1,3-dibromo-5,7-bis(trifluoromethyl)adamantane

C12H12Br2F6 — CID 12502529

IUPAC1,3-dibromo-5,7-bis(trifluoromethyl)adamantane
SMILESFC(F)(F)C12CC3(Br)CC(Br)(C1)CC(C(F)(F)F)(C3)C2
InChIInChI=1S/C12H12Br2F6/c13-9-2-7(11(15,16)17)1-8(4-9,12(18,19)20)5-10(14,3-7)6-9/h1-6H2
InChIKeySPOYIONQSAAPNA-UHFFFAOYSA-N
MW430.02 g/mol
LogP5.73
Rot. Bonds

About 1,3-dibromo-5,7-bis(trifluoromethyl)adamantane

1,3-dibromo-5,7-bis(trifluoromethyl)adamantane (PubChem CID 12502529) has the molecular formula C12H12Br2F6 and a molecular weight of 430.02 g/mol. Its IUPAC name is 1,3-dibromo-5,7-bis(trifluoromethyl)adamantane.

Molecular Properties

Compound Name1,3-dibromo-5,7-bis(trifluoromethyl)adamantane
PubChem CID12502529
Molecular FormulaC12H12Br2F6
Molecular Weight430.02 g/mol
Exact Mass427.92
IUPAC Name1,3-dibromo-5,7-bis(trifluoromethyl)adamantane
SMILESFC(F)(F)C12CC3(Br)CC(Br)(C1)CC(C(F)(F)F)(C3)C2
InChIInChI=1S/C12H12Br2F6/c13-9-2-7(11(15,16)17)1-8(4-9,12(18,19)20)5-10(14,3-7)6-9/h1-6H2
InChIKeySPOYIONQSAAPNA-UHFFFAOYSA-N
XLogP5.73
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.02
LogP ≤ 55.73
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 1,3-dibromo-5,7-bis(trifluoromethyl)adamantane?
The IUPAC name of 1,3-dibromo-5,7-bis(trifluoromethyl)adamantane (CID 12502529) is 1,3-dibromo-5,7-bis(trifluoromethyl)adamantane.
What is the SMILES notation for 1,3-dibromo-5,7-bis(trifluoromethyl)adamantane?
The canonical SMILES for 1,3-dibromo-5,7-bis(trifluoromethyl)adamantane is FC(F)(F)C12CC3(Br)CC(Br)(C1)CC(C(F)(F)F)(C3)C2.
What is the InChIKey of 1,3-dibromo-5,7-bis(trifluoromethyl)adamantane?
The InChIKey is SPOYIONQSAAPNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12Br2F6/c13-9-2-7(11(15,16)17)1-8(4-9,12(18,19)20)5-10(14,3-7)6-9/h1-6H2.
What are the key properties of 1,3-dibromo-5,7-bis(trifluoromethyl)adamantane?
1,3-dibromo-5,7-bis(trifluoromethyl)adamantane has a molecular weight of 430.02 g/mol, XLogP of 5.73, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dibromo-5,7-bis(trifluoromethyl)adamantane is sourced from PubChem (CID 12502529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).