1-fluoro-3-(fluoromethyl)adamantane

C11H16F2 — CID 6424240

IUPAC1-fluoro-3-(fluoromethyl)adamantane
SMILESFCC12CC3CC(CC(F)(C3)C1)C2
InChIInChI=1S/C11H16F2/c12-7-10-2-8-1-9(3-10)5-11(13,4-8)6-10/h8-9H,1-7H2
InChIKeyQXOXPFJUUBPQPE-UHFFFAOYSA-N
MW186.24 g/mol
LogP3.26
Rot. Bonds1

About 1-fluoro-3-(fluoromethyl)adamantane

1-fluoro-3-(fluoromethyl)adamantane (PubChem CID 6424240) has the molecular formula C11H16F2 and a molecular weight of 186.24 g/mol. Its IUPAC name is 1-fluoro-3-(fluoromethyl)adamantane.

Molecular Properties

Compound Name1-fluoro-3-(fluoromethyl)adamantane
PubChem CID6424240
Molecular FormulaC11H16F2
Molecular Weight186.24 g/mol
Exact Mass186.12
IUPAC Name1-fluoro-3-(fluoromethyl)adamantane
SMILESFCC12CC3CC(CC(F)(C3)C1)C2
InChIInChI=1S/C11H16F2/c12-7-10-2-8-1-9(3-10)5-11(13,4-8)6-10/h8-9H,1-7H2
InChIKeyQXOXPFJUUBPQPE-UHFFFAOYSA-N
XLogP3.26
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.24
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of 1-fluoro-3-(fluoromethyl)adamantane?
The IUPAC name of 1-fluoro-3-(fluoromethyl)adamantane (CID 6424240) is 1-fluoro-3-(fluoromethyl)adamantane.
What is the SMILES notation for 1-fluoro-3-(fluoromethyl)adamantane?
The canonical SMILES for 1-fluoro-3-(fluoromethyl)adamantane is FCC12CC3CC(CC(F)(C3)C1)C2.
What is the InChIKey of 1-fluoro-3-(fluoromethyl)adamantane?
The InChIKey is QXOXPFJUUBPQPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16F2/c12-7-10-2-8-1-9(3-10)5-11(13,4-8)6-10/h8-9H,1-7H2.
What are the key properties of 1-fluoro-3-(fluoromethyl)adamantane?
1-fluoro-3-(fluoromethyl)adamantane has a molecular weight of 186.24 g/mol, XLogP of 3.26, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-fluoro-3-(fluoromethyl)adamantane is sourced from PubChem (CID 6424240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).