[2-(4-bromo-2-fluoroanilino)-2-oxoethyl] adamantane-1-carboxylate

C19H21BrFNO3 — CID 3355781

IUPAC[2-(4-bromo-2-fluoroanilino)-2-oxoethyl] adamantane-1-carboxylate
SMILESO=C(COC(=O)C12CC3CC(CC(C3)C1)C2)Nc1ccc(Br)cc1F
InChIInChI=1S/C19H21BrFNO3/c20-14-1-2-16(15(21)6-14)22-17(23)10-25-18(24)19-7-11-3-12(8-19)5-13(4-11)9-19/h1-2,6,11-13H,3-5,7-10H2,(H,22,23)
InChIKeySGVAPXQGJHLYDR-UHFFFAOYSA-N
MW410.28 g/mol
LogP4.29
Rot. Bonds4

About [2-(4-bromo-2-fluoroanilino)-2-oxoethyl] adamantane-1-carboxylate

[2-(4-bromo-2-fluoroanilino)-2-oxoethyl] adamantane-1-carboxylate (PubChem CID 3355781) has the molecular formula C19H21BrFNO3 and a molecular weight of 410.28 g/mol. Its IUPAC name is [2-(4-bromo-2-fluoroanilino)-2-oxoethyl] adamantane-1-carboxylate.

Molecular Properties

Compound Name[2-(4-bromo-2-fluoroanilino)-2-oxoethyl] adamantane-1-carboxylate
PubChem CID3355781
Molecular FormulaC19H21BrFNO3
Molecular Weight410.28 g/mol
Exact Mass409.07
IUPAC Name[2-(4-bromo-2-fluoroanilino)-2-oxoethyl] adamantane-1-carboxylate
SMILESO=C(COC(=O)C12CC3CC(CC(C3)C1)C2)Nc1ccc(Br)cc1F
InChIInChI=1S/C19H21BrFNO3/c20-14-1-2-16(15(21)6-14)22-17(23)10-25-18(24)19-7-11-3-12(8-19)5-13(4-11)9-19/h1-2,6,11-13H,3-5,7-10H2,(H,22,23)
InChIKeySGVAPXQGJHLYDR-UHFFFAOYSA-N
XLogP4.29
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.28
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [2-(4-bromo-2-fluoroanilino)-2-oxoethyl] adamantane-1-carboxylate?
The IUPAC name of [2-(4-bromo-2-fluoroanilino)-2-oxoethyl] adamantane-1-carboxylate (CID 3355781) is [2-(4-bromo-2-fluoroanilino)-2-oxoethyl] adamantane-1-carboxylate.
What is the SMILES notation for [2-(4-bromo-2-fluoroanilino)-2-oxoethyl] adamantane-1-carboxylate?
The canonical SMILES for [2-(4-bromo-2-fluoroanilino)-2-oxoethyl] adamantane-1-carboxylate is O=C(COC(=O)C12CC3CC(CC(C3)C1)C2)Nc1ccc(Br)cc1F.
What is the InChIKey of [2-(4-bromo-2-fluoroanilino)-2-oxoethyl] adamantane-1-carboxylate?
The InChIKey is SGVAPXQGJHLYDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21BrFNO3/c20-14-1-2-16(15(21)6-14)22-17(23)10-25-18(24)19-7-11-3-12(8-19)5-13(4-11)9-19/h1-2,6,11-13H,3-5,7-10H2,(H,22,23).
What are the key properties of [2-(4-bromo-2-fluoroanilino)-2-oxoethyl] adamantane-1-carboxylate?
[2-(4-bromo-2-fluoroanilino)-2-oxoethyl] adamantane-1-carboxylate has a molecular weight of 410.28 g/mol, XLogP of 4.29, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-bromo-2-fluoroanilino)-2-oxoethyl] adamantane-1-carboxylate is sourced from PubChem (CID 3355781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).