2-[(1-adamantylmethylamino)methyl]-4-bromo-6-fluorophenol

C18H23BrFNO — CID 118725729

IUPAC2-[(1-adamantylmethylamino)methyl]-4-bromo-6-fluorophenol
SMILESOc1c(F)cc(Br)cc1CNCC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C18H23BrFNO/c19-15-4-14(17(22)16(20)5-15)9-21-10-18-6-11-1-12(7-18)3-13(2-11)8-18/h4-5,11-13,21-22H,1-3,6-10H2
InChIKeyDKGJJHRTQVTXNQ-UHFFFAOYSA-N
MW368.29 g/mol
LogP4.60
Rot. Bonds4

About 2-[(1-adamantylmethylamino)methyl]-4-bromo-6-fluorophenol

2-[(1-adamantylmethylamino)methyl]-4-bromo-6-fluorophenol (PubChem CID 118725729) has the molecular formula C18H23BrFNO and a molecular weight of 368.29 g/mol. Its IUPAC name is 2-[(1-adamantylmethylamino)methyl]-4-bromo-6-fluorophenol.

Molecular Properties

Compound Name2-[(1-adamantylmethylamino)methyl]-4-bromo-6-fluorophenol
PubChem CID118725729
Molecular FormulaC18H23BrFNO
Molecular Weight368.29 g/mol
Exact Mass367.09
IUPAC Name2-[(1-adamantylmethylamino)methyl]-4-bromo-6-fluorophenol
SMILESOc1c(F)cc(Br)cc1CNCC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C18H23BrFNO/c19-15-4-14(17(22)16(20)5-15)9-21-10-18-6-11-1-12(7-18)3-13(2-11)8-18/h4-5,11-13,21-22H,1-3,6-10H2
InChIKeyDKGJJHRTQVTXNQ-UHFFFAOYSA-N
XLogP4.60
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.29
LogP ≤ 54.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(1-adamantylmethylamino)methyl]-4-bromo-6-fluorophenol?
The IUPAC name of 2-[(1-adamantylmethylamino)methyl]-4-bromo-6-fluorophenol (CID 118725729) is 2-[(1-adamantylmethylamino)methyl]-4-bromo-6-fluorophenol.
What is the SMILES notation for 2-[(1-adamantylmethylamino)methyl]-4-bromo-6-fluorophenol?
The canonical SMILES for 2-[(1-adamantylmethylamino)methyl]-4-bromo-6-fluorophenol is Oc1c(F)cc(Br)cc1CNCC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 2-[(1-adamantylmethylamino)methyl]-4-bromo-6-fluorophenol?
The InChIKey is DKGJJHRTQVTXNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23BrFNO/c19-15-4-14(17(22)16(20)5-15)9-21-10-18-6-11-1-12(7-18)3-13(2-11)8-18/h4-5,11-13,21-22H,1-3,6-10H2.
What are the key properties of 2-[(1-adamantylmethylamino)methyl]-4-bromo-6-fluorophenol?
2-[(1-adamantylmethylamino)methyl]-4-bromo-6-fluorophenol has a molecular weight of 368.29 g/mol, XLogP of 4.60, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-adamantylmethylamino)methyl]-4-bromo-6-fluorophenol is sourced from PubChem (CID 118725729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).