1,3,5-trifluoroadamantane

C10H13F3 — CID 12566525

IUPAC1,3,5-trifluoroadamantane
SMILESFC12CC3CC(F)(C1)CC(F)(C3)C2
InChIInChI=1S/C10H13F3/c11-8-1-7-2-9(12,4-8)6-10(13,3-7)5-8/h7H,1-6H2
InChIKeyXYBQGLJTESAKPT-UHFFFAOYSA-N
MW190.21 g/mol
LogP3.11
Rot. Bonds

About 1,3,5-trifluoroadamantane

1,3,5-trifluoroadamantane (PubChem CID 12566525) has the molecular formula C10H13F3 and a molecular weight of 190.21 g/mol. Its IUPAC name is 1,3,5-trifluoroadamantane.

Molecular Properties

Compound Name1,3,5-trifluoroadamantane
PubChem CID12566525
Molecular FormulaC10H13F3
Molecular Weight190.21 g/mol
Exact Mass190.10
IUPAC Name1,3,5-trifluoroadamantane
SMILESFC12CC3CC(F)(C1)CC(F)(C3)C2
InChIInChI=1S/C10H13F3/c11-8-1-7-2-9(12,4-8)6-10(13,3-7)5-8/h7H,1-6H2
InChIKeyXYBQGLJTESAKPT-UHFFFAOYSA-N
XLogP3.11
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.21
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of 1,3,5-trifluoroadamantane?
The IUPAC name of 1,3,5-trifluoroadamantane (CID 12566525) is 1,3,5-trifluoroadamantane.
What is the SMILES notation for 1,3,5-trifluoroadamantane?
The canonical SMILES for 1,3,5-trifluoroadamantane is FC12CC3CC(F)(C1)CC(F)(C3)C2.
What is the InChIKey of 1,3,5-trifluoroadamantane?
The InChIKey is XYBQGLJTESAKPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13F3/c11-8-1-7-2-9(12,4-8)6-10(13,3-7)5-8/h7H,1-6H2.
What are the key properties of 1,3,5-trifluoroadamantane?
1,3,5-trifluoroadamantane has a molecular weight of 190.21 g/mol, XLogP of 3.11, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,5-trifluoroadamantane is sourced from PubChem (CID 12566525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).