1,3-bis(trifluoromethyl)adamantane

C12H14F6 — CID 13197349

IUPAC1,3-bis(trifluoromethyl)adamantane
SMILESFC(F)(F)C12CC3CC(C1)CC(C(F)(F)F)(C3)C2
InChIInChI=1S/C12H14F6/c13-11(14,15)9-2-7-1-8(4-9)5-10(3-7,6-9)12(16,17)18/h7-8H,1-6H2
InChIKeyICBCJGRWYRAICX-UHFFFAOYSA-N
MW272.23 g/mol
LogP4.70
Rot. Bonds

About 1,3-bis(trifluoromethyl)adamantane

1,3-bis(trifluoromethyl)adamantane (PubChem CID 13197349) has the molecular formula C12H14F6 and a molecular weight of 272.23 g/mol. Its IUPAC name is 1,3-bis(trifluoromethyl)adamantane.

Molecular Properties

Compound Name1,3-bis(trifluoromethyl)adamantane
PubChem CID13197349
Molecular FormulaC12H14F6
Molecular Weight272.23 g/mol
Exact Mass272.10
IUPAC Name1,3-bis(trifluoromethyl)adamantane
SMILESFC(F)(F)C12CC3CC(C1)CC(C(F)(F)F)(C3)C2
InChIInChI=1S/C12H14F6/c13-11(14,15)9-2-7-1-8(4-9)5-10(3-7,6-9)12(16,17)18/h7-8H,1-6H2
InChIKeyICBCJGRWYRAICX-UHFFFAOYSA-N
XLogP4.70
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.23
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of 1,3-bis(trifluoromethyl)adamantane?
The IUPAC name of 1,3-bis(trifluoromethyl)adamantane (CID 13197349) is 1,3-bis(trifluoromethyl)adamantane.
What is the SMILES notation for 1,3-bis(trifluoromethyl)adamantane?
The canonical SMILES for 1,3-bis(trifluoromethyl)adamantane is FC(F)(F)C12CC3CC(C1)CC(C(F)(F)F)(C3)C2.
What is the InChIKey of 1,3-bis(trifluoromethyl)adamantane?
The InChIKey is ICBCJGRWYRAICX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F6/c13-11(14,15)9-2-7-1-8(4-9)5-10(3-7,6-9)12(16,17)18/h7-8H,1-6H2.
What are the key properties of 1,3-bis(trifluoromethyl)adamantane?
1,3-bis(trifluoromethyl)adamantane has a molecular weight of 272.23 g/mol, XLogP of 4.70, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis(trifluoromethyl)adamantane is sourced from PubChem (CID 13197349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).