1-fluoro-3-(trifluoromethyl)adamantane

C11H14F4 — CID 13401036

IUPAC1-fluoro-3-(trifluoromethyl)adamantane
SMILESFC12CC3CC(C1)CC(C(F)(F)F)(C3)C2
InChIInChI=1S/C11H14F4/c12-10-4-7-1-8(5-10)3-9(2-7,6-10)11(13,14)15/h7-8H,1-6H2
InChIKeyVBLXHEKPRVVEOC-UHFFFAOYSA-N
MW222.22 g/mol
LogP3.86
Rot. Bonds

About 1-fluoro-3-(trifluoromethyl)adamantane

1-fluoro-3-(trifluoromethyl)adamantane (PubChem CID 13401036) has the molecular formula C11H14F4 and a molecular weight of 222.22 g/mol. Its IUPAC name is 1-fluoro-3-(trifluoromethyl)adamantane.

Molecular Properties

Compound Name1-fluoro-3-(trifluoromethyl)adamantane
PubChem CID13401036
Molecular FormulaC11H14F4
Molecular Weight222.22 g/mol
Exact Mass222.10
IUPAC Name1-fluoro-3-(trifluoromethyl)adamantane
SMILESFC12CC3CC(C1)CC(C(F)(F)F)(C3)C2
InChIInChI=1S/C11H14F4/c12-10-4-7-1-8(5-10)3-9(2-7,6-10)11(13,14)15/h7-8H,1-6H2
InChIKeyVBLXHEKPRVVEOC-UHFFFAOYSA-N
XLogP3.86
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.22
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of 1-fluoro-3-(trifluoromethyl)adamantane?
The IUPAC name of 1-fluoro-3-(trifluoromethyl)adamantane (CID 13401036) is 1-fluoro-3-(trifluoromethyl)adamantane.
What is the SMILES notation for 1-fluoro-3-(trifluoromethyl)adamantane?
The canonical SMILES for 1-fluoro-3-(trifluoromethyl)adamantane is FC12CC3CC(C1)CC(C(F)(F)F)(C3)C2.
What is the InChIKey of 1-fluoro-3-(trifluoromethyl)adamantane?
The InChIKey is VBLXHEKPRVVEOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14F4/c12-10-4-7-1-8(5-10)3-9(2-7,6-10)11(13,14)15/h7-8H,1-6H2.
What are the key properties of 1-fluoro-3-(trifluoromethyl)adamantane?
1-fluoro-3-(trifluoromethyl)adamantane has a molecular weight of 222.22 g/mol, XLogP of 3.86, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-fluoro-3-(trifluoromethyl)adamantane is sourced from PubChem (CID 13401036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).