[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

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Related Compounds

(5-hydroxy-2-adamantyl) 2,2-difluoropropanoate
CID 58108063
(5-cyclohexyl-2-adamantyl) 2,2-difluoropropanoate
CID 158300716
methyl 3-(4-methylphenyl)adamantane-1-carboxylate
CID 3985939
methyl (5R,7R)-3-(4-methylphenyl)adamantane-1-carboxylate
CID 98116671
[2-[[3-(4-methylphenyl)-1-adamantyl]methoxy]-2-oxoethyl] 2,2-difluoropropanoate;[3-[[3-(4-methylphenyl)-1-adamantyl]methoxy]-3-oxopropyl] 2,2-difluoropropanoate
CID 157312743
[3-(4-methylphenyl)-1-adamantyl]methyl 2,2-difluoro-2-sulfanylacetate
CID 88869779
[3-(4-tert-butylphenyl)-1-adamantyl]methyl 2,2-difluoropropanoate;[3-(2,4-dimethylphenyl)-1-adamantyl]methyl 2,2-difluoropropanoate
CID 91042953
[2-amino-2-(4-methylphenyl)cyclopropyl] 2,2,2-trifluoroacetate
CID 170786168
(2-hydroxy-1-adamantyl)methyl 2,2-difluoropropanoate
CID 59602419
1-adamantylmethoxymethyl 4-(2,2-difluoropropanoyloxy)adamantane-1-carboxylate
CID 89089933
1-[4-[4-(4-tert-butylphenyl)phenyl]phenyl]adamantane
CID 170924975
N-[4-(1-adamantyl)-2-methylphenyl]-2,2,2-trifluoroacetamide
CID 91679525

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).