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

C29H32F2O2 — CID 70670055

IUPAC[3-(4-ethyl-9H-fluoren-1-yl)-1-adamantyl]methyl 2,2-difluoropropanoate
SMILESCCc1ccc(C23CC4CC(CC(COC(=O)C(C)(F)F)(C4)C2)C3)c2c1-c1ccccc1C2
InChIInChI=1S/C29H32F2O2/c1-3-20-8-9-24(23-11-21-6-4-5-7-22(21)25(20)23)29-14-18-10-19(15-29)13-28(12-18,16-29)17-33-26(32)27(2,30)31/h4-9,18-19H,3,10-17H2,1-2H3
InChIKeyQLLJQRFWCHPDPX-UHFFFAOYSA-N
MW450.57 g/mol
LogP6.86
Rot. Bonds5

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

[3-(4-ethyl-9H-fluoren-1-yl)-1-adamantyl]methyl 2,2-difluoropropanoate (PubChem CID 70670055) has the molecular formula C29H32F2O2 and a molecular weight of 450.57 g/mol. Its IUPAC name is [3-(4-ethyl-9H-fluoren-1-yl)-1-adamantyl]methyl 2,2-difluoropropanoate.

Molecular Properties

Compound Name[3-(4-ethyl-9H-fluoren-1-yl)-1-adamantyl]methyl 2,2-difluoropropanoate
PubChem CID70670055
Molecular FormulaC29H32F2O2
Molecular Weight450.57 g/mol
Exact Mass450.24
IUPAC Name[3-(4-ethyl-9H-fluoren-1-yl)-1-adamantyl]methyl 2,2-difluoropropanoate
SMILESCCc1ccc(C23CC4CC(CC(COC(=O)C(C)(F)F)(C4)C2)C3)c2c1-c1ccccc1C2
InChIInChI=1S/C29H32F2O2/c1-3-20-8-9-24(23-11-21-6-4-5-7-22(21)25(20)23)29-14-18-10-19(15-29)13-28(12-18,16-29)17-33-26(32)27(2,30)31/h4-9,18-19H,3,10-17H2,1-2H3
InChIKeyQLLJQRFWCHPDPX-UHFFFAOYSA-N
XLogP6.86
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.57
LogP ≤ 56.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of [3-(4-ethyl-9H-fluoren-1-yl)-1-adamantyl]methyl 2,2-difluoropropanoate?
The IUPAC name of [3-(4-ethyl-9H-fluoren-1-yl)-1-adamantyl]methyl 2,2-difluoropropanoate (CID 70670055) is [3-(4-ethyl-9H-fluoren-1-yl)-1-adamantyl]methyl 2,2-difluoropropanoate.
What is the SMILES notation for [3-(4-ethyl-9H-fluoren-1-yl)-1-adamantyl]methyl 2,2-difluoropropanoate?
The canonical SMILES for [3-(4-ethyl-9H-fluoren-1-yl)-1-adamantyl]methyl 2,2-difluoropropanoate is CCc1ccc(C23CC4CC(CC(COC(=O)C(C)(F)F)(C4)C2)C3)c2c1-c1ccccc1C2.
What is the InChIKey of [3-(4-ethyl-9H-fluoren-1-yl)-1-adamantyl]methyl 2,2-difluoropropanoate?
The InChIKey is QLLJQRFWCHPDPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32F2O2/c1-3-20-8-9-24(23-11-21-6-4-5-7-22(21)25(20)23)29-14-18-10-19(15-29)13-28(12-18,16-29)17-33-26(32)27(2,30)31/h4-9,18-19H,3,10-17H2,1-2H3.
What are the key properties of [3-(4-ethyl-9H-fluoren-1-yl)-1-adamantyl]methyl 2,2-difluoropropanoate?
[3-(4-ethyl-9H-fluoren-1-yl)-1-adamantyl]methyl 2,2-difluoropropanoate has a molecular weight of 450.57 g/mol, XLogP of 6.86, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-ethyl-9H-fluoren-1-yl)-1-adamantyl]methyl 2,2-difluoropropanoate is sourced from PubChem (CID 70670055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).