1-bromo-3-fluoroadamantane

C10H14BrF — CID 14968796

IUPAC1-bromo-3-fluoroadamantane
SMILESFC12CC3CC(C1)CC(Br)(C3)C2
InChIInChI=1S/C10H14BrF/c11-9-2-7-1-8(3-9)5-10(12,4-7)6-9/h7-8H,1-6H2
InChIKeyZGCQRAFVAQLBCH-UHFFFAOYSA-N
MW233.12 g/mol
LogP3.44
Rot. Bonds

About 1-bromo-3-fluoroadamantane

1-bromo-3-fluoroadamantane (PubChem CID 14968796) has the molecular formula C10H14BrF and a molecular weight of 233.12 g/mol. Its IUPAC name is 1-bromo-3-fluoroadamantane.

Molecular Properties

Compound Name1-bromo-3-fluoroadamantane
PubChem CID14968796
Molecular FormulaC10H14BrF
Molecular Weight233.12 g/mol
Exact Mass232.03
IUPAC Name1-bromo-3-fluoroadamantane
SMILESFC12CC3CC(C1)CC(Br)(C3)C2
InChIInChI=1S/C10H14BrF/c11-9-2-7-1-8(3-9)5-10(12,4-7)6-9/h7-8H,1-6H2
InChIKeyZGCQRAFVAQLBCH-UHFFFAOYSA-N
XLogP3.44
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.12
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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 1-bromo-3-fluoroadamantane?
The IUPAC name of 1-bromo-3-fluoroadamantane (CID 14968796) is 1-bromo-3-fluoroadamantane.
What is the SMILES notation for 1-bromo-3-fluoroadamantane?
The canonical SMILES for 1-bromo-3-fluoroadamantane is FC12CC3CC(C1)CC(Br)(C3)C2.
What is the InChIKey of 1-bromo-3-fluoroadamantane?
The InChIKey is ZGCQRAFVAQLBCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14BrF/c11-9-2-7-1-8(3-9)5-10(12,4-7)6-9/h7-8H,1-6H2.
What are the key properties of 1-bromo-3-fluoroadamantane?
1-bromo-3-fluoroadamantane has a molecular weight of 233.12 g/mol, XLogP of 3.44, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-3-fluoroadamantane is sourced from PubChem (CID 14968796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).