1-adamantyl-[2-(4-bromo-2-fluoroanilino)-2-oxoethyl]azanium

C18H23BrFN2O+ — CID 9032194

IUPAC1-adamantyl-[2-(4-bromo-2-fluoroanilino)-2-oxoethyl]azanium
SMILESO=C(C[NH2+]C12CC3CC(CC(C3)C1)C2)Nc1ccc(Br)cc1F
InChIInChI=1S/C18H22BrFN2O/c19-14-1-2-16(15(20)6-14)22-17(23)10-21-18-7-11-3-12(8-18)5-13(4-11)9-18/h1-2,6,11-13,21H,3-5,7-10H2,(H,22,23)/p+1
InChIKeyNXBJALDDQMNITP-UHFFFAOYSA-O
MW382.30 g/mol
LogP3.06
Rot. Bonds4

About 1-adamantyl-[2-(4-bromo-2-fluoroanilino)-2-oxoethyl]azanium

1-adamantyl-[2-(4-bromo-2-fluoroanilino)-2-oxoethyl]azanium (PubChem CID 9032194) has the molecular formula C18H23BrFN2O+ and a molecular weight of 382.30 g/mol. Its IUPAC name is 1-adamantyl-[2-(4-bromo-2-fluoroanilino)-2-oxoethyl]azanium.

Molecular Properties

Compound Name1-adamantyl-[2-(4-bromo-2-fluoroanilino)-2-oxoethyl]azanium
PubChem CID9032194
Molecular FormulaC18H23BrFN2O+
Molecular Weight382.30 g/mol
Exact Mass381.10
IUPAC Name1-adamantyl-[2-(4-bromo-2-fluoroanilino)-2-oxoethyl]azanium
SMILESO=C(C[NH2+]C12CC3CC(CC(C3)C1)C2)Nc1ccc(Br)cc1F
InChIInChI=1S/C18H22BrFN2O/c19-14-1-2-16(15(20)6-14)22-17(23)10-21-18-7-11-3-12(8-18)5-13(4-11)9-18/h1-2,6,11-13,21H,3-5,7-10H2,(H,22,23)/p+1
InChIKeyNXBJALDDQMNITP-UHFFFAOYSA-O
XLogP3.06
TPSA45.71 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.30
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-adamantyl-[2-(4-bromo-2-fluoroanilino)-2-oxoethyl]azanium?
The IUPAC name of 1-adamantyl-[2-(4-bromo-2-fluoroanilino)-2-oxoethyl]azanium (CID 9032194) is 1-adamantyl-[2-(4-bromo-2-fluoroanilino)-2-oxoethyl]azanium.
What is the SMILES notation for 1-adamantyl-[2-(4-bromo-2-fluoroanilino)-2-oxoethyl]azanium?
The canonical SMILES for 1-adamantyl-[2-(4-bromo-2-fluoroanilino)-2-oxoethyl]azanium is O=C(C[NH2+]C12CC3CC(CC(C3)C1)C2)Nc1ccc(Br)cc1F.
What is the InChIKey of 1-adamantyl-[2-(4-bromo-2-fluoroanilino)-2-oxoethyl]azanium?
The InChIKey is NXBJALDDQMNITP-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H22BrFN2O/c19-14-1-2-16(15(20)6-14)22-17(23)10-21-18-7-11-3-12(8-18)5-13(4-11)9-18/h1-2,6,11-13,21H,3-5,7-10H2,(H,22,23)/p+1.
What are the key properties of 1-adamantyl-[2-(4-bromo-2-fluoroanilino)-2-oxoethyl]azanium?
1-adamantyl-[2-(4-bromo-2-fluoroanilino)-2-oxoethyl]azanium has a molecular weight of 382.30 g/mol, XLogP of 3.06, 4 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-adamantyl-[2-(4-bromo-2-fluoroanilino)-2-oxoethyl]azanium is sourced from PubChem (CID 9032194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).