] 2,2-difluoropropanoate?
The IUPAC name of [5-(4-methylphenyl)-2-adamantyl] 2,2-difluoropropanoate (CID 157160499) is [5-(4-methylphenyl)-2-adamantyl] 2,2-difluoropropanoate.
What is the SMILES notation for [5-(4-methylphenyl)-2-adamantyl] 2,2-difluoropropanoate?
The canonical SMILES for [5-(4-methylphenyl)-2-adamantyl] 2,2-difluoropropanoate is Cc1ccc(C23CC4CC(C2)C(OC(=O)C(C)(F)F)C(C4)C3)cc1.
What is the InChIKey of [5-(4-methylphenyl)-2-adamantyl] 2,2-difluoropropanoate?
The InChIKey is KJNUVGZBPCIKIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24F2O2/c1-12-3-5-16(6-4-12)20-9-13-7-14(10-20)17(15(8-13)11-20)24-18(23)19(2,21)22/h3-6,13-15,17H,7-11H2,1-2H3.
What are the key properties of [5-(4-methylphenyl)-2-adamantyl] 2,2-difluoropropanoate?
[5-(4-methylphenyl)-2-adamantyl] 2,2-difluoropropanoate has a molecular weight of 334.41 g/mol, XLogP of 4.64, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(4-methylphenyl)-2-adamantyl] 2,2-difluoropropanoate is sourced from PubChem (CID 157160499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).