2,2-difluoropropyl 3-butoxyadamantane-1-carboxylate;2,2-difluoropropyl 3-ethoxyadamantane-1-carboxylate

C34H52F4O6 — CID 123259647

IUPAC2,2-difluoropropyl 3-butoxyadamantane-1-carboxylate;2,2-difluoropropyl 3-ethoxyadamantane-1-carboxylate
SMILESCCCCOC12CC3CC(C1)CC(C(=O)OCC(C)(F)F)(C3)C2.CCOC12CC3CC(C1)CC(C(=O)OCC(C)(F)F)(C3)C2
InChIInChI=1S/C18H28F2O3.C16H24F2O3/c1-3-4-5-23-18-9-13-6-14(10-18)8-17(7-13,11-18)15(21)22-12-16(2,19)20;1-3-21-16-7-11-4-12(8-16)6-15(5-11,9-16)13(19)20-10-14(2,17)18/h13-14H,3-12H2,1-2H3;11-12H,3-10H2,1-2H3
InChIKeyBTYTUDWPMZURIN-UHFFFAOYSA-N
MW632.78 g/mol
LogP7.90
Rot. Bonds12

About 2,2-difluoropropyl 3-butoxyadamantane-1-carboxylate;2,2-difluoropropyl 3-ethoxyadamantane-1-carboxylate

2,2-difluoropropyl 3-butoxyadamantane-1-carboxylate;2,2-difluoropropyl 3-ethoxyadamantane-1-carboxylate (PubChem CID 123259647) has the molecular formula C34H52F4O6 and a molecular weight of 632.78 g/mol. Its IUPAC name is 2,2-difluoropropyl 3-butoxyadamantane-1-carboxylate;2,2-difluoropropyl 3-ethoxyadamantane-1-carboxylate.

Molecular Properties

Compound Name2,2-difluoropropyl 3-butoxyadamantane-1-carboxylate;2,2-difluoropropyl 3-ethoxyadamantane-1-carboxylate
PubChem CID123259647
Molecular FormulaC34H52F4O6
Molecular Weight632.78 g/mol
Exact Mass632.37
IUPAC Name2,2-difluoropropyl 3-butoxyadamantane-1-carboxylate;2,2-difluoropropyl 3-ethoxyadamantane-1-carboxylate
SMILESCCCCOC12CC3CC(C1)CC(C(=O)OCC(C)(F)F)(C3)C2.CCOC12CC3CC(C1)CC(C(=O)OCC(C)(F)F)(C3)C2
InChIInChI=1S/C18H28F2O3.C16H24F2O3/c1-3-4-5-23-18-9-13-6-14(10-18)8-17(7-13,11-18)15(21)22-12-16(2,19)20;1-3-21-16-7-11-4-12(8-16)6-15(5-11,9-16)13(19)20-10-14(2,17)18/h13-14H,3-12H2,1-2H3;11-12H,3-10H2,1-2H3
InChIKeyBTYTUDWPMZURIN-UHFFFAOYSA-N
XLogP7.90
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.78
LogP ≤ 57.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 2,2-difluoropropyl 3-butoxyadamantane-1-carboxylate;2,2-difluoropropyl 3-ethoxyadamantane-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2,2-difluoropropyl 3-butoxyadamantane-1-carboxylate;2,2-difluoropropyl 5-butoxyadamantane-2-carboxylate;2,2-difluoropropyl 3,5-dimethoxyadamantane-1-carboxylate;2,2-difluoropropyl 3-ethoxyadamantane-1-carboxylate;2,2-difluoropropyl 3-methoxyadamantane-1-carboxylate
CID 158057148
2,2-difluoropropyl 3-[2-[(3-hydroxy-1-adamantyl)oxy]-2-oxoethoxy]adamantane-1-carboxylate
CID 58264790
2,2-difluoropropyl 3-[(3-hydroxy-1-adamantyl)methoxycarbonyloxy]adamantane-1-carboxylate
CID 157260819
butyl 3-(3-butoxycarbonyl-1-adamantyl)adamantane-1-carboxylate
CID 139894352
2,2-difluoropropyl 3-hydroxy-5-methoxyadamantane-1-carboxylate
CID 58341536
2-[3-(adamantane-1-carbonyloxy)adamantane-1-carbonyl]oxy-1,1-difluoroethanesulfonate
CID 156681635
2-[(3-hydroxy-1-adamantyl)oxy]ethyl 2,2-difluoropropanoate
CID 59602370
[4,4-difluoro-3-(trifluoromethyl)pentyl] 3-(2,2-dimethylbutanoyloxy)adamantane-1-carboxylate
CID 176774433
2,2,3,3,4,4,5,5,5-nonafluoropentyl 3-(2-methylprop-2-enoyloxy)adamantane-1-carboxylate
CID 137432134
(2,2-difluoro-2-sulfanylethyl) 3-hydroxyadamantane-1-carboxylate
CID 148762586
ethyl 3-methyladamantane-1-carboxylate
CID 91035381
tridecyl adamantane-1-carboxylate
CID 585445

Frequently Asked Questions

What is the IUPAC name of 2,2-difluoropropyl 3-butoxyadamantane-1-carboxylate;2,2-difluoropropyl 3-ethoxyadamantane-1-carboxylate?
The IUPAC name of 2,2-difluoropropyl 3-butoxyadamantane-1-carboxylate;2,2-difluoropropyl 3-ethoxyadamantane-1-carboxylate (CID 123259647) is 2,2-difluoropropyl 3-butoxyadamantane-1-carboxylate;2,2-difluoropropyl 3-ethoxyadamantane-1-carboxylate.
What is the SMILES notation for 2,2-difluoropropyl 3-butoxyadamantane-1-carboxylate;2,2-difluoropropyl 3-ethoxyadamantane-1-carboxylate?
The canonical SMILES for 2,2-difluoropropyl 3-butoxyadamantane-1-carboxylate;2,2-difluoropropyl 3-ethoxyadamantane-1-carboxylate is CCCCOC12CC3CC(C1)CC(C(=O)OCC(C)(F)F)(C3)C2.CCOC12CC3CC(C1)CC(C(=O)OCC(C)(F)F)(C3)C2.
What is the InChIKey of 2,2-difluoropropyl 3-butoxyadamantane-1-carboxylate;2,2-difluoropropyl 3-ethoxyadamantane-1-carboxylate?
The InChIKey is BTYTUDWPMZURIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28F2O3.C16H24F2O3/c1-3-4-5-23-18-9-13-6-14(10-18)8-17(7-13,11-18)15(21)22-12-16(2,19)20;1-3-21-16-7-11-4-12(8-16)6-15(5-11,9-16)13(19)20-10-14(2,17)18/h13-14H,3-12H2,1-2H3;11-12H,3-10H2,1-2H3.
What are the key properties of 2,2-difluoropropyl 3-butoxyadamantane-1-carboxylate;2,2-difluoropropyl 3-ethoxyadamantane-1-carboxylate?
2,2-difluoropropyl 3-butoxyadamantane-1-carboxylate;2,2-difluoropropyl 3-ethoxyadamantane-1-carboxylate has a molecular weight of 632.78 g/mol, XLogP of 7.90, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoropropyl 3-butoxyadamantane-1-carboxylate;2,2-difluoropropyl 3-ethoxyadamantane-1-carboxylate is sourced from PubChem (CID 123259647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).