[2-(2,6-difluoroanilino)-2-oxoethyl] 3-bromoadamantane-1-carboxylate

C19H20BrF2NO3 — CID 4165511

IUPAC[2-(2,6-difluoroanilino)-2-oxoethyl] 3-bromoadamantane-1-carboxylate
SMILESO=C(COC(=O)C12CC3CC(CC(Br)(C3)C1)C2)Nc1c(F)cccc1F
InChIInChI=1S/C19H20BrF2NO3/c20-19-7-11-4-12(8-19)6-18(5-11,10-19)17(25)26-9-15(24)23-16-13(21)2-1-3-14(16)22/h1-3,11-12H,4-10H2,(H,23,24)
InChIKeyGXSWSXFPBMDFLS-UHFFFAOYSA-N
MW428.27 g/mol
LogP4.18
Rot. Bonds4

About [2-(2,6-difluoroanilino)-2-oxoethyl] 3-bromoadamantane-1-carboxylate

[2-(2,6-difluoroanilino)-2-oxoethyl] 3-bromoadamantane-1-carboxylate (PubChem CID 4165511) has the molecular formula C19H20BrF2NO3 and a molecular weight of 428.27 g/mol. Its IUPAC name is [2-(2,6-difluoroanilino)-2-oxoethyl] 3-bromoadamantane-1-carboxylate.

Molecular Properties

Compound Name[2-(2,6-difluoroanilino)-2-oxoethyl] 3-bromoadamantane-1-carboxylate
PubChem CID4165511
Molecular FormulaC19H20BrF2NO3
Molecular Weight428.27 g/mol
Exact Mass427.06
IUPAC Name[2-(2,6-difluoroanilino)-2-oxoethyl] 3-bromoadamantane-1-carboxylate
SMILESO=C(COC(=O)C12CC3CC(CC(Br)(C3)C1)C2)Nc1c(F)cccc1F
InChIInChI=1S/C19H20BrF2NO3/c20-19-7-11-4-12(8-19)6-18(5-11,10-19)17(25)26-9-15(24)23-16-13(21)2-1-3-14(16)22/h1-3,11-12H,4-10H2,(H,23,24)
InChIKeyGXSWSXFPBMDFLS-UHFFFAOYSA-N
XLogP4.18
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.27
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[2-(4-Carbamoylanilino)-2-oxoethyl] 2-(3-bromo-1-adamantyl)acetate
CID 4211830
(2-Anilino-2-oxoethyl) 3-chloroadamantane-1-carboxylate
CID 4620225
2-(2-Fluoroanilino)-2-oxoethyl 1-adamantanecarboxylate
CID 5008790
[1-(4-Acetamidoanilino)-1-oxopropan-2-yl] 2-(3-bromo-1-adamantyl)acetate
CID 3554739
[2-(3-Fluoroanilino)-2-oxoethyl] 3,3-diphenylpropanoate
CID 2385792
[2-(4-Morpholin-4-ylanilino)-2-oxoethyl] adamantane-1-carboxylate
CID 3508300
[2-(4-Bromo-2-fluoroanilino)-2-oxoethyl] 3-hydroxyadamantane-1-carboxylate
CID 5181433
[2-[(1,5-Dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl] 3-bromoadamantane-1-carboxylate
CID 5226113
[2-(2,6-Difluoroanilino)-2-oxoethyl] 3-acetamidoadamantane-1-carboxylate
CID 16287645
[2-(2,5-Difluoroanilino)-2-oxoethyl] adamantane-1-carboxylate
CID 3277490
3-bromo-N-(2,4-difluorophenyl)adamantane-1-carboxamide
CID 4129414
[2-(3,4-Difluoroanilino)-2-oxoethyl] 3,3-diphenylpropanoate
CID 2348290

Frequently Asked Questions

What is the IUPAC name of [2-(2,6-difluoroanilino)-2-oxoethyl] 3-bromoadamantane-1-carboxylate?
The IUPAC name of [2-(2,6-difluoroanilino)-2-oxoethyl] 3-bromoadamantane-1-carboxylate (CID 4165511) is [2-(2,6-difluoroanilino)-2-oxoethyl] 3-bromoadamantane-1-carboxylate.
What is the SMILES notation for [2-(2,6-difluoroanilino)-2-oxoethyl] 3-bromoadamantane-1-carboxylate?
The canonical SMILES for [2-(2,6-difluoroanilino)-2-oxoethyl] 3-bromoadamantane-1-carboxylate is O=C(COC(=O)C12CC3CC(CC(Br)(C3)C1)C2)Nc1c(F)cccc1F.
What is the InChIKey of [2-(2,6-difluoroanilino)-2-oxoethyl] 3-bromoadamantane-1-carboxylate?
The InChIKey is GXSWSXFPBMDFLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20BrF2NO3/c20-19-7-11-4-12(8-19)6-18(5-11,10-19)17(25)26-9-15(24)23-16-13(21)2-1-3-14(16)22/h1-3,11-12H,4-10H2,(H,23,24).
What are the key properties of [2-(2,6-difluoroanilino)-2-oxoethyl] 3-bromoadamantane-1-carboxylate?
[2-(2,6-difluoroanilino)-2-oxoethyl] 3-bromoadamantane-1-carboxylate has a molecular weight of 428.27 g/mol, XLogP of 4.18, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,6-difluoroanilino)-2-oxoethyl] 3-bromoadamantane-1-carboxylate is sourced from PubChem (CID 4165511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).