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

C83H126F10O16 — CID 158057148

IUPAC2,2-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
SMILESCCCCOC12CC3CC(C1)C(C(=O)OCC(C)(F)F)C(C3)C2.CCCCOC12CC3CC(C1)CC(C(=O)OCC(C)(F)F)(C3)C2.CCOC12CC3CC(C1)CC(C(=O)OCC(C)(F)F)(C3)C2.COC12CC3CC(C1)CC(C(=O)OCC(C)(F)F)(C3)C2.COC12CC3CC(OC)(C1)CC(C(=O)OCC(C)(F)F)(C3)C2
InChIInChI=1S/2C18H28F2O3.C16H24F2O4.C16H24F2O3.C15H22F2O3/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;1-3-4-5-23-18-8-12-6-13(9-18)15(14(7-12)10-18)16(21)22-11-17(2,19)20;1-13(17,18)10-22-12(19)14-4-11-5-15(7-14,20-2)9-16(6-11,8-14)21-3;1-3-21-16-7-11-4-12(8-16)6-15(5-11,9-16)13(19)20-10-14(2,17)18;1-13(16,17)9-20-12(18)14-4-10-3-11(5-14)7-15(6-10,8-14)19-2/h13-14H,3-12H2,1-2H3;12-15H,3-11H2,1-2H3;11H,4-10H2,1-3H3;11-12H,3-10H2,1-2H3;10-11H,3-9H2,1-2H3
InChIKeyFKESBQGJACVDCS-UHFFFAOYSA-N
MW1569.88 g/mol
LogP18.21
Rot. Bonds28

About 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

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 (PubChem CID 158057148) has the molecular formula C83H126F10O16 and a molecular weight of 1569.88 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2,2-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
PubChem CID158057148
Molecular FormulaC83H126F10O16
Molecular Weight1569.88 g/mol
Exact Mass1568.89
IUPAC Name2,2-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
SMILESCCCCOC12CC3CC(C1)C(C(=O)OCC(C)(F)F)C(C3)C2.CCCCOC12CC3CC(C1)CC(C(=O)OCC(C)(F)F)(C3)C2.CCOC12CC3CC(C1)CC(C(=O)OCC(C)(F)F)(C3)C2.COC12CC3CC(C1)CC(C(=O)OCC(C)(F)F)(C3)C2.COC12CC3CC(OC)(C1)CC(C(=O)OCC(C)(F)F)(C3)C2
InChIInChI=1S/2C18H28F2O3.C16H24F2O4.C16H24F2O3.C15H22F2O3/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;1-3-4-5-23-18-8-12-6-13(9-18)15(14(7-12)10-18)16(21)22-11-17(2,19)20;1-13(17,18)10-22-12(19)14-4-11-5-15(7-14,20-2)9-16(6-11,8-14)21-3;1-3-21-16-7-11-4-12(8-16)6-15(5-11,9-16)13(19)20-10-14(2,17)18;1-13(16,17)9-20-12(18)14-4-10-3-11(5-14)7-15(6-10,8-14)19-2/h13-14H,3-12H2,1-2H3;12-15H,3-11H2,1-2H3;11H,4-10H2,1-3H3;11-12H,3-10H2,1-2H3;10-11H,3-9H2,1-2H3
InChIKeyFKESBQGJACVDCS-UHFFFAOYSA-N
XLogP18.21
TPSA186.88 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds28
Heavy Atoms109
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001569.88
LogP ≤ 518.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 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 with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCCOC12CC3CC(C1)C(C(=O)OCC(C)(F)F)C(C3)C2.CCCCOC12CC3CC(C1)CC(C(=O)OCC(C)(F)F)(C3)C2.CCOC12CC3CC(C1)CC(C(=O)OCC(C)(F)F)(C3)C2.COC12CC3CC(C1)CC(C(=O)OCC(C)(F)F)(C3)C2.COC12CC3CC(OC)(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 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?
The InChIKey is FKESBQGJACVDCS-UHFFFAOYSA-N. The full InChI is InChI=1S/2C18H28F2O3.C16H24F2O4.C16H24F2O3.C15H22F2O3/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;1-3-4-5-23-18-8-12-6-13(9-18)15(14(7-12)10-18)16(21)22-11-17(2,19)20;1-13(17,18)10-22-12(19)14-4-11-5-15(7-14,20-2)9-16(6-11,8-14)21-3;1-3-21-16-7-11-4-12(8-16)6-15(5-11,9-16)13(19)20-10-14(2,17)18;1-13(16,17)9-20-12(18)14-4-10-3-11(5-14)7-15(6-10,8-14)19-2/h13-14H,3-12H2,1-2H3;12-15H,3-11H2,1-2H3;11H,4-10H2,1-3H3;11-12H,3-10H2,1-2H3;10-11H,3-9H2,1-2H3.
What are the key properties of 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?
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 has a molecular weight of 1569.88 g/mol, XLogP of 18.21, 28 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 158057148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).