[2-[4-(difluoromethoxy)anilino]-2-oxoethyl] adamantane-1-carboxylate

C20H23F2NO4 — CID 3621508

IUPAC[2-[4-(difluoromethoxy)anilino]-2-oxoethyl] adamantane-1-carboxylate
SMILESO=C(COC(=O)C12CC3CC(CC(C3)C1)C2)Nc1ccc(OC(F)F)cc1
InChIInChI=1S/C20H23F2NO4/c21-19(22)27-16-3-1-15(2-4-16)23-17(24)11-26-18(25)20-8-12-5-13(9-20)7-14(6-12)10-20/h1-4,12-14,19H,5-11H2,(H,23,24)
InChIKeyBPZOJVFOSSNPSY-UHFFFAOYSA-N
MW379.40 g/mol
LogP3.99
Rot. Bonds6

About [2-[4-(difluoromethoxy)anilino]-2-oxoethyl] adamantane-1-carboxylate

[2-[4-(difluoromethoxy)anilino]-2-oxoethyl] adamantane-1-carboxylate (PubChem CID 3621508) has the molecular formula C20H23F2NO4 and a molecular weight of 379.40 g/mol. Its IUPAC name is [2-[4-(difluoromethoxy)anilino]-2-oxoethyl] adamantane-1-carboxylate.

Molecular Properties

Compound Name[2-[4-(difluoromethoxy)anilino]-2-oxoethyl] adamantane-1-carboxylate
PubChem CID3621508
Molecular FormulaC20H23F2NO4
Molecular Weight379.40 g/mol
Exact Mass379.16
IUPAC Name[2-[4-(difluoromethoxy)anilino]-2-oxoethyl] adamantane-1-carboxylate
SMILESO=C(COC(=O)C12CC3CC(CC(C3)C1)C2)Nc1ccc(OC(F)F)cc1
InChIInChI=1S/C20H23F2NO4/c21-19(22)27-16-3-1-15(2-4-16)23-17(24)11-26-18(25)20-8-12-5-13(9-20)7-14(6-12)10-20/h1-4,12-14,19H,5-11H2,(H,23,24)
InChIKeyBPZOJVFOSSNPSY-UHFFFAOYSA-N
XLogP3.99
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.40
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [2-[4-(difluoromethoxy)anilino]-2-oxoethyl] adamantane-1-carboxylate?
The IUPAC name of [2-[4-(difluoromethoxy)anilino]-2-oxoethyl] adamantane-1-carboxylate (CID 3621508) is [2-[4-(difluoromethoxy)anilino]-2-oxoethyl] adamantane-1-carboxylate.
What is the SMILES notation for [2-[4-(difluoromethoxy)anilino]-2-oxoethyl] adamantane-1-carboxylate?
The canonical SMILES for [2-[4-(difluoromethoxy)anilino]-2-oxoethyl] adamantane-1-carboxylate is O=C(COC(=O)C12CC3CC(CC(C3)C1)C2)Nc1ccc(OC(F)F)cc1.
What is the InChIKey of [2-[4-(difluoromethoxy)anilino]-2-oxoethyl] adamantane-1-carboxylate?
The InChIKey is BPZOJVFOSSNPSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23F2NO4/c21-19(22)27-16-3-1-15(2-4-16)23-17(24)11-26-18(25)20-8-12-5-13(9-20)7-14(6-12)10-20/h1-4,12-14,19H,5-11H2,(H,23,24).
What are the key properties of [2-[4-(difluoromethoxy)anilino]-2-oxoethyl] adamantane-1-carboxylate?
[2-[4-(difluoromethoxy)anilino]-2-oxoethyl] adamantane-1-carboxylate has a molecular weight of 379.40 g/mol, XLogP of 3.99, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(difluoromethoxy)anilino]-2-oxoethyl] adamantane-1-carboxylate is sourced from PubChem (CID 3621508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).