[3-(2,4-dimethylphenyl)-1-adamantyl]methyl 2,2-difluoropropanoate

C22H28F2O2 — CID 59602299

IUPAC[3-(2,4-dimethylphenyl)-1-adamantyl]methyl 2,2-difluoropropanoate
SMILESCc1ccc(C23CC4CC(CC(COC(=O)C(C)(F)F)(C4)C2)C3)c(C)c1
InChIInChI=1S/C22H28F2O2/c1-14-4-5-18(15(2)6-14)22-10-16-7-17(11-22)9-21(8-16,12-22)13-26-19(25)20(3,23)24/h4-6,16-17H,7-13H2,1-3H3
InChIKeyRLNJYJTXWNFIBB-UHFFFAOYSA-N
MW362.46 g/mol
LogP5.34
Rot. Bonds4

About [3-(2,4-dimethylphenyl)-1-adamantyl]methyl 2,2-difluoropropanoate

[3-(2,4-dimethylphenyl)-1-adamantyl]methyl 2,2-difluoropropanoate (PubChem CID 59602299) has the molecular formula C22H28F2O2 and a molecular weight of 362.46 g/mol. Its IUPAC name is [3-(2,4-dimethylphenyl)-1-adamantyl]methyl 2,2-difluoropropanoate.

Molecular Properties

Compound Name[3-(2,4-dimethylphenyl)-1-adamantyl]methyl 2,2-difluoropropanoate
PubChem CID59602299
Molecular FormulaC22H28F2O2
Molecular Weight362.46 g/mol
Exact Mass362.21
IUPAC Name[3-(2,4-dimethylphenyl)-1-adamantyl]methyl 2,2-difluoropropanoate
SMILESCc1ccc(C23CC4CC(CC(COC(=O)C(C)(F)F)(C4)C2)C3)c(C)c1
InChIInChI=1S/C22H28F2O2/c1-14-4-5-18(15(2)6-14)22-10-16-7-17(11-22)9-21(8-16,12-22)13-26-19(25)20(3,23)24/h4-6,16-17H,7-13H2,1-3H3
InChIKeyRLNJYJTXWNFIBB-UHFFFAOYSA-N
XLogP5.34
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.46
LogP ≤ 55.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of [3-(2,4-dimethylphenyl)-1-adamantyl]methyl 2,2-difluoropropanoate?
The IUPAC name of [3-(2,4-dimethylphenyl)-1-adamantyl]methyl 2,2-difluoropropanoate (CID 59602299) is [3-(2,4-dimethylphenyl)-1-adamantyl]methyl 2,2-difluoropropanoate.
What is the SMILES notation for [3-(2,4-dimethylphenyl)-1-adamantyl]methyl 2,2-difluoropropanoate?
The canonical SMILES for [3-(2,4-dimethylphenyl)-1-adamantyl]methyl 2,2-difluoropropanoate is Cc1ccc(C23CC4CC(CC(COC(=O)C(C)(F)F)(C4)C2)C3)c(C)c1.
What is the InChIKey of [3-(2,4-dimethylphenyl)-1-adamantyl]methyl 2,2-difluoropropanoate?
The InChIKey is RLNJYJTXWNFIBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28F2O2/c1-14-4-5-18(15(2)6-14)22-10-16-7-17(11-22)9-21(8-16,12-22)13-26-19(25)20(3,23)24/h4-6,16-17H,7-13H2,1-3H3.
What are the key properties of [3-(2,4-dimethylphenyl)-1-adamantyl]methyl 2,2-difluoropropanoate?
[3-(2,4-dimethylphenyl)-1-adamantyl]methyl 2,2-difluoropropanoate has a molecular weight of 362.46 g/mol, XLogP of 5.34, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2,4-dimethylphenyl)-1-adamantyl]methyl 2,2-difluoropropanoate is sourced from PubChem (CID 59602299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).