2-[[4-(1,2-difluoropropan-2-yl)-4-methoxy-1-adamantyl]oxy]ethyl 2,2-difluoropropanoate

C19H28F4O4 — CID 67125005

IUPAC2-[[4-(1,2-difluoropropan-2-yl)-4-methoxy-1-adamantyl]oxy]ethyl 2,2-difluoropropanoate
SMILESCOC1(C(C)(F)CF)C2CC3CC1CC(OCCOC(=O)C(C)(F)F)(C3)C2
InChIInChI=1S/C19H28F4O4/c1-16(21,11-20)19(25-3)13-6-12-7-14(19)10-18(8-12,9-13)27-5-4-26-15(24)17(2,22)23/h12-14H,4-11H2,1-3H3
InChIKeyJKYDZLDQNWWNAY-UHFFFAOYSA-N
MW396.42 g/mol
LogP3.86
Rot. Bonds8

About 2-[[4-(1,2-difluoropropan-2-yl)-4-methoxy-1-adamantyl]oxy]ethyl 2,2-difluoropropanoate

2-[[4-(1,2-difluoropropan-2-yl)-4-methoxy-1-adamantyl]oxy]ethyl 2,2-difluoropropanoate (PubChem CID 67125005) has the molecular formula C19H28F4O4 and a molecular weight of 396.42 g/mol. Its IUPAC name is 2-[[4-(1,2-difluoropropan-2-yl)-4-methoxy-1-adamantyl]oxy]ethyl 2,2-difluoropropanoate.

Molecular Properties

Compound Name2-[[4-(1,2-difluoropropan-2-yl)-4-methoxy-1-adamantyl]oxy]ethyl 2,2-difluoropropanoate
PubChem CID67125005
Molecular FormulaC19H28F4O4
Molecular Weight396.42 g/mol
Exact Mass396.19
IUPAC Name2-[[4-(1,2-difluoropropan-2-yl)-4-methoxy-1-adamantyl]oxy]ethyl 2,2-difluoropropanoate
SMILESCOC1(C(C)(F)CF)C2CC3CC1CC(OCCOC(=O)C(C)(F)F)(C3)C2
InChIInChI=1S/C19H28F4O4/c1-16(21,11-20)19(25-3)13-6-12-7-14(19)10-18(8-12,9-13)27-5-4-26-15(24)17(2,22)23/h12-14H,4-11H2,1-3H3
InChIKeyJKYDZLDQNWWNAY-UHFFFAOYSA-N
XLogP3.86
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.42
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-(1,2-difluoropropan-2-yl)-4-methoxy-1-adamantyl]oxy]ethyl 2,2-difluoropropanoate?
The IUPAC name of 2-[[4-(1,2-difluoropropan-2-yl)-4-methoxy-1-adamantyl]oxy]ethyl 2,2-difluoropropanoate (CID 67125005) is 2-[[4-(1,2-difluoropropan-2-yl)-4-methoxy-1-adamantyl]oxy]ethyl 2,2-difluoropropanoate.
What is the SMILES notation for 2-[[4-(1,2-difluoropropan-2-yl)-4-methoxy-1-adamantyl]oxy]ethyl 2,2-difluoropropanoate?
The canonical SMILES for 2-[[4-(1,2-difluoropropan-2-yl)-4-methoxy-1-adamantyl]oxy]ethyl 2,2-difluoropropanoate is COC1(C(C)(F)CF)C2CC3CC1CC(OCCOC(=O)C(C)(F)F)(C3)C2.
What is the InChIKey of 2-[[4-(1,2-difluoropropan-2-yl)-4-methoxy-1-adamantyl]oxy]ethyl 2,2-difluoropropanoate?
The InChIKey is JKYDZLDQNWWNAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28F4O4/c1-16(21,11-20)19(25-3)13-6-12-7-14(19)10-18(8-12,9-13)27-5-4-26-15(24)17(2,22)23/h12-14H,4-11H2,1-3H3.
What are the key properties of 2-[[4-(1,2-difluoropropan-2-yl)-4-methoxy-1-adamantyl]oxy]ethyl 2,2-difluoropropanoate?
2-[[4-(1,2-difluoropropan-2-yl)-4-methoxy-1-adamantyl]oxy]ethyl 2,2-difluoropropanoate has a molecular weight of 396.42 g/mol, XLogP of 3.86, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(1,2-difluoropropan-2-yl)-4-methoxy-1-adamantyl]oxy]ethyl 2,2-difluoropropanoate is sourced from PubChem (CID 67125005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).