[3-(2,4,6-trimethylphenyl)-1-adamantyl]methyl 2,2-difluoropropanoate

C23H30F2O2 — CID 59602333

IUPAC[3-(2,4,6-trimethylphenyl)-1-adamantyl]methyl 2,2-difluoropropanoate
SMILESCc1cc(C)c(C23CC4CC(CC(COC(=O)C(C)(F)F)(C4)C2)C3)c(C)c1
InChIInChI=1S/C23H30F2O2/c1-14-5-15(2)19(16(3)6-14)23-10-17-7-18(11-23)9-22(8-17,12-23)13-27-20(26)21(4,24)25/h5-6,17-18H,7-13H2,1-4H3
InChIKeySQWGTLZQEFWTFY-UHFFFAOYSA-N
MW376.49 g/mol
LogP5.65
Rot. Bonds4

About [3-(2,4,6-trimethylphenyl)-1-adamantyl]methyl 2,2-difluoropropanoate

[3-(2,4,6-trimethylphenyl)-1-adamantyl]methyl 2,2-difluoropropanoate (PubChem CID 59602333) has the molecular formula C23H30F2O2 and a molecular weight of 376.49 g/mol. Its IUPAC name is [3-(2,4,6-trimethylphenyl)-1-adamantyl]methyl 2,2-difluoropropanoate.

Molecular Properties

Compound Name[3-(2,4,6-trimethylphenyl)-1-adamantyl]methyl 2,2-difluoropropanoate
PubChem CID59602333
Molecular FormulaC23H30F2O2
Molecular Weight376.49 g/mol
Exact Mass376.22
IUPAC Name[3-(2,4,6-trimethylphenyl)-1-adamantyl]methyl 2,2-difluoropropanoate
SMILESCc1cc(C)c(C23CC4CC(CC(COC(=O)C(C)(F)F)(C4)C2)C3)c(C)c1
InChIInChI=1S/C23H30F2O2/c1-14-5-15(2)19(16(3)6-14)23-10-17-7-18(11-23)9-22(8-17,12-23)13-27-20(26)21(4,24)25/h5-6,17-18H,7-13H2,1-4H3
InChIKeySQWGTLZQEFWTFY-UHFFFAOYSA-N
XLogP5.65
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.49
LogP ≤ 55.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of [3-(2,4,6-trimethylphenyl)-1-adamantyl]methyl 2,2-difluoropropanoate?
The IUPAC name of [3-(2,4,6-trimethylphenyl)-1-adamantyl]methyl 2,2-difluoropropanoate (CID 59602333) is [3-(2,4,6-trimethylphenyl)-1-adamantyl]methyl 2,2-difluoropropanoate.
What is the SMILES notation for [3-(2,4,6-trimethylphenyl)-1-adamantyl]methyl 2,2-difluoropropanoate?
The canonical SMILES for [3-(2,4,6-trimethylphenyl)-1-adamantyl]methyl 2,2-difluoropropanoate is Cc1cc(C)c(C23CC4CC(CC(COC(=O)C(C)(F)F)(C4)C2)C3)c(C)c1.
What is the InChIKey of [3-(2,4,6-trimethylphenyl)-1-adamantyl]methyl 2,2-difluoropropanoate?
The InChIKey is SQWGTLZQEFWTFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30F2O2/c1-14-5-15(2)19(16(3)6-14)23-10-17-7-18(11-23)9-22(8-17,12-23)13-27-20(26)21(4,24)25/h5-6,17-18H,7-13H2,1-4H3.
What are the key properties of [3-(2,4,6-trimethylphenyl)-1-adamantyl]methyl 2,2-difluoropropanoate?
[3-(2,4,6-trimethylphenyl)-1-adamantyl]methyl 2,2-difluoropropanoate has a molecular weight of 376.49 g/mol, XLogP of 5.65, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2,4,6-trimethylphenyl)-1-adamantyl]methyl 2,2-difluoropropanoate is sourced from PubChem (CID 59602333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).