[3-(4-methyl-9H-fluoren-1-yl)-1-adamantyl]methyl 2,2-difluoropropanoate

C28H30F2O2 — CID 59616217

IUPAC[3-(4-methyl-9H-fluoren-1-yl)-1-adamantyl]methyl 2,2-difluoropropanoate
SMILESCc1ccc(C23CC4CC(CC(COC(=O)C(C)(F)F)(C4)C2)C3)c2c1-c1ccccc1C2
InChIInChI=1S/C28H30F2O2/c1-17-7-8-23(22-10-20-5-3-4-6-21(20)24(17)22)28-13-18-9-19(14-28)12-27(11-18,15-28)16-32-25(31)26(2,29)30/h3-8,18-19H,9-16H2,1-2H3
InChIKeyIVMSWEJIYXFGEP-UHFFFAOYSA-N
MW436.54 g/mol
LogP6.60
Rot. Bonds4

About [3-(4-methyl-9H-fluoren-1-yl)-1-adamantyl]methyl 2,2-difluoropropanoate

[3-(4-methyl-9H-fluoren-1-yl)-1-adamantyl]methyl 2,2-difluoropropanoate (PubChem CID 59616217) has the molecular formula C28H30F2O2 and a molecular weight of 436.54 g/mol. Its IUPAC name is [3-(4-methyl-9H-fluoren-1-yl)-1-adamantyl]methyl 2,2-difluoropropanoate.

Molecular Properties

Compound Name[3-(4-methyl-9H-fluoren-1-yl)-1-adamantyl]methyl 2,2-difluoropropanoate
PubChem CID59616217
Molecular FormulaC28H30F2O2
Molecular Weight436.54 g/mol
Exact Mass436.22
IUPAC Name[3-(4-methyl-9H-fluoren-1-yl)-1-adamantyl]methyl 2,2-difluoropropanoate
SMILESCc1ccc(C23CC4CC(CC(COC(=O)C(C)(F)F)(C4)C2)C3)c2c1-c1ccccc1C2
InChIInChI=1S/C28H30F2O2/c1-17-7-8-23(22-10-20-5-3-4-6-21(20)24(17)22)28-13-18-9-19(14-28)12-27(11-18,15-28)16-32-25(31)26(2,29)30/h3-8,18-19H,9-16H2,1-2H3
InChIKeyIVMSWEJIYXFGEP-UHFFFAOYSA-N
XLogP6.60
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.54
LogP ≤ 56.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of [3-(4-methyl-9H-fluoren-1-yl)-1-adamantyl]methyl 2,2-difluoropropanoate?
The IUPAC name of [3-(4-methyl-9H-fluoren-1-yl)-1-adamantyl]methyl 2,2-difluoropropanoate (CID 59616217) is [3-(4-methyl-9H-fluoren-1-yl)-1-adamantyl]methyl 2,2-difluoropropanoate.
What is the SMILES notation for [3-(4-methyl-9H-fluoren-1-yl)-1-adamantyl]methyl 2,2-difluoropropanoate?
The canonical SMILES for [3-(4-methyl-9H-fluoren-1-yl)-1-adamantyl]methyl 2,2-difluoropropanoate is Cc1ccc(C23CC4CC(CC(COC(=O)C(C)(F)F)(C4)C2)C3)c2c1-c1ccccc1C2.
What is the InChIKey of [3-(4-methyl-9H-fluoren-1-yl)-1-adamantyl]methyl 2,2-difluoropropanoate?
The InChIKey is IVMSWEJIYXFGEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30F2O2/c1-17-7-8-23(22-10-20-5-3-4-6-21(20)24(17)22)28-13-18-9-19(14-28)12-27(11-18,15-28)16-32-25(31)26(2,29)30/h3-8,18-19H,9-16H2,1-2H3.
What are the key properties of [3-(4-methyl-9H-fluoren-1-yl)-1-adamantyl]methyl 2,2-difluoropropanoate?
[3-(4-methyl-9H-fluoren-1-yl)-1-adamantyl]methyl 2,2-difluoropropanoate has a molecular weight of 436.54 g/mol, XLogP of 6.60, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-methyl-9H-fluoren-1-yl)-1-adamantyl]methyl 2,2-difluoropropanoate is sourced from PubChem (CID 59616217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).