[2-(2,5-difluoroanilino)-2-oxoethyl] 3-bromoadamantane-1-carboxylate

C19H20BrF2NO3 — CID 3597518

IUPAC[2-(2,5-difluoroanilino)-2-oxoethyl] 3-bromoadamantane-1-carboxylate
SMILESO=C(COC(=O)C12CC3CC(CC(Br)(C3)C1)C2)Nc1cc(F)ccc1F
InChIInChI=1S/C19H20BrF2NO3/c20-19-7-11-3-12(8-19)6-18(5-11,10-19)17(25)26-9-16(24)23-15-4-13(21)1-2-14(15)22/h1-2,4,11-12H,3,5-10H2,(H,23,24)
InChIKeyQOAVYFGUAJKQER-UHFFFAOYSA-N
MW428.27 g/mol
LogP4.18
Rot. Bonds4

About [2-(2,5-difluoroanilino)-2-oxoethyl] 3-bromoadamantane-1-carboxylate

[2-(2,5-difluoroanilino)-2-oxoethyl] 3-bromoadamantane-1-carboxylate (PubChem CID 3597518) has the molecular formula C19H20BrF2NO3 and a molecular weight of 428.27 g/mol. Its IUPAC name is [2-(2,5-difluoroanilino)-2-oxoethyl] 3-bromoadamantane-1-carboxylate.

Molecular Properties

Compound Name[2-(2,5-difluoroanilino)-2-oxoethyl] 3-bromoadamantane-1-carboxylate
PubChem CID3597518
Molecular FormulaC19H20BrF2NO3
Molecular Weight428.27 g/mol
Exact Mass427.06
IUPAC Name[2-(2,5-difluoroanilino)-2-oxoethyl] 3-bromoadamantane-1-carboxylate
SMILESO=C(COC(=O)C12CC3CC(CC(Br)(C3)C1)C2)Nc1cc(F)ccc1F
InChIInChI=1S/C19H20BrF2NO3/c20-19-7-11-3-12(8-19)6-18(5-11,10-19)17(25)26-9-16(24)23-15-4-13(21)1-2-14(15)22/h1-2,4,11-12H,3,5-10H2,(H,23,24)
InChIKeyQOAVYFGUAJKQER-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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Frequently Asked Questions

What is the IUPAC name of [2-(2,5-difluoroanilino)-2-oxoethyl] 3-bromoadamantane-1-carboxylate?
The IUPAC name of [2-(2,5-difluoroanilino)-2-oxoethyl] 3-bromoadamantane-1-carboxylate (CID 3597518) is [2-(2,5-difluoroanilino)-2-oxoethyl] 3-bromoadamantane-1-carboxylate.
What is the SMILES notation for [2-(2,5-difluoroanilino)-2-oxoethyl] 3-bromoadamantane-1-carboxylate?
The canonical SMILES for [2-(2,5-difluoroanilino)-2-oxoethyl] 3-bromoadamantane-1-carboxylate is O=C(COC(=O)C12CC3CC(CC(Br)(C3)C1)C2)Nc1cc(F)ccc1F.
What is the InChIKey of [2-(2,5-difluoroanilino)-2-oxoethyl] 3-bromoadamantane-1-carboxylate?
The InChIKey is QOAVYFGUAJKQER-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20BrF2NO3/c20-19-7-11-3-12(8-19)6-18(5-11,10-19)17(25)26-9-16(24)23-15-4-13(21)1-2-14(15)22/h1-2,4,11-12H,3,5-10H2,(H,23,24).
What are the key properties of [2-(2,5-difluoroanilino)-2-oxoethyl] 3-bromoadamantane-1-carboxylate?
[2-(2,5-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-(2,5-difluoroanilino)-2-oxoethyl] 3-bromoadamantane-1-carboxylate is sourced from PubChem (CID 3597518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).